PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 2BLE Structure of human guanosine monophosphate reductase GMPR1 in complex with GMP 2005-03-03 2005-03-09 Bunkoczi, G.,Haroniti, A.,Ng, S.,von Delft, F.,Oppermann, U.,Arrowsmith, C.,Sundstrom, M.,Edwards, A.,Gileadi, O. Structure of Human Guanosine Monophosphate Reductase Gmpr1 in Complex with Gmp To be Published 0 0 0 0 1Z57 19278650 Crystal structure of human CLK1 in complex with 10Z-Hymenialdisine 2005-03-17 2005-04-12 Bullock, A.N.,Das, S.,Debreczeni, J.E.,Rellos, P.,Fedorov, O.,Niesen, F.H.,Guo, K.,Papagrigoriou, E.,Amos, A.L.,Cho, S.,Turk, B.E.,Ghosh, G.,Knapp, S. Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation. Structure 2009 17 352 362 1ZBQ Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD 2005-04-08 2005-04-26 Lukacik, P.,Shafqat, N.,Kavanagh, K.,Bray, J.,von Delft, F.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Oppermann, U. Crystal Structure Of Human 17-Beta-Hydroxysteroid Dehydrogenase Type 4 In Complex With NAD To be Published 0 0 0 0 2BP1 Structure of the aflatoxin aldehyde reductase in complex with NADPH 2005-04-17 2005-05-11 Debreczeni, J.E.,Lukacik, P.,Kavanagh, K.,Dubinina, E.,Bray, J.,Colebrook, S.,Haroniti, A.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,von Delft, F.,Gileadi, O.,Oppermann, U. Structure of the Aflatoxin Aldehyde Reductase in Complex with Nadph To be Published 0 0 0 0 2BR9 17085597 14-3-3 Protein Epsilon (Human) Complexed to Peptide 2005-05-03 2005-05-12 Yang, X.,Lee, W.H.,Sobott, F.,Papagrigoriou, E.,Robinson, C.V.,Grossmann, J.G.,Sundstrom, M.,Doyle, D.A.,Elkins, J.M. Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family. Proc.Natl.Acad.Sci.USA 2006 103 17237 0 2BT2 18434541 Structure of the regulator of G-protein signaling 16 2005-05-25 2005-06-03 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural Diversity in the Rgs Domain and its Interaction with Heterotrimeric G Protein Alpha- Subunits. Proc.Natl.Acad.Sci.USA 2008 105 6457 0 1ZSX Crystal Structure Of Human Potassium Channel Kv Beta-subunit (KCNAB2) 2005-05-25 2005-06-07 Wennerstrand, P.,Johannsson, I.,Ugochukwu, E.,Kavanagh, K.,Edwards, A.,Arrowsmith, C.,Williams, L.,Sundstrom, M.,Guo, K.,von Delft, F.,Oppermann, U. Crystal Structure Of Human Potassium Channel Kv Beta-subunit (KCNAB2) To be Published 0 0 0 0 1ZSY The structure of human mitochondrial 2-enoyl thioester reductase (CGI-63) 2005-05-25 2005-06-07 Lukacik, P.,Shafqat, N.,Kavanagh, K.L.,Johansson, C.,Smee, C.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,von Delft, F.,Oppermann, U. The structure of human mitochondrial 2-enoyl thioester reductase (CGI-63) To be Published 0 0 0 0 1ZX1 Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954 2005-06-06 2005-06-14 Jansson, A.,Wu, X.,Kavanagh, K.,Kerr, D.,Knox, R.,Walton, R.,Gunther, U.,Ludwig, C.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,von Delft, F.,Oppermann, U. Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954 To be Published 0 0 0 0 1ZSV Crystal structure of human NADP-dependent leukotriene B4 12-hydroxydehydrogenase 2005-05-25 2005-06-21 Turnbull, A.P.,Johansson, C.,Savitsky, P.,Guo, K.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,von Delft, F.,Oppermann, U. Crystal structure of human NADP-dependent leukotriene B4 12-hydroxydehydrogenase To be Published 0 0 0 0 1ZV4 18434541 Structure of the Regulator of G-Protein Signaling 17 (RGSZ2) 2005-06-01 2005-06-28 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 1ZW5 16684881 X-ray structure of Farnesyl diphosphate synthase protein 2005-06-03 2005-06-28 Kavanagh, K.L.,Guo, K.,Dunford, J.E.,Wu, X.,Knapp, S.,Ebetino, F.H.,Rogers, M.J.,Russell, R.G.,Oppermann, U. The molecular mechanism of nitrogen-containing bisphosphonates as antiosteoporosis drugs. Proc.Natl.Acad.Sci.USA 2006 103 7829 7834 2BUJ Crystal structure of the human Serine-threonine Kinase 16 in complex with staurosporine 2005-06-13 2005-07-05 Debreczeni, J.E.,Eswaran, J.,Bullock, A.,Filippakopoulos, P.,Kavanagh, K.,Amos, A.,Fedorov, O.,Sobott, F.,Ball, L.J.,von Delft, F.,Arrowsmith, C.,Sundstrom, M.,Edwards, A.,Knapp, S. Crystal Structure of the Human Serine-Threonine Kinase 16 in Complex with Staurosporine To be Published 0 0 0 0 2BVA 17292838 Crystal structure of the human P21-activated kinase 4 2005-06-23 2005-07-14 Eswaran, J.,Lee, W.H.,Debreczeni, J.E.,Filippakopoulos, P.,Turnbull, A.,Fedorov, O.,Deacon, S.W.,Peterson, J.R.,Knapp, S. Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks. Structure 2007 15 201 0 2A3K 16672235 Crystal Structure of the Human Protein Tyrosine Phosphatase, PTPN7 (HePTP, Hematopoietic Protein Tyrosine Phosphatase) 2005-06-24 2005-07-19 Eswaran, J.,Debreczeni, J.E.,Longman, E.,Barr, A.J.,Knapp, S. The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1. Protein Sci. 2006 15 1500 1505 2A8B 16441242 Crystal Structure of the Catalytic Domain of Human Tyrosine Phosphatase Receptor, Type R 2005-07-07 2005-07-19 Eswaran, J.,von Kries, J.P.,Marsden, B.,Longman, E.,Debreczeni, J.E.,Ugochukwu, E.,Turnbull, A.,Lee, W.H.,Knapp, S.,Barr, A.J. Crystal structures and inhibitor identification for PTPN5, PTPRR and PTPN7: a family of human MAPK-specific protein tyrosine phosphatases. Biochem.J. 2006 395 483 491 2BWJ Structure of adenylate kinase 5 2005-07-14 2005-07-21 Filippakopoulos, P.,Bunkoczi, G.,Jansson, A.,Longman, E.,Knapp, S. Structure of Adenylate Kinase 5 To be Published 0 0 0 0 2AF0 18434541 Structure of the Regulator of G-Protein Signaling Domain of RGS2 2005-07-25 2005-08-02 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2BYD 18022563 Structure of aminoadipate-semialdehyde dehydrogenase- phosphopantetheinyl transferase 2005-07-29 2005-08-05 Bunkoczi, G.,Pasta, S.,Joshi, A.,Wu, X.,Kavanagh, K.L.,Smith, S.,Oppermann, U. Mechanism and substrate recognition of human holo ACP synthase. Chem. Biol. 2007 14 1243 1253 2AHS 19167335 Crystal Structure of the Catalytic Domain of Human Tyrosine Receptor Phosphatase Beta 2005-07-28 2005-08-09 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2C0C Structure of the MGC45594 gene product 2005-08-30 2005-09-12 Bunkoczi, G.,Shafqat, N.,Guo, K.,Smee, C.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Gileadi, O.,von Delft, F.,Oppermann, U. The Structure of Mgc45594 Gene Product To be Published 0 0 0 0 2BZL 16534812 CRYSTAL STRUCTURE OF THE HUMAN PROTEIN TYROSINE PHOSPHATASE N14 AT 1. 65 A RESOLUTION 2005-08-18 2005-09-13 Barr, A.J.,Debreczeni, J.E.,Eswaran, J.,Knapp, S. Crystal Structure of Human Protein Tyrosine Phosphatase 14 (Ptpn14) at 1.65-A Resolution. Proteins 2006 63 1132 0 2AW5 Crystal structure of a human malic enzyme 2005-08-31 2005-09-20 Papagrigoriou, E.,Berridge, G.,Smee, C.,Bray, J.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Oppermann, U.,Gileadi, O.,von Delft, F. Crystal structure of a human malic enzyme To be published 0 0 0 0 2C23 17085597 14-3-3 Protein Beta (Human) in complex with exoenzyme S peptide 2005-09-26 2005-09-29 Yang, X.,Lee, W.H.,Sobott, F.,Papagrigoriou, E.,Robinson, C.V.,Grossmann, J.G.,Sundstrom, M.,Doyle, D.A.,Elkins, J.M. Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family. Proc.Natl.Acad.Sci.USA 2006 103 17237 0 2B49 19167335 Crystal Structure of the Catalytic Domain of Protein Tyrosine Phosphatase, non-receptor Type 3 2005-09-23 2005-10-04 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2B05 Crystal Structure of 14-3-3 gamma in complex with a phosphoserine peptide 2005-09-13 2005-10-11 Papagrigoriou, E.,Elkins, J.,Arrowsmith, C.,Zhao, Y.,Debreczeni, E.J.,Edwards, A.,Weigelt, J.,Doyle, D.,von Delft, F.,Turnbull, A.,Yang, X. Crystal Structure of 14-3-3 gamma in complex with a phosphoserine peptide TO BE PUBLISHED 0 0 0 0 2BZJ CRYSTAL STRUCTURE OF THE HUMAN PIM1 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU3 2005-08-18 2005-10-12 Debreczeni, J.E.,Bullock, A.,Knapp, S.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.,Weigelt, J.,Edwards, A. Crystal Structure of the Human Pim1 in Complex with Ruthenium Organometallic Ligands To be Published 0 0 0 0 2C2H CRYSTAL STRUCTURE OF THE HUMAN RAC3 IN COMPLEX WITH GDP 2005-09-29 2005-10-13 Debreczeni, J.E.,Yang, X.,Zao, Y.,Elkins, J.,Gileadi, C.,Burgess, N.,Colebrook, S.,Gileadi, O.,Fedorov, O.,Bunkoczi, G.,von Delft, F.,Doyle, D.,Sundstrom, M.,Arrowsmith, C.,Weigelt, J.,Edwards, A. Crystal Structure of the Human Rac3 in Complex with Gdp To be Published 0 0 0 0 2ATV The crystal structure of human RERG in the GDP bound state 2005-08-26 2005-10-18 Turnbull, A.P.,Salah, E.,Schoch, G.,Elkins, J.,Burgess, N.,Gileadi, O.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Doyle, D. The crystal structure of human RERG in the GDP bound state To be Published 0 0 0 0 2B69 Crystal Structure of Human UDP-glucoronic acid decarboxylase 2005-09-30 2005-10-18 Ugochukwu, E.,Dubinina, E.,Kavanagh, K.,Sundstrom, M.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,von Delft, F.,Oppermann, U. Crystal Structure of Human UDP-glucoronic acid decarboxylase To be Published 0 0 0 0 2C3I 17638903 CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I 2005-10-07 2005-11-01 Pogacic, V.,Bullock, A.N.,Fedorov, O.,Filippakopoulos, P.,Gasser, C.,Biondi, A.,Meyer-Monard, S.,Knapp, S.,Schwaller, J. Structural Analysis Identifies Imidazo[1,2- B]Pyridazines as Pim Kinase Inhibitors with in Vitro Antileukemic Activity. Cancer Res. 2007 67 6916 0 2C46 CRYSTAL STRUCTURE OF THE HUMAN RNA guanylyltransferase and 5'- phosphatase 2005-10-15 2005-11-01 Debreczeni, J.,Johansson, C.,Longman, E.,Gileadi, O.,Savitskysmee, P.,Smee, C.,Bunkoczi, G.,Ugochukwu, E.,von Delft, F.,Sundstrom, M.,Weigelt, J.,Arrowsmith, C.,Edwards, A.,Knapp, S. Crystal Structure of the Human RNA Guanylyltransferase and 5'-Phosphatase To be Published 0 0 0 0 2ERX Crystal Structure of DiRas2 in Complex With GDP and Inorganic Phosphate 2005-10-25 2005-11-01 Papagrigoriou, E.,Yang, X.,Elkins, J.,Niesen, F.E.,Burgess, N.,Salah, E.,Fedorov, O.,Ball, L.J.,von Delft, F.,Sundstrom, M.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,Doyle, D. Crystal Structure of DiRas2 To be Published 0 0 0 0 2C47 Structure of casein kinase 1 gamma 2 2005-10-16 2005-11-07 Bunkoczi, G.,Rellos, P.,Das, S.,Ugochukwu, E.,Fedorov, O.,Sobott, F.,Eswaran, J.,Amos, A.,Ball, L.,von Delft, F.,Bullock, A.,Debreczeni, J.,Turnbull, A.,Sundstrom, M.,Weigelt, J.,Arrowsmith, C.,Edwards, A.,Knapp, S. The Structure of Casein Kinase 1 Gamma 2 To be Published 0 0 0 0 2ERY The crystal structure of the Ras related protein RRas2 (RRAS2) in the GDP bound state 2005-10-25 2005-11-08 Salah, E.,Schoch, G.,Turnbull, A.,Papagrigoriou, E.,Soundararajan, M.,Burgess, N.,Elkins, J.,Gileadi, C.,Gileadi, O.,von Delft, F.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,Sundstrom, M.,Doyle, D. The crystal structure of the Ras related protein RRas2 (RRAS2) in the GDP bound state To be Published 0 0 0 0 2EU9 19278650 Crystal Structure of CLK3 2005-10-28 2005-11-08 Bullock, A.N.,Das, S.,Debreczeni, J.E.,Rellos, P.,Fedorov, O.,Niesen, F.H.,Guo, K.,Papagrigoriou, E.,Amos, A.L.,Cho, S.,Turk, B.E.,Ghosh, G.,Knapp, S. Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation. Structure 2009 17 352 362 2EXE Crystal structure of the phosphorylated CLK3 2005-11-08 2005-11-15 Papagrigoriou, E.,Rellos, P.,Das, S.,Bullock, A.,Ball, L.J.,Turnbull, A.,Fedorov, O.,Johansson, C.,Ugochukwu, E.,Sobott, F.,von Delft, F.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Arrowsmith, C.,Knapp, S. Crystal structure of the phosphorylated CLK3 TO BE PUBLISHED 0 0 0 0 2C63 17085597 14-3-3 Protein Eta (Human) Complexed to Peptide 2005-11-07 2005-11-21 Yang, X.,Lee, W.H.,Sobott, F.,Papagrigoriou, E.,Robinson, C.V.,Grossmann, J.G.,Sundstrom, M.,Doyle, D.A.,Elkins, J.M. Structural Basis for Protein-Protein Interactions in the 14-3-3 Protein Family. Proc.Natl.Acad.Sci.USA 2006 103 17237 0 2C60 crystal structure of human mitogen-activated protein kinase kinase kinase 3 isoform 2 phox domain at 1.25 A resolution 2005-11-04 2005-11-29 Debreczeni, J.E.,Salah, E.,Papagrigoriou, E.,Burgess, N.,von Delft, F.,Gileadi, O.,Sundstrom, M.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,Knapp, S. Crystal Structure of Human Mitogen-Activated Protein Kinase Kinase Kinase 3 Isoform 2 Fox Domain at 1.25 A Resolution To be Published 0 0 0 0 2ES0 18434541 Structure of the regulator of G-protein signaling domain of RGS6 2005-10-25 2005-11-29 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2C74 17085597 14-3-3 Protein Eta (Human) Complexed to Peptide 2005-11-17 2005-12-02 Yang, X.,Lee, W.H.,Sobott, F.,Papagrigoriou, E.,Robinson, C.V.,Grossmann, J.G.,Sundstrom, M.,Doyle, D.A.,Elkins, J.M. Structural basis for protein-protein interactions in the 14-3-3 protein family. Proc. Natl. Acad. Sci. U.S.A. 2006 103 17237 17242 2AR7 Crystal structure of human adenylate kinase 4, AK4 2005-08-19 2005-12-06 Filippakopoulos, P.,Turnbull, A.P.,Fedorov, O.,Weigelt, J.,Bunkoczi, G.,Ugochukwu, E.,Debreczeni, J.,Niesen, F.,von Delft, F.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Knapp, S. Crystal structure of human adenylate kinase 4, AK4 To be Published 0 0 0 0 2C9H Structure of mitochondrial beta-ketoacyl synthase 2005-12-12 2005-12-13 Bunkoczi, G.,Wu, X.,Smee, C.,Gileadi, O.,Arrowsmith, C.,Edwards, A.,Sundstrom, M.,Weigelt, J.,von Delft, F.,Oppermann, U. Structure of Mitochondrial Beta-Ketoacyl Synthase To be Published 0 0 0 0 2F57 17292838 Crystal Structure Of The Human P21-Activated Kinase 5 2005-11-25 2005-12-13 Eswaran, J.,Lee, W.H.,Debreczeni, J.E.,Filippakopoulos, P.,Turnbull, A.,Fedorov, O.,Deacon, S.W.,Peterson, J.R.,Knapp, S. Crystal Structures of the p21-activated kinases PAK4, PAK5, and PAK6 reveal catalytic domain plasticity of active group II PAKs. Structure 2007 15 201 213 2F5Y Crystal Structure of the PDZ Domain from Human RGS-3 2005-11-28 2005-12-13 Ugochukwu, E.,Berridge, G.,Johansson, C.,Smee, C.,Savitsky, P.,Burgess, N.,Colebrook, S.,Yang, X.,Elkins, J.,Doyle, D.,Turnbull, A.,Papagrigoriou, E.,Debreczeni, J.,Bunkoczi, G.,Gorrec, F.,von Delft, F.,Arrowsmith, C.,Sundstrom, M.,Weigelt, J.,Edwards, A. Crystal Structure of the PDZ Domain from Human RGS-3 To be Published 0 0 0 0 2F8A Crystal structure of the selenocysteine to glycine mutant of human glutathione peroxidase 1 2005-12-02 2005-12-13 Kavanagh, K.L.,Johansson, C.,Smee, C.,Gileadi, O.,von Delft, F.,Oppermann, U. Crystal structure of the selenocysteine to glycine mutant of human glutathione peroxidase 1 To be Published 0 0 0 0 2AZ3 16293253 Structure of a halophilic nucleoside diphosphate kinase from Halobacterium salinarum in complex with CDP 2005-09-09 2005-12-20 Besir, H.,Zeth, K.,Bracher, A.,Heider, U.,Ishibashi, M.,Tokunaga, M.,Oesterhelt, D. Structure of a halophilic nucleoside diphosphate kinase from Halobacterium salinarum Febs Lett. 2005 579 6595 6600 2F6Q The crystal structure of human peroxisomal delta3, delta2 enoyl CoA isomerase (PECI) 2005-11-29 2005-12-20 Turnbull, A.,Lukacik, P.,Shafqat, N.,Smee, C.,Berridge, G.,Guo, K.,von Delft, F.,Weigelt, J.,Sundstrom, M.,Arrowsmith, C.,Edwards, A.,Gileadi, O.,Oppermann, U. The crystal structure of human peroxisomal delta3, delta2 enoyl CoA isomerase (PECI) To be Published 0 0 0 0 2FE5 The Crystal Structure of the Second PDZ Domain of Human DLG3 2005-12-15 2005-12-27 Ugochukwu, E.,Phillips, C.,Schoch, G.,Berridge, G.,Salah, E.,Colebrook, S.,Smee, C.,Savitsky, P.,Bray, J.,Elkins, J.,Doyle, D.,Bunkoczi, G.,Debreczeni, J.,Turnbull, A.,Gorrec, F.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.,Weigelt, J.,Edwards, A.,Structural Genomics Consortium (SGC) The Crystal Structure of the Second PDZ Domain of Human DLG3 To be Published 0 0 0 0 2C9Y Structure of human adenylate kinase 2 2005-12-15 2006-01-04 Bunkoczi, G.,Filippakopoulos, P.,Debreczeni, J.E.,Turnbull, A.,Papagrigoriou, E.,Savitsky, P.,Colebrook, S.,von Delft, F.,Arrowsmith, C.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Knapp, S. Structure of Human Adenylate Kinase 2 To be Published 0 0 0 0 2FCF 17384233 The crystal structure of the 7th PDZ domain of MPDZ (MUPP-1) 2005-12-12 2006-01-17 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2C2N 19549604 Structure of human mitochondrial malonyltransferase 2005-09-29 2006-01-18 Bunkoczi, G.,Misquitta, S.,Wu, X.,Lee, W.H.,Rojkova, A.,Kochan, G.,Kavanagh, K.L.,Oppermann, U.,Smith, S. Structural Basis for Different Specificities of Acyltransferases Associated with the Human Cytosolic and Mitochondrial Fatty Acid Synthases. Chem.Biol. 2009 16 667 0 2FLS Crystal structure of Human Glutaredoxin 2 complexed with glutathione 2006-01-06 2006-01-24 Johansson, C.,Smee, C.,Kavanagh, K.L.,Debreczeni, J.,Oppermann, U.,Sundstrom, M. Crystal structure of Human Glutaredoxin 2 complexed with glutathione To be Published 0 0 0 0 2FNE 17384233 The crystal structure of the 13th PDZ domain of MPDZ 2006-01-11 2006-01-24 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2FN4 The crystal structure of human Ras-related protein, RRAS, in the GDP-bound state 2006-01-10 2006-01-31 Turnbull, A.P.,Elkins, J.M.,Gileadi, C.,Burgess, N.,Salah, E.,Papagrigoriou, E.,Debreczeni, J.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Doyle, D. The crystal structure of human Ras-related protein, RRAS, in the GDP-bound state To be Published 0 0 0 0 2C30 17292838 Crystal Structure Of The Human P21-Activated Kinase 6 2005-10-02 2006-02-08 Eswaran, J.,Lee, W.H.,Debreczeni, J.E.,Filippakopoulos, P.,Turnbull, A.,Fedorov, O.,Deacon, S.W.,Peterson, J.R.,Knapp, S. Crystal Structures of the P21-Activated Kinases Pak4, Pak5, and Pak6 Reveal Catalytic Domain Plasticity of Active Group II Paks. Structure 2007 15 201 0 2C9W 16675548 CRYSTAL STRUCTURE OF SOCS-2 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 1.9A RESOLUTION 2005-12-14 2006-02-22 Bullock, A.N.,Debreczeni, J.E.,Edwards, A.M.,Sundstrom, M.,Knapp, S. Crystal structure of the SOCS2-elongin C-elongin B complex defines a prototypical SOCS box ubiquitin ligase. Proc. Natl. Acad. Sci. U.S.A. 2006 103 7637 7642 2F92 16892359 Crystal structure of human FPPS in complex with alendronate 2005-12-05 2006-02-28 Rondeau, J.M.,Bitsch, F.,Bourgier, E.,Geiser, M.,Hemmig, R.,Kroemer, M.,Lehmann, S.,Ramage, P.,Rieffel, S.,Strauss, A.,Green, J.R.,Jahnke, W. Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem 2006 1 267 273 2F94 16892359 Crystal structure of human FPPS in complex with ibandronate 2005-12-05 2006-02-28 Rondeau, J.M.,Bitsch, F.,Bourgier, E.,Geiser, M.,Hemmig, R.,Kroemer, M.,Lehmann, S.,Ramage, P.,Rieffel, S.,Strauss, A.,Green, J.R.,Jahnke, W. Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem 2006 1 267 273 2F9K 16892359 Crystal structure of human FPPS in complex with Zoledronate and Zn2+ 2005-12-06 2006-02-28 Rondeau, J.M.,Bitsch, F.,Bourgier, E.,Geiser, M.,Hemmig, R.,Kroemer, M.,Lehmann, S.,Ramage, P.,Rieffel, S.,Strauss, A.,Green, J.R.,Jahnke, W. Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem 2006 1 267 273 2BAP 16292343 Crystal structure of the N-terminal mDia1 Armadillo Repeat Region and Dimerisation Domain in complex with the mDia1 autoregulatory domain (DAD) 2005-10-14 2006-03-07 Lammers, M.,Rose, R.,Scrima, A.,Wittinghofer, A. The regulation of mDia1 by autoinhibition and its release by Rho*GTP. Embo J. 2005 24 4176 4187 2FP7 16532006 West Nile Virus NS2B/NS3protease in complex with Bz-Nle-Lys-Arg-Arg-H 2006-01-16 2006-03-07 Erbel, P.,Schiering, N.,D'Arcy, A.,Renatus, M.,Kroemer, M.,Lim, S.P.,Yin, Z.,Keller, T.H.,Vasudevan, S.G.,Hommel, U. Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus. Nat.Struct.Mol.Biol. 2006 13 372 373 2CFV 19167335 Crystal structure of human protein tyrosine phosphatase receptor type J 2006-02-23 2006-03-09 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.F.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-Scale Structural Analysis of the Classical Human Protein Tyrosine Phosphatome. Cell(Cambridge,Mass.) 2009 136 352 0 2FE6 16510191 P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX 2005-12-15 2006-03-14 Makris, T.M.,Koenig, K.,Schlichting, I.,Sligar, S.G. The status of high-valent metal oxo complexes in the P450 cytochromes. J.Inorg.Biochem. 2006 100 507 518 2FER 16510191 P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX 2005-12-16 2006-03-14 Makris, T.M.,von Koenig, K.,Schlichting, I.,Sligar, S.G. The status of high-valent metal oxo complexes in the P450 cytochromes. J.Inorg.Biochem. 2006 100 507 518 2G76 Crystal structure of human 3-phosphoglycerate dehydrogenase 2006-02-27 2006-03-21 Turnbull, A.P.,Salah, E.,Savitsky, P.,Gileadi, O.,von Delft, F.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,Sundstrom, M.,Oppermann, U. Crystal structure of human 3-phosphoglycerate dehydrogenase To be Published 0 0 0 0 2DFD Crystal Structure of Human Malate Dehydrogenase Type 2 2006-02-28 2006-03-28 Ugochukwu, E.,Shafqat, N.,Rojkova, A.,Sundstrom, M.,Arrowsmith, C.,Weigelt, J.,Edwards, A.,von Delft, F.,Oppermann, U. Crystal Structure of Human Malate Dehydrogenase Type 2 To be Published 0 0 0 0 2GF0 The crystal structure of the human DiRas1 GTPase in the inactive GDP bound state 2006-03-21 2006-04-04 Turnbull, A.P.,Papagrigoriou, E.,Yang, X.,Schoch, G.,Elkins, J.,Gileadi, O.,Salah, E.,Bray, J.,Wen-Hwa, L.,Fedorov, O.,Niesen, F.E.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Doyle, D. The crystal structure of the human DiRas1 GTPase in the inactive GDP bound state To be Published 0 0 0 0 2GF2 Crystal structure of human hydroxyisobutyrate dehydrogenase 2006-03-21 2006-04-04 Papagrigoriou, E.,Salah, E.,Turnbull, A.P.,Smee, C.,Burgess, N.,Gileadi, O.,von Delft, F.,Gorrec, F.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Edwards, A.M.,Oppermann, U. Crystal structure of human hydroxyisobutyrate dehydrogenase To be Published 0 0 0 0 2GJS The crystal structure of human RRAD in complex with GDP 2006-03-31 2006-04-11 Turnbull, A.P.,Yang, X.,Soundararajan, M.,Schoch, G.,Debreczeni, J.,Elkins, J.M.,Gileadi, C.,Berridge, G.,Pantic, N.,Burgess, N.,Smee, C.E.A.,Bray, J.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Doyle, D. The crystal structure of human RRAD in complex with GDP To be Published 0 0 0 0 2B0J 16540118 The crystal structure of the apoenzyme of the iron-sulfur-cluster-free hydrogenase (Hmd) 2005-09-14 2006-04-18 Pilak, O.,Mamat, B.,Vogt, S.,Hagemeier, C.H.,Thauer, R.K.,Shima, S.,Vonrhein, C.,Warkentin, E.,Ermler, U. The Crystal Structure of the Apoenzyme of the Iron-Sulphur Cluster-free Hydrogenase J.Mol.Biol. 2006 358 798 809 2FSJ 16500678 Crystal structure of Ta0583, an archaeal actin homolog, native data 2006-01-23 2006-04-18 Roeben, A.,Kofler, C.,Nagy, I.,Nickell, S.,Ulrich Hartl, F.,Bracher, A. Crystal structure of an archaeal actin homolog J.Mol.Biol. 2006 358 145 156 2FSN 16500678 Crystal structure of Ta0583, an archaeal actin homolog, complex with ADP 2006-01-23 2006-04-18 Roeben, A.,Kofler, C.,Nagy, I.,Nickell, S.,Ulrich Hartl, F.,Bracher, A. Crystal structure of an archaeal actin homolog J.Mol.Biol. 2006 358 145 156 2GJT 19167335 Crystal structure of the human receptor phosphatase PTPRO 2006-03-31 2006-05-02 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2CLS The crystal structure of the human RND1 GTPase in the active GTP bound state 2006-04-28 2006-05-04 Pike, A.C.W.,Yang, X.,Colebrook, S.,Gileadi, O.,Sobott, F.,Bray, J.,Wen Hwa, L.,Marsden, B.,Zhao, Y.,Schoch, G.,Elkins, J.,Debreczeni, J.E.,Turnbull, A.P.,von Delft, F.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Doyle, D. The Crystal Structure of the Human Rnd1 Gtpase in the Active GTP Bound State To be Published 0 0 0 0 2CLQ 17937911 Structure of mitogen-activated protein kinase kinase kinase 5 2006-04-28 2006-05-09 Bunkoczi, G.,Salah, E.,Filippakopoulos, P.,Fedorov, O.,Muller, S.,Sobott, F.,Parker, S.A.,Zhang, H.,Min, W.,Turk, B.E.,Knapp, S. Structural and Functional Characterization of the Human Protein Kinase Ask1. Structure 2007 15 1215 0 2GS3 Crystal structure of the selenocysteine to glycine mutant of human glutathione peroxidase 4(GPX4) 2006-04-25 2006-05-09 Johansson, C.,Kavanagh, K.L.,Rojkova, A.,Gileadi, O.,von Delft, F.,Arrowsmith, C.,Weigelt, J.,Sundstrom, M.,Edwards, A.,Oppermann, U.,Structural Genomics Consortium (SGC) Crystal structure of the selenocysteine to glycine mutant of human glutathione peroxidase 4(GPX4) To be Published 0 0 0 0 2CLP Crystal structure of human aflatoxin B1 aldehyde reductase member 3 2006-04-28 2006-05-12 Debreczeni, J.E.,Johansson, C.,Kavanagh, K.,Turnbull, A.,Papagrigoriou, E.,von Delft, F.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,Sundstrom, M.,Oppermann, U. Crystal Structure of Human Aflatoxin B1 Aldehyde Reductase Member 3 To be Published 0 0 0 0 2CJZ 19167335 crystal structure of the c472s mutant of human protein tyrosine phosphatase ptpn5 (step, striatum enriched phosphatase) in complex with phosphotyrosine 2006-04-10 2006-05-16 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.F.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-Scale Structural Analysis of the Classical Human Protein Tyrosine Phosphatome. Cell(Cambridge,Mass.) 2009 136 352 0 2GTP 18434541 Crystal structure of the heterodimeric complex of human RGS1 and activated Gi alpha 1 2006-04-28 2006-05-23 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2CIV 16790441 Chloroperoxidase bromide complex 2006-03-26 2006-06-12 Kuhnel, K.,Blankenfeldt, W.,Terner, J.,Schlichting, I. Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. 2006 281 23990 0 2CIY 16790441 Chloroperoxidase complexed with cyanide and DMSO 2006-03-26 2006-06-12 Kuhnel, K.,Blankenfeldt, W.,Terner, J.,Schlichting, I. Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. 2006 281 23990 0 2CIZ 16790441 chloroperoxidase complexed with acetate 2006-03-26 2006-06-12 Kuhnel, K.,Blankenfeldt, W.,Terner, J.,Schlichting, I. Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. 2006 281 23990 0 2CJ2 16790441 chloroperoxidase complexed with formate (sugar cryoprotectant) 2006-03-26 2006-06-12 Kuhnel, K.,Blankenfeldt, W.,Terner, J.,Schlichting, I. Crystal Structures of Chloroperoxidase with its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. 2006 281 23990 0 2IU4 16760471 Dihydroxyacetone kinase operon co-activator Dha-DhaQ 2006-05-27 2006-06-13 Christen, S.,Srinivas, A.,Bahler, P.,Zeller, A.,Pridmore, D.,Bieniossek, C.,Baumann, U.,Erni, B. Regulation of the Dha Operon of Lactococcus Lactis: A Deviation from the Rule Followed by the Tetr Family of Transcription Regulators J.Biol.Chem. 2006 281 23129 0 2CF8 16763681 Complex of recombinant human thrombin with an inhibitor 2006-02-17 2006-06-14 Schweizer, E.,Hoffmann-Roeder, A.,Olsen, J.A.,Seiler, P.,Obst-Sander, U.,Wagner, B.,Kansy, M.,Banner, D.W.,Diederich, F. Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors. Org.Biomol.Chem. 2006 4 2364 0 2CMW Structure of Human Casein kinase 1 gamma-1 in complex with 2-(2- Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine 2006-05-15 2006-06-15 Bunkoczi, G.,Rellos, P.,Das, S.,Savitsky, P.,Niesen, F.,Sobott, F.,Fedorov, O.,Pike, A.C.W.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Knapp, S. Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2-Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine (Casp Target) To be Published 0 0 0 0 2H5G Crystal structure of human pyrroline-5-carboxylate synthetase 2006-05-26 2006-06-23 Papagrigoriou, E.,Shafqat, N.,Turnbull, A.P.,Berridge, G.,Hozjan, V.,Kavanagh, K.,Gileadi, O.,Smee, C.,Bray, J.,Gorrec, F.,Sundstrom, M.,Arrowsmith, C.,Weigelt, J.,Edwards, A.,Oppermann, U. Crystal structure of human pyrroline-5-carboxylate synthetase To be published 0 0 0 0 2GJ8 16763562 Structure of the MnmE G-domain in complex with GDP*AlF4-, Mg2+ and K+ 2006-03-30 2006-07-04 Scrima, A.,Wittinghofer, A. Dimerisation-dependent GTPase reaction of MnmE: how potassium acts as GTPase-activating element. Embo J. 2006 25 2940 2951 2GJ9 16763562 Structure of the MnmE G-domain in complex with GDP*AlF4-, Mg2+ and Rb+ 2006-03-30 2006-07-04 Scrima, A.,Wittinghofer, A. Dimerisation-dependent GTPase reaction of MnmE: how potassium acts as GTPase-activating element. Embo J. 2006 25 2940 2951 2GJA 16763562 Structure of the MnmE G-domain in complex with GDP*AlF4-, Mg2+ and NH4+ 2006-03-30 2006-07-04 Scrima, A.,Wittinghofer, A. Dimerisation-dependent GTPase reaction of MnmE: how potassium acts as GTPase-activating element. Embo J. 2006 25 2940 2951 2H63 Crystal Structure of Human Biliverdin Reductase A 2006-05-30 2006-07-04 Kavanagh, K.,Elkins, J.,Ugochukwu, E.,Guo, K.,Pilka, E.,Lukacik, P.,Smee, C.,Papagrigoriou, E.,Oppermann, U. Crystal Structure of Human Biliverdin Reductase A To be Published 0 0 0 0 2HE2 17384233 Crystal structure of the 3rd PDZ domain of human discs large homologue 2, DLG2 2006-06-21 2006-07-04 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2IWQ 17384233 7th PDZ domain of Multiple PDZ Domain Protein MPDZ 2006-07-03 2006-07-04 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of Pick1 and Other Pdz Domains Obtained with the Help of Self-Binding C-Terminal Extensions. Protein Sci. 2007 16 683 0 2H4V 19167335 Crystal Structure of the Human Tyrosine Receptor Phosphatase Gamma 2006-05-25 2006-07-11 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2GZV 17384233 The cystal structure of the PDZ domain of human PICK1 2006-05-12 2006-07-18 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2HE4 17384233 The crystal structure of the second PDZ domain of human NHERF-2 (SLC9A3R2) interacting with a mode 1 PDZ binding motif 2006-06-21 2006-07-18 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2IVX 18566585 Crystal structure of human cyclin T2 at 1.8 A resolution 2006-06-21 2006-07-19 Baumli, S.,Lolli, G.,Lowe, E.D.,Troiani, S.,Rusconi, L.,Bullock, A.N.,Debreczeni, J.E.,Knapp, S.,Johnson, L.N. The structure of P-TEFb (CDK9/cyclin T1), its complex with flavopiridol and regulation by phosphorylation. EMBO J. 2008 27 1907 1918 2HE3 Crystal structure of the selenocysteine to cysteine mutant of human glutathionine peroxidase 2 (GPX2) 2006-06-21 2006-07-25 Kavanagh, K.L.,Oppermann, U. Crystal structure of the selenocysteine to cysteine mutant of human glutathionine peroxidase 2 (GPX2) To be Published 0 0 0 0 2IWN 17384233 3rd PDZ domain of Multiple PDZ Domain Protein MPDZ 2006-07-03 2006-07-26 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of Pick1 and Other Pdz Domains Obtained with the Help of Self-Binding C-Terminal Extension. Protein Sci. 2007 16 683 0 2IWO 17384233 12th PDZ domain of Multiple PDZ Domain Protein MPDZ 2006-07-03 2006-07-26 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of Pick1 and Other Pdz Domains Obtained with the Help of Self-Binding C-Terminal Extensions. Protein Sci. 2007 16 683 0 2IWP 17384233 12th PDZ domain of Multiple PDZ Domain Protein MPDZ 2006-07-03 2006-07-26 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of Pick1 and Other Pdz Domains Obtained with the Help of Self-Binding C-Terminal Extension. Protein Sci. 2007 16 683 0 2IZR Structure of casein kinase gamma 3 in complex with inhibitor 2006-07-26 2006-08-01 Bunkoczi, G.,Salah, E.,Rellos, P.,Das, S.,Fedorov, O.,Savitsky, P.,Debreczeni, J.E.,Gileadi, O.,Sundstrom, M.,Edwards, A.,Arrowsmith, C.,Weigelt, J.,von Delft, F.,Knapp, S. Inhibitor Binding by Casein Kinases To be Published 0 0 0 0 2IZZ Crystal structure of human pyrroline-5-carboxylate reductase 2006-07-31 2006-08-01 Pike, A.C.W.,Guo, K.,Kavanagh, K.,Pilka, E.S.,Berridge, G.,Colebrook, S.,Bray, J.,Salah, E.,Savitsky, P.,Papagrigoriou, E.,Turnbull, A.P.,von Delft, F.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Oppermann, U. Crystal Structure of Human Pyrroline-5-Carboxylate Reductase To be Published 0 0 0 0 2IWI 19841674 CRYSTAL STRUCTURE OF THE HUMAN PIM2 IN COMPLEX WITH A RUTHENIUM ORGANOMETALLIC LIGAND RU1 2006-06-30 2006-08-02 Bullock, A.N.,Russo, S.,Amos, A.,Pagano, N.,Bregman, H.,Debreczeni, J.E.,Lee, W.H.,von Delft, F.,Meggers, E.,Knapp, S. Crystal structure of the PIM2 kinase in complex with an organoruthenium inhibitor. PLoS ONE 2009 4 0 0 2IZV 17997974 CRYSTAL STRUCTURE OF SOCS-4 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 2.55A RESOLUTION 2006-07-26 2006-08-02 Bullock, A.N.,Rodriguez, M.C.,Debreczeni, J.E.,Songyang, Z.,Knapp, S. Structure of the SOCS4-ElonginB/C complex reveals a distinct SOCS box interface and the molecular basis for SOCS-dependent EGFR degradation. Structure 2007 15 1493 1504 2IWW 16888630 Structure of the monomeric outer membrane porin OmpG in the open and closed conformation 2006-07-05 2006-08-14 Yildiz, O.,Vinothkumar, K.R.,Goswami, P.,Kuhlbrandt, W. Structure of the Monomeric Outer-Membrane Porin Ompg in the Open and Closed Conformation. Embo J. 2006 25 3702 0 2HYI 16931718 Structure of the human exon junction complex with a trapped DEAD-box helicase bound to RNA 2006-08-06 2006-08-15 Andersen, C.B.F.,Ballut, L.,Johansen, J.S.,Chamieh, H.,Nielsen, K.H.,Oliveira, C.L.,Pedersen, J.S.,Seraphin, B.,Le Hir, H.,Andersen, G.R. Structure of the exon junction core complex with a trapped DEAD-box ATPase bound to RNA. Science 2006 313 1968 1972 2J0I CRYSTAL STRUCTURE OF THE HUMAN P21-ACTIVATED KINASE 4 2006-08-03 2006-08-17 Debreczeni, J.E.,Eswaran, J.,Ugochukwu, E.,Papagrigoriou, E.,Turnbull, A.,von Delft, F.,Arrowsmith, C.,Weigelt, J.,Edwards, A.,Sundstrom, M.,Knapp, S. Crystal Structure of the Human P21-Activated Kinase 4 To be Published 0 0 0 0 2HW5 The crystal structure of human enoyl-coenzyme A (CoA) hydratase short chain 1, ECHS1 2006-07-31 2006-08-22 Turnbull, A.P.,Salah, E.,Niesen, F.,Debreczeni, J.,Ugochukwu, E.,Pike, A.C.W.,Kavanagh, K.,Gileadi, O.,Gorrec, F.,Umeano, C.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Oppermann, U. The crystal structure of human enoyl-coenzyme A (CoA) hydratase short chain 1, ECHS1 To be Published 0 0 0 0 2HT9 17121859 The structure of dimeric human glutaredoxin 2 2006-07-25 2006-08-29 Johansson, C.,Kavanagh, K.L.,Gileadi, O.,Oppermann, U. Reversible sequestration of active site cysteines in a 2Fe-2S-bridged dimer provides a mechanism for glutaredoxin 2 regulation in human mitochondria J.Biol.Chem. 2007 282 3077 3082 2HW6 16917500 Crystal structure of Mnk1 catalytic domain 2006-08-01 2006-08-29 Jauch, R.,Cho, M.K.,Netter, C.,Schreiter, K.,Aicher, B.,Zweckstetter, M.,Wahl, M.C. Mitogen-activated protein kinases interacting kinases are autoinhibited by a reprogrammed activation segment. Embo J. 2006 25 4020 4032 2HW7 16917500 Crystal Structure of Mnk2-D228G in complex with Staurosporine 2006-08-01 2006-08-29 Jauch, R.,Cho, M.K.,Netter, C.,Schreiter, K.,Aicher, B.,Zweckstetter, M.,Wahl, M.C. Mitogen-activated protein kinases interacting kinases are autoinhibited by a reprogrammed activation segment. Embo J. 2006 25 4020 4032 2I1N 17384233 Crystal structure of the 1st PDZ domain of Human DLG3 2006-08-14 2006-09-05 Elkins, J.M.,Papagrigoriou, E.,Berridge, G.,Yang, X.,Phillips, C.,Gileadi, C.,Savitsky, P.,Doyle, D.A. Structure of PICK1 and other PDZ domains obtained with the help of self-binding C-terminal extensions. Protein Sci. 2007 16 683 694 2IYG 16949615 Dark state structure of the BLUF domain of the rhodobacterial protein AppA 2006-07-17 2006-09-06 Jung, A.,Reinstein, J.,Domratcheva, T.,Shoeman, R.-L.,Schlichting, I. Crystal Structures of the Appa Bluf Domain Photoreceptor Provide Insights Into Blue Light- Mediated Signal Transduction. J.Mol.Biol. 2006 362 717 0 2IYI 16949615 structure of a light-induced intermediate of the BLUF domain of the rhodobacterial protein AppA 2006-07-17 2006-09-06 Jung, A.,Reinstein, J.,Domratcheva, T.,Shoeman, R.L.,Schlichting, I. Crystal structures of the AppA BLUF domain photoreceptor provide insights into blue light-mediated signal transduction. J. Mol. Biol. 2006 362 717 732 2HL5 16949363 Crystal structure of the C-terminal domain of human EB1 in complex with the A49M mutant CAP-Gly domain of human Dynactin-1 (p150-Glued) 2006-07-06 2006-09-12 Honnappa, S.,Okhrimenko, O.,Jaussi, R.,Jawhari, H.,Jelesarov, I.,Winkler, F.K.,Steinmetz, M.O. Key interaction modes of dynamic +TIP networks. Mol.Cell 2006 23 663 671 2I3Y Crystal structure of human glutathione peroxidase 5 2006-08-21 2006-09-12 Kavanagh, K.L.,Oppermann, U. Crystal structure of human glutathione peroxidase 5 To be published 0 0 0 0 2J1L Crystal Structure of Human Rho-related GTP-binding protein RhoD 2006-08-14 2006-09-18 Pike, A.C.W.,Johansson, C.,Gileadi, C.,Niesen, F.H.,Sobott, F.,Schoch, G.,Elkins, J.,Smee, C.,Gorrec, F.,Watt, S.,Bray, J.,Turnbull, A.P.,von Delft, F.,Arrowsmith, C.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Doyle, D. Crystal Structure of Human Rho-Related GTP-Binding Protein Rhod To be Published 0 0 0 0 2J51 18239682 Crystal structure of Human STE20-like kinase bound to 5-Amino-3-((4-(aminosulfonyl)phenyl)amino) -N-(2,6-difluorophenyl)-1H-1,2,4-triazole- 1-carbothioamide 2006-09-08 2006-10-03 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2IC5 Crystal structure of human RAC3 grown in the presence of Gpp(NH)p. 2006-09-12 2006-10-10 Yang, X.,Ugochukwu, E.,Elkins, J.,Doyle, D. Crystal structure of human RAC3 grown in the presence of Gpp(NH)p. To be Published 0 0 0 0 2J6L 20207735 Structure of aminoadipate-semialdehyde dehydrogenase 2006-09-29 2006-10-12 Brocker, C.,Lassen, N.,Estey, T.,Pappa, A.,Cantore, M.,Orlova, V.V.,Chavakis, T.,Kavanagh, K.L.,Oppermann, U.,Vasiliou, V. Aldehyde Dehydrogenase 7A1 (Aldh7A1) is a Novel Enzyme Involved in Cellular Defense Against Hyperosmotic Stress. J.Biol.Chem. 2010 285 18452 0 2I75 19167335 Crystal Structure of Human Protein Tyrosine Phosphatase N4 (PTPN4) 2006-08-30 2006-10-17 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2IHC Crystal structure of the bric-a-brac (BTB) domain of human BACH1 2006-09-26 2006-10-31 Amos, A.L.,Turnbull, A.P.,Bunkoczi, G.,Papagrigoriou, E.,Gorrec, F.,Umeano, C.,Bullock, A.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,Knapp, S. Crystal structure of the bric-a-brac (BTB) domain of human BACH1 To be Published 0 0 0 0 2CN0 17001711 Complex of Recombinant Human Thrombin with a Designed Inhibitor 2006-05-17 2006-11-06 Hoffmann-Roder, A.,Schweizer, E.,Egger, J.,Seiler, P.,Obst-Sander, U.,Wagner, B.,Kansy, M.,Banner, D.W.,Diederich, F. Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket Chemmedchem 2006 1 1205 0 2J8Z 19349281 Crystal Structure of human P53 inducible oxidoreductase (TP53I3,PIG3) 2006-10-31 2006-11-06 Porte, S.,Valencia, E.,Yakovtseva, E.A.,Borras, E.,Shafqat, N.,Debreczeny, J.E.,Pike, A.C.W.,Oppermann, U.,Farres, J.,Fita, I.,Pares, X. Three-Dimensional Structure and Enzymatic Function of Proapoptotic Human P53-Inducible Quinone Oxidoreductase Pig3. J.Biol.Chem. 2009 284 17194 0 2J7T 18239682 Crystal structure of human serine threonine kinase-10 bound to SU11274 2006-10-17 2006-11-07 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2J90 18239682 Crystal structure of human ZIP kinase in complex with a tetracyclic pyridone inhibitor (Pyridone 6) 2006-10-31 2006-11-07 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2NOP 17040913 An unusual twin-His arrangement in the pore of ammonia channels is essential for substrate conductance 2006-10-26 2006-11-14 Javelle, A.,Lupo, D.,Zheng, L.,Li, X.-D.,Winkler, F.K.,Merrick, M. An unusual twin-his arrangement in the pore of ammonia channels is essential for substrate conductance J.Biol.Chem. 2006 281 39492 39498 2NPJ 17040913 An unusual twin-His arrangement in the pore of ammonia channels is essential for substrate conductance 2006-10-27 2006-11-14 Javelle, A.,Lupo, D.,Zheng, L.,Li, X.-D.,Winkler, F.K.,Merrick, M. An unusual twin-his arrangement in the pore of ammonia channels is essential for substrate conductance J.Biol.Chem. 2006 281 39492 39498 2GIN 17085685 X-ray structure of the wt allene oxide cyclase 2 from arabidopsis thaliana 2006-03-29 2006-11-21 Hofmann, E.,Zerbe, P.,Schaller, F. The Crystal Structure of Arabidopsis thaliana Allene Oxide Cyclase: Insights into the Oxylipin Cyclization Reaction Plant Cell 2006 18 3201 3217 2GMR 17105193 Photosynthetic reaction center mutant from Rhodobacter sphaeroides with Asp L210 replaced with Asn 2006-04-07 2006-11-21 Hermes, S.,Stachnik, J.M.,Onidas, D.,Remy, A.,Hofmann, E.,Gerwert, K. Proton uptake in the reaction center mutant L210DN from Rhodobacter sphaeroides via protonated water molecules. Biochemistry 2006 45 13741 13749 2IHB 18434541 Crystal structure of the heterodimeric complex of human RGS10 and activated Gi alpha 3 2006-09-26 2006-11-21 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2IHD 18434541 Crystal structure of Human Regulator of G-protein signaling 8, RGS8 2006-09-26 2006-11-21 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2IK8 18434541 Crystal structure of the heterodimeric complex of human RGS16 and activated Gi alpha 1 2006-10-02 2006-11-21 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2NPT Crystal Structure of the complex of human mitogen activated protein kinase kinase 5 phox domain (MAP2K5-phox) with human mitogen activated protein kinase kinase kinase 2 phox domain (MAP3K2-phox) 2006-10-30 2006-11-28 Filippakopoulos, P.,Debreczeni, J.,Papagrigoriou, V.,Turnbull, A.,Edwards, A.,Arrowsmith, C.,Sundstrom, M.,von Delft, F.,Knapp, S. Crystal Structure of the complex of human mitogen activated protein kinase kinase 5 phox domain (MAP2K5-phox) with human mitogen activated protein kinase kinase kinase 2 phox domain (MAP3K2-phox) To be Published 0 0 0 0 2JAV 17197699 Human Kinase with pyrrole-indolinone ligand 2006-11-30 2006-12-04 Rellos, P.,Ivins, F.J.,Baxter, J.E.,Pike, A.C.W.,Nott, T.J.,Parkinson, D.-M.,Das, S.,Howell, S.,Fedorov, O.,Shen, Q.Y.,Fry, A.M.,Knapp, S.,Smerdon, S.J. Structure and Regulation of the Human Nek2 Centrosomal Kinase J.Biol.Chem. 2007 282 6833 0 2IOV 17117927 Bright-state structure of the reversibly switchable fluorescent protein Dronpa 2006-10-11 2006-12-05 Stiel, A.C.,Trowitzsch, S.,Weber, G.,Andresen, M.,Eggeling, C.,Hell, S.W.,Jakobs, S.,Wahl, M.C. 1.8 A bright-state structure of the reversibly switchable fluorescent protein Dronpa guides the generation of fast switching variants Biochem.J. 2007 402 35 42 2J5M 17190816 Structure of Chloroperoxidase Compound 0 2006-09-18 2006-12-06 Kuhnel, K.,Derat, E.,Terner, J.,Shaik, S.,Schlichting, I. Structure and Quantum Chemical Characterization of Chloroperoxidase Compound 0, a Common Reaction Intermediate of Diverse Heme Enzymes. Proc.Natl.Acad.Sci.USA 2007 104 99 0 2NXB 22464331 Crystal structure of human Bromodomain containing protein 3 (BRD3) 2006-11-17 2006-12-12 Filippakopoulos, P.,Picaud, S.,Mangos, M.,Keates, T.,Lambert, J.P.,Barsyte-Lovejoy, D.,Felletar, I.,Volkmer, R.,Muller, S.,Pawson, T.,Gingras, A.C.,Arrowsmith, C.H.,Knapp, S. Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.) 2012 149 214 231 2NZ6 19167335 Crystal structure of the PTPRJ inactivating mutant C1239S 2006-11-22 2006-12-12 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2NZJ The crystal structure of REM1 in complex with GDP 2006-11-23 2006-12-12 Turnbull, A.P.,Papagrigoriou, E.,Ugochukwu, E.,Elkins, J.M.,Soundararajan, M.,Yang, X.,Gorrec, F.,Umeano, C.,Salah, E.,Burgess, N.,Johansson, C.,Berridge, G.,Gileadi, O.,Bray, J.,Marsden, B.,Watts, S.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.H.,Sundstrom, M.,Doyle, D. The crystal structure of REM1 in complex with GDP To be Published 0 0 0 0 2NZL Crystal structure of human hydroxyacid oxidase 1 2006-11-24 2006-12-12 Ugochukwu, E.,Kavanagh, K.,Pilka, E.,Berridge, G.,Debreczeni, J.E.,Papagrigoriou, E.,Turnbull, A.,Niesen, F.,Gileadi, O.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Oppermann, U. Crystal structure of human hydroxyacid oxidase 1 To be Published 0 0 0 0 2O23 The structure of wild-type human HADH2 (17beta-hydroxysteroid dehydrogenase type 10) bound to NAD+ at 1.2 A 2006-11-29 2006-12-12 KAVANAGH, K.L.,SHAFQAT, N.,SCHOLER, K.,DEBRECZENI, J.,ZSCHOCKE, J.,von Delft, F.,WEIGELT, J.,ARROWSMITH, C.,SUNDSTROM, M.,EDWARDS, A.,OPPERMANN, U. The structure of wild-type human HADH2 (17beta-hydroxysteroid dehydrogenase type 10) bound to NAD+ at 1.2 A To be Published 0 0 0 0 2O2T The crystal structure of the 1st PDZ domain of MPDZ 2006-11-30 2006-12-12 Papagrigoriou, E.,Gileadi, C.,Phillips, C.,Elkins, J.,Johansson, C.,Salah, E.,Savitsky, P.,Berridge, G.,Doyle, D.A. The crystal structure of the 1st PDZ domain of MPDZ To be Published 0 0 0 0 2J18 17211068 Chloroperoxidase mixture of ferric and ferrous states (low dose data set) 2006-08-09 2006-12-18 Beitlich, T.,Kuhnel, K.,Schulze-Briese, C.,Shoeman, R.L.,Schlichting, I. Cryoradiolytic Reduction of Crystalline Heme Proteins: Analysis by Uv-Vis Spectroscopy and X-Ray Crystallography J.Synchrotron Radiat. 2007 14 11 0 2J19 17211068 Ferrous Chloroperoxidase (high dose data set) 2006-08-09 2006-12-18 Beitlich, T.,Kuhnel, K.,Schulze-Briese, C.,Shoeman, R.L.,Schlichting, I. Cryoradiolytic Reduction of Crystalline Heme Proteins: Analysis by Uv-Vis Spectroscopy and X-Ray Crystallography J.Synchrotron Radiat. 2007 14 11 0 2NPS 17159904 Crystal Structure of the Early Endosomal SNARE Complex 2006-10-30 2006-12-26 Zwilling, D.,Cypionka, A.,Pohl, W.H.,Fasshauer, D.,Walla, P.J.,Wahl, M.C.,Jahn, R. Early endosomal SNAREs form a structurally conserved SNARE complex and fuse liposomes with multiple topologies Embo J. 2007 26 9 18 2NX9 17270211 Crystal structure of the carboxyltransferase domain of the oxaloacetate decarboxylase Na+ pump from Vibrio cholerae 2006-11-17 2006-12-26 Studer, R.,Dahinden, P.,Wang, W.W.,Auchli, Y.,Li, X.D.,Dimroth, P. Crystal Structure of the Carboxyltransferase Domain of the Oxaloacetate Decarboxylase Na(+) Pump from Vibrio cholerae. J.Mol.Biol. 2007 367 547 557 2C7S 16672235 Crystal structure of human protein tyrosine phosphatase kappa at 1.95A resolution 2005-11-28 2007-01-02 Eswaran, J.,Debreczeni, J.E.,Longman, E.,Barr, A.J.,Knapp, S. The crystal structure of human receptor protein tyrosine phosphatase kappa phosphatase domain 1. Protein Sci. 2006 15 1500 1505 2J9E 17203075 Structure of GlnK1 with bound effectors indicates regulatory mechanism for ammonia uptake 2006-11-07 2007-01-16 Yildiz, O.,Kalthoff, C.,Raunser, S.,Kuhlbrandt, W. Structure of Glnk1 with Bound Effectors Indicates Regulatory Mechanism for Ammonia Uptake. Embo J. 2007 26 589 0 2OCS The crystal structure of the first PDZ domain of human NHERF-2 (SLC9A3R2) 2006-12-21 2007-01-16 Papagrigoriou, E.,Phillips, C.,Gileadi, C.,Elkins, J.,Salah, E.,Berridge, G.,Savitsky, P.,Gorrec, F.,Umeano, C.,Ugochukwu, E.,Gileadi, O.,Burgess, N.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D.A. The crystal structure of the first PDZ domain of human NHERF-2 (SLC9A3R2) To be Published 0 0 0 0 2NTX 17218277 Prone8 2006-11-08 2007-01-23 Thomas, C.,Fricke, I.,Scrima, A.,Berken, A.,Wittinghofer, A. Structural Evidence for a Common Intermediate in Small G Protein-GEF Reactions Mol.Cell 2007 25 141 149 2NTX 17218277 Prone8 2006-11-08 2007-01-23 Thomas, C.,Fricke, I.,Scrima, A.,Berken, A.,Wittinghofer, A. Structural Evidence for a Common Intermediate in Small G Protein-GEF Reactions Mol.Cell 2007 25 141 149 2NTY 17218277 Rop4-GDP-PRONE8 2006-11-08 2007-01-23 Thomas, C.,Fricke, I.,Scrima, A.,Berken, A.,Wittinghofer, A. Structural Evidence for a Common Intermediate in Small G Protein-GEF Reactions Mol.Cell 2007 25 141 149 2OC3 19167335 Crystal Structure of the Catalytic Domain of Human Protein Tyrosine Phosphatase non-receptor Type 18 2006-12-20 2007-01-30 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2ODB The crystal structure of human cdc42 in complex with the CRIB domain of human p21-activated kinase 6 (PAK6) 2006-12-22 2007-01-30 Yang, X.,Ugochukwu, E.,Elkins, J.,Soundararajan, M.,Eswaran, J.,Pike, A.C.W.,Burgess, N.,Debreczeni, J.E.,Gileadi, O.,Knapp, S.,Doyle, D. The crystal structure of human cdc42 in complex with the CRIB domain of human p21-activated kinase 6 (PAK6) To be Published 0 0 0 0 2FW3 16615901 Crystal structure of rat carnitine palmitoyltransferase 2 in complex with antidiabetic drug ST1326 2006-02-01 2007-02-01 Rufer, A.C.,Thoma, R.,Benz, J.,Stihle, M.,Gsell, B.,De Roo, E.,Banner, D.W.,Mueller, F.,Chomienne, O.,Hennig, M. The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure 2006 14 713 723 2ODE 18434541 Crystal structure of the heterodimeric complex of human RGS8 and activated Gi alpha 3 2006-12-22 2007-02-06 Soundararajan, M.,Willard, F.S.,Kimple, A.J.,Turnbull, A.P.,Ball, L.J.,Schoch, G.A.,Gileadi, C.,Fedorov, O.Y.,Dowler, E.F.,Higman, V.A.,Hutsell, S.Q.,Sundstrom, M.,Doyle, D.A.,Siderovski, D.P. Structural diversity in the RGS domain and its interaction with heterotrimeric G protein alpha-subunits. Proc.Natl.Acad.Sci.Usa 2008 105 6457 6462 2OME Crystal structure of human CTBP2 dehydrogenase complexed with NAD(H) 2007-01-22 2007-02-06 Pilka, E.S.,Guo, K.,Rojkova, A.,Debreczeni, J.E.,Kavanagh, K.L.,von Delft, F.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Sundstrom, M.,Oppermann, U. Crystal structure of human CTBP2 dehydrogenase complexed with NAD(H) To be Published 0 0 0 0 2FYO 16615901 Crystal structure of rat carnitine palmitoyltransferase 2 in space group P43212 2006-02-08 2007-02-08 Rufer, A.C.,Thoma, R.,Benz, J.,Stihle, M.,Gsell, B.,De Roo, E.,Banner, D.W.,Mueller, F.,Chomienne, O.,Hennig, M. The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure 2006 14 713 723 2DEB 16615901 Crystal structure of rat carnitine palmitoyltransferase 2 in space group C2221 2006-02-10 2007-02-10 Rufer, A.C.,Thoma, R.,Benz, J.,Stihle, M.,Gsell, B.,De Roo, E.,Banner, D.W.,Mueller, F.,Chomienne, O.,Hennig, M. The crystal structure of carnitine palmitoyltransferase 2 and implications for diabetes treatment Structure 2006 14 713 723 2JC6 Crystal structure of human calmodulin-dependent protein kinase 1D 2006-12-19 2007-02-13 Debreczeni, J.E.,Rellos, P.,Fedorov, O.,Niesen, F.H.,Bhatia, C.,Shrestha, L.,Salah, E.,Smee, C.,Colebrook, S.,Berridge, G.,Gileadi, O.,Bunkoczi, G.,Ugochukwu, E.,Pike, A.C.W.,von Delft, F.,Knapp, S.,Sundstrom, M.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A. Crystal Structure of Human Calmodulin-Dependent Protein Kinase 1D To be Published 0 0 0 0 2JFD 19549604 Structure of the MAT domain of human FAS 2007-01-31 2007-02-13 Bunkoczi, G.,Misquitta, S.,Wu, X.,Lee, W.H.,Rojkova, A.,Kochan, G.,Kavanagh, K.L.,Oppermann, U.,Smith, S. Structural basis for different specificities of acyltransferases associated with the human cytosolic and mitochondrial fatty acid synthases. Chem. Biol. 2009 16 667 675 2OO1 22464331 Crystal structure of the Bromo domain 2 of human Bromodomain containing protein 3 (BRD3) 2007-01-25 2007-02-13 Filippakopoulos, P.,Picaud, S.,Mangos, M.,Keates, T.,Lambert, J.P.,Barsyte-Lovejoy, D.,Felletar, I.,Volkmer, R.,Muller, S.,Pawson, T.,Gingras, A.C.,Arrowsmith, C.H.,Knapp, S. Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.) 2012 149 214 231 2OPG The crystal structure of the 10th PDZ domain of MPDZ 2007-01-29 2007-02-13 Gileadi, C.,Phillips, C.,Elkins, J.,Papagrigoriou, E.,Ugochukwu, E.,Gorrec, F.,Savitsky, P.,Umeano, C.,Berridge, G.,Gileadi, O.,Salah, E.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D.A.,Structural Genomics Consortium (SGC) The crystal structure of the 10th PDZ domain of MPDZ To be Published 0 0 0 0 2OSS 22464331 Crystal structure of the Bromo domain 1 in human Bromodomain Containing Protein 4 (BRD4) 2007-02-06 2007-02-20 Filippakopoulos, P.,Picaud, S.,Mangos, M.,Keates, T.,Lambert, J.P.,Barsyte-Lovejoy, D.,Felletar, I.,Volkmer, R.,Muller, S.,Pawson, T.,Gingras, A.C.,Arrowsmith, C.H.,Knapp, S. Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.) 2012 149 214 231 2JFL 18239682 CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (DIPHOSPHORYLATED FORM) BOUND TO 5- AMINO-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE 2007-02-02 2007-02-27 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2JFM 18239682 CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (UNLIGANDED FORM) 2007-02-02 2007-02-27 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2OVJ The crystal structure of the human Rac GTPase activating protein 1 (RACGAP1) MgcRacGAP. 2007-02-14 2007-02-27 Shrestha, L.,Papagrigoriou, E.,Soundararajan, M.,Elkins, J.,Johansson, C.,von Delft, F.,Pike, A.C.W.,Burgess, N.,Turnbull, A.,Debreczeni, J.,Gorrec, F.,Umeano, C.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D.A. The crystal structure of the human Rac GTPase activating protein 1 (RACGAP1) MgcRacGAP. To be Published 0 0 0 0 2OPW Crystal structure of human phytanoyl-CoA dioxygenase PHYHD1 (apo) 2007-01-30 2007-03-06 Zhang, Z.,Butler, D.,McDonough, M.A.,Kavanagh, K.L.,Bray, J.E.,Ng, S.S.,von Delft, F.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Sundstrom, M.,Schofield, C.J.,Oppermann, U. Crystal structure of human phytanoyl-CoA dioxygenase PHYHD1 (apo) To be Published 0 0 0 0 2J7U 17301146 Dengue virus NS5 RNA dependent RNA polymerase domain 2006-10-17 2007-03-13 Yap, T.L.,Xu, T.,Chen, Y.L.,Malet, H.,Egloff, M.P.,Canard, B.,Vasudevan, S.G.,Lescar, J. Crystal Structure of the Dengue Virus RNA- Dependent RNA Polymerase Catalytic Domain at 1.85 Angstrom Resolution. J.Virol. 2007 81 4753 0 2J7W 17301146 Dengue virus NS5 RNA dependent RNA polymerase domain complexed with 3' dGTP 2006-10-17 2007-03-13 Yap, T.L.,Xu, T.,Chen, Y.L.,Malet, H.,Egloff, M.P.,Canard, B.,Vasudevan, S.G.,Lescar, J. Crystal Structure of the Dengue Virus RNA- Dependent RNA Polymerase Catalytic Domain at 1.85 Angstrom Resolution. J.Virol. 2007 81 4753 0 2JAM Crystal structure of human calmodulin-dependent protein kinase I G 2006-11-29 2007-03-13 Debreczeni, J.E.,Bullock, A.,Keates, T.,Niesen, F.H.,Salah, E.,Shrestha, L.,Smee, C.,Sobott, F.,Pike, A.C.W.,Bunkoczi, G.,von Delft, F.,Turnbull, A.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Knapp, S. Crystal Structure of Human Calmodulin-Dependent Protein Kinase I G To be Published 0 0 0 0 2JFK Structure of the MAT domain of human FAS with malonyl-CoA 2007-02-02 2007-03-13 Bunkoczi, G.,Kavanagh, K.,Hozjan, V.,Rojkova, A.,Watt, S.,Wu, X.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Smith, S.,Oppermann, U. Structure of the MAT Domain of Human Fas with Malonyl-Coa To be Published 0 0 0 0 2OQ6 17589501 Crystal structure of JMJD2A complexed with histone H3 peptide trimethylated at Lys9 2007-01-31 2007-03-13 Ng, S.S.,Kavanagh, K.L.,McDonough, M.A.,Butler, D.,Pilka, E.S.,Lienard, B.M.,Bray, J.E.,Savitsky, P.,Gileadi, O.,von Delft, F.,Rose, N.R.,Offer, J.,Scheinost, J.C.,Borowski, T.,Sundstrom, M.,Schofield, C.J.,Oppermann, U. Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity. Nature 2007 448 87 91 2OQ7 17589501 The crystal structure of JMJD2A complexed with Ni and N-oxalylglycine 2007-01-31 2007-03-13 Ng, S.S.,Kavanagh, K.L.,McDonough, M.A.,Butler, D.,Pilka, E.S.,Lienard, B.M.,Bray, J.E.,Savitsky, P.,Gileadi, O.,von Delft, F.,Rose, N.R.,Offer, J.,Scheinost, J.C.,Borowski, T.,Sundstrom, M.,Schofield, C.J.,Oppermann, U. Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity. Nature 2007 448 87 91 2OV2 The crystal structure of the human RAC3 in complex with the CRIB domain of human p21-activated kinase 4 (PAK4) 2007-02-12 2007-03-13 Ugochukwu, E.,Yang, X.,Elkins, J.M.,Burgess-Brown, N.,Knapp, S.,Doyle, D.A. The crystal structure of the human RAC3 in complex with the CRIB domain of human p21-activated kinase 4 (PAK4) To be Published 0 0 0 0 2OX0 17589501 Crystal structure of JMJD2A complexed with histone H3 peptide dimethylated at Lys9 2007-02-19 2007-03-13 Ng, S.S.,Kavanagh, K.L.,McDonough, M.A.,Butler, D.,Pilka, E.S.,Lienard, B.M.,Bray, J.E.,Savitsky, P.,Gileadi, O.,von Delft, F.,Rose, N.R.,Offer, J.,Scheinost, J.C.,Borowski, T.,Sundstrom, M.,Schofield, C.J.,Oppermann, U. Crystal structures of histone demethylase JMJD2A reveal basis for substrate specificity. Nature 2007 448 87 91 2OZF The crystal structure of the 2nd PDZ domain of the human NHERF-1 (SLC9A3R1) 2007-02-26 2007-03-13 Phillips, C.,Papagrigoriou, E.,Gileadi, C.,Fedorov, O.,Elkins, J.,Berridge, G.,Turnbull, A.P.,Gileadi, O.,Schoch, G.,Smee, C.,Bray, J.,Savitsky, P.,Uppenberg, J.,von Delft, F.,Gorrec, F.,Umeano, C.,Salah, E.,Colebrook, S.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Doyle, D.A. The crystal structure of the 2nd PDZ domain of the human NHERF-1 (SLC9A3R1) To be Published 0 0 0 0 2P02 Crystal structure of the alpha subunit of human S-adenosylmethionine synthetase 2 2007-02-28 2007-03-13 Papagrigoriou, E.,Shafqat, N.,Rojkova, A.,Niessen, F.H.,Kavanagh, K.L.,von Delft, F.,Gorrec, F.,Ugochukwu, E.,Arrowsmith, C.H.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Oppermann, U. Crystal structure of the alpha subunit of human S-adenosylmethionine synthetase 2 To be Published 0 0 0 0 2P31 Crystal structure of human glutathione peroxidase 7 2007-03-08 2007-03-20 Kavanagh, K.L.,Oppermann, U. Crystal structure of human glutathione peroxidase 7 To be Published 0 0 0 0 2UV2 18239682 Crystal Structure Of Human Ste20-Like Kinase Bound To 4-(4-(5- Cyclopropyl-1H-pyrazol-3-ylamino)-quinazolin-2-ylamino)-phenyl)- acetonitrile 2007-03-08 2007-03-20 Pike, A.C.W.,Rellos, P.,Niesen, F.H.,Turnbull, A.,Oliver, A.W.,Parker, S.A.,Turk, B.E.,Pearl, L.H.,Knapp, S. Activation Segment Dimerization: A Mechanism for Kinase Autophosphorylation of Non-Consensus Sites. Embo J. 2008 27 704 0 2P0A The crystal structure of human synapsin III (SYN3) in complex with AMPPNP 2007-02-28 2007-03-27 Turnbull, A.P.,Phillips, C.,Pike, A.C.W.,Elkins, J.M.,Gileadi, C.,Salah, E.,Niesen, F.H.,Burgess, N.,Gileadi, O.,Gorrec, F.,Umeano, C.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.H.,Sundstrom, M.,Doyle, D. The crystal structure of human synapsin III (SYN3) in complex with AMPPNP To be Published 0 0 0 0 2J88 17374540 Hyaluronidase in complex with a monoclonal IgG Fab fragment 2006-10-23 2007-04-03 Padavattan, S.,Schirmer, T.,Schmidt, M.,Akdis, C.,Valenta, R.,Mittermann, I.,Soldatova, L.,Slater, J.,Mueller, U.,Markovic-Housley, Z. Identification of a B-Cell Epitope of Hyaluronidase, a Major Bee Venom Allergen, from its Crystal Structure in Complex with a Specific Fab. J.Mol.Biol. 2007 368 742 0 2JIF Structure of human short-branched chain acyl-CoA dehydrogenase (ACADSB) 2007-02-28 2007-04-03 Pike, A.C.W.,Hozjan, V.,Smee, C.,Niesen, F.H.,Kavanagh, K.L.,Umeano, C.,Turnbull, A.P.,von Delft, F.,Weigelt, J.,Edwards, A.,Arrowsmith, C.H.,Sundstrom, M.,Oppermann, U. Crystal Structure of Human Short-Branched Chain Acyl-Coa Dehydrogenase To be Published 0 0 0 0 2P6X 19167335 Crystal structure of human tyrosine phosphatase PTPN22 2007-03-19 2007-04-03 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2P8U 20346956 Crystal structure of human 3-hydroxy-3-methylglutaryl CoA synthase I 2007-03-23 2007-04-03 Shafqat, N.,Turnbull, A.,Zschocke, J.,Oppermann, U.,Yue, W.W. Crystal structures of human HMG-CoA synthase isoforms provide insights into inherited ketogenesis disorders and inhibitor design. J.Mol.Biol. 2010 398 497 506 2UX0 20668654 Structure of the oligomerisation domain of calcium-calmodulin dependent protein kinase II gamma 2007-03-26 2007-04-10 Rellos, P.,Pike, A.C.W.,Niesen, F.H.,Salah, E.,Lee, W.H.,von Delft, F.,Knapp, S. Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation. Plos Biol. 2010 8 426 0 2OGX 17304608 The crystal structure of the molybdenum storage protein from Azotobacter vinelandii loaded with polyoxotungstates (WSto) 2007-01-09 2007-04-24 Schemberg, J.,Schneider, K.,Demmer, U.,Warkentin, E.,Muller, A.,Ermler, U. Towards Biological Supramolecular Chemistry: A Variety of Pocket-Templated, Individual Metal Oxide Cluster Nucleations in the Cavity of a Mo/W-Storage Protein. Angew.Chem.Int.Ed.Engl. 2007 46 2408 2413 2OGX 17304608 The crystal structure of the molybdenum storage protein from Azotobacter vinelandii loaded with polyoxotungstates (WSto) 2007-01-09 2007-04-24 Schemberg, J.,Schneider, K.,Demmer, U.,Warkentin, E.,Muller, A.,Ermler, U. Towards Biological Supramolecular Chemistry: A Variety of Pocket-Templated, Individual Metal Oxide Cluster Nucleations in the Cavity of a Mo/W-Storage Protein. Angew.Chem.Int.Ed.Engl. 2007 46 2408 2413 2PA1 20120020 Structure of the PDZ domain of human PDLIM2 bound to a C-terminal extension from human beta-tropomyosin 2007-03-27 2007-05-01 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.,Doyle, D.A. Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms Protein Sci. 2010 19 731 741 2PLA Crystal structure of human glycerol-3-phosphate dehydrogenase 1-like protein 2007-04-19 2007-05-01 Uppenberg, J.,Smee, C.,Hozjan, V.,Kavanagh, K.,Bunkoczi, G.,Papagrigoriou, E.,Pike, A.C.W.,Ugochukwu, E.,Umeano, C.,von Delft, F.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Oppermann, U. Crystal structure of human glycerol-3-phosphate dehydrogenase 1-like protein. To be Published 0 0 0 0 2UXW Crystal structure of human very long chain acyl-CoA dehydrogenase (ACADVL) 2007-03-30 2007-05-01 Pike, A.C.W.,Hozjan, V.,Smee, C.,Berridge, G.,Burgess, N.,Salah, E.,Bunkoczi, G.,Uppenberg, J.,Ugochukwu, E.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Oppermann, U. Crystal Structure of Human Very Long Chain Acyl- Coa Dehydrogenase (Acadvl) To be Published 0 0 0 0 2PD6 Structure of human hydroxysteroid dehydrogenase type 8, HSD17B8 2007-03-31 2007-05-08 Turnbull, A.P.,Salah, E.,Gileadi, O.,Savitsky, P.,Guo, K.,Bunkoczi, G.,Pike, A.C.W.,Ugochukwu, E.,Umeano, C.,von Delft, F.,Weigelt, J.,Arrowsmith, C.H.,Sundstrom, M.,Edwards, A.,Oppermann, U.,Structural Genomics Consortium (SGC) Structure of human hydroxysteroid dehydrogenase type 8, HSD17B8 To be Published 0 0 0 0 2PKT 20120020 Crystal structure of the human CLP-36 (PDLIM1) bound to the C-terminal peptide of human alpha-actinin-1 2007-04-18 2007-05-08 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.,Doyle, D.A. Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms Protein Sci. 2010 19 731 741 2PNT 20120020 Crystal structure of the PDZ domain of human GRASP (GRP1) in complex with the C-terminal peptide of the metabotropic glutamate receptor type 1 2007-04-25 2007-05-08 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.,Doyle, D.A. Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms Protein Sci. 2010 19 731 741 2PPI Structure of the BTB (Tramtrack and Bric a brac) domain of human Gigaxonin 2007-04-30 2007-05-08 Amos, A.,Turnbull, A.P.,Tickle, J.,Keates, T.,Bullock, A.,Savitsky, P.,Burgess-Brown, N.,Debreczeni, J.E.,Ugochukwu, E.,Umeano, C.,Pike, A.C.W.,Papagrigoriou, E.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,von Delft, F.,Knapp, S. Structure of the BTB (Tramtrack and Bric a brac) domain of human Gigaxonin. To be Published 0 0 0 0 2UZC 20120020 Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1 2007-04-27 2007-05-08 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.,Doyle, D.A. Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms. Protein Sci. 2010 19 731 741 2P5T 17488720 Molecular and structural characterization of the PezAT chromosomal toxin-antitoxin system of the human pathogen Streptococcus pneumoniae 2007-03-16 2007-05-15 Khoo, S.K.,Loll, B.,Chan, W.T.,Shoeman, R.L.,Ngoo, L.,Yeo, C.C.,Meinhart, A. Molecular and Structural Characterization of the PezAT Chromosomal Toxin-Antitoxin System of the Human Pathogen Streptococcus pneumoniae. J.Biol.Chem. 2007 282 19606 19618 2PA5 19167335 Crystal structure of human protein tyrosine phosphatase PTPN9 2007-03-27 2007-05-15 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2OHH 17480207 Crystal Structure of coenzyme F420H2 oxidase (FprA), a diiron flavoprotein, active oxidized state 2007-01-10 2007-05-22 Seedorf, H.,Hagemeier, C.H.,Shima, S.,Thauer, R.K.,Warkentin, E.,Ermler, U. Structure of coenzyme F420H2 oxidase (FprA), a di-iron flavoprotein from methanogenic Archaea catalyzing the reduction of O2 to H2O. Febs J. 2007 274 1588 1599 2OHI 17480207 Crystal Structure of coenzyme F420H2 oxidase (FprA), a diiron flavoprotein, reduced state 2007-01-10 2007-05-22 Seedorf, H.,Hagemeier, C.H.,Shima, S.,Thauer, R.K.,Warkentin, E.,Ermler, U. Structure of coenzyme F420H2 oxidase (FprA), a di-iron flavoprotein from methanogenic Archaea catalyzing the reduction of O2 to H2O. Febs J. 2007 274 1588 1599 2OHJ 17480207 Crystal Structure of coenzyme F420H2 oxidase (FprA), a diiron flavoprotein, inactive oxidized state 2007-01-10 2007-05-22 Seedorf, H.,Hagemeier, C.H.,Shima, S.,Thauer, R.K.,Warkentin, E.,Ermler, U. Structure of coenzyme F420H2 oxidase (FprA), a di-iron flavoprotein from methanogenic Archaea catalyzing the reduction of O2 to H2O. Febs J. 2007 274 1588 1599 2PN8 Crystal structure of human peroxiredoxin 4 (thioredoxin peroxidase) 2007-04-24 2007-05-22 Pilka, E.S.,Kavanagh, K.L.,Cooper, C.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.A.,Weigelt, J.,Edwards, A.,Oppermann, U. Crystal structure of human peroxiredoxin 4 (thioredoxin peroxidase). To be Published 0 0 0 0 2PQ5 Crystal structure of Dual specificity protein phosphatase 13 (DUSP13) 2007-05-01 2007-05-22 Ugochukwu, E.,Salah, E.,Savitsky, P.,Barr, A.,Pantic, N.,Niesen, F.,Burgess-Brown, N.,Berridge, G.,Bunkoczi, G.,Uppenberg, J.,Pike, A.C.W.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,von Delft, F.,Knapp, S. Crystal structure of Dual specificity protein phosphatase 13 (DUSP13). To be Published 0 0 0 0 2UZP Crystal structure of the C2 domain of human protein kinase C gamma. 2007-04-30 2007-05-29 Pike, A.C.W.,Amos, A.,Johansson, C.,Sobott, F.,Savitsky, P.,Berridge, G.,Fedorov, O.,Umeano, C.,Gorrec, F.,Bunkoczi, G.,Debreczeni, J.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Weigelt, J.,Sundstrom, M.,Knapp, S. Crystal Structure of C2 Domain of Protein Kinase C Gamma To be Published 0 0 0 0 2CLO 17559232 Tryptophan Synthase (external aldimine state) in complex with (naphthalene-2'-sulfonyl)-2-amino-1-ethylphosphate (F19) 2006-04-28 2007-06-12 Ngo, H.,Kimmich, N.,Harris, R.,Niks, D.,Blumenstein, L.,Kulik, V.,Barends, T.R.,Schlichting, I.,Dunn, M.F. Allosteric Regulation of Substrate Channeling in Tryptophan Synthase: Modulation of the L-Serine Reaction in Stage I of the Beta-Reaction by Alpha-Site Ligands. Biochemistry 2007 46 7740 0 2PJL 17556356 Crystal Structure of Human Estrogen-Related Receptor alpha in Complex with a Synthetic Inverse Agonist reveals its Novel Molecular Mechanism 2007-04-16 2007-06-12 Kallen, J.,Lattmann, R.,Beerli, R.,Blechschmidt, A.,Blommers, M.J.,Geiser, M.,Ottl, J.,Schlaeppi, J.M.,Strauss, A.,Fournier, B. Crystal structure of human estrogen-related receptor alpha in complex with a synthetic inverse agonist reveals its novel molecular mechanism. J.Biol.Chem. 2007 282 23231 23239 2V1W 20120020 Crystal structure of human LIM protein RIL (PDLIM4) PDZ domain bound to the C-terminal peptide of human alpha-actinin-1 2007-05-30 2007-06-12 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.C.,Doyle, D.A. Unusual Binding Interactions in Pdz Domain Crystal Structures Help Explain Binding Mechanisms. Protein Sci. 2010 19 731 0 2Q3G 20120020 Structure of the PDZ domain of human PDLIM7 bound to a C-terminal extension from human beta-tropomyosin 2007-05-30 2007-06-19 Elkins, J.M.,Gileadi, C.,Shrestha, L.,Phillips, C.,Wang, J.,Muniz, J.R.,Doyle, D.A. Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms Protein Sci. 2010 19 731 741 2Q3H The crystal structure of RhouA in the GDP-bound state. 2007-05-30 2007-06-19 Gileadi, C.,Yang, X.,Papagrigoriou, E.,Elkins, J.,Zhao, Y.,Bray, J.,Gileadi, O.,Umeano, C.,Ugochukwu, E.,Uppenberg, J.,Bunkoczi, G.,von Delft, F.,Pike, A.C.W.,Phillips, C.,Savitsky, P.,Fedorov, O.,Edwards, A.,Weigelt, J.,Arrowsmith, C.H.,Sundstrom, M.,Doyle, D.A. The crystal structure of RhouA in the GDP-bound state. To be Published 0 0 0 0 2Q80 16698791 Crystal structure of human geranylgeranyl pyrophosphate synthase bound to GGPP 2007-06-08 2007-06-19 Kavanagh, K.L.,Dunford, J.E.,Bunkoczi, G.,Russell, R.G.,Oppermann, U. The crystal structure of human geranylgeranyl pyrophosphate synthase reveals a novel hexameric arrangement and inhibitory product binding J.Biol.Chem. 2006 281 22004 22012 2Q0N Structure of human p21 activating kinase 4 (PAK4) in complex with a consensus peptide 2007-05-22 2007-06-26 Filippakopoulos, P.,Eswaran, J.,Turnbull, A.,Papagrigoriou, E.,Pike, A.W.,von Delft, F.,Sundstrom, M.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Knapp, S. Structure of human p21 activating kinase 4 (PAK4) in complex with a consensus peptide. To be Published 0 0 0 0 2HES 17937914 Cytosolic Iron-sulphur Assembly Protein- 1 2006-06-22 2007-07-03 Srinivasan, V.,Netz, D.J.,Webert, H.,Mascarenhas, J.,Pierik, A.J.,Michel, H.,Lill, R. Structure of the Yeast WD40 Domain Protein Cia1, a Component Acting Late in Iron-Sulfur Protein Biogenesis. Structure 2007 15 1246 1257 2Q3E 21502315 Structure of human UDP-glucose dehydrogenase complexed with NADH and UDP-glucose 2007-05-30 2007-07-03 Egger, S.,Chaikuad, A.,Kavanagh, K.L.,Oppermann, U.,Nidetzky, B. Structure and mechanism of human UDP-glucose 6-dehydrogenase. J.Biol.Chem. 2011 286 23877 23887 2UXL 17570397 X-ray high resolution structure of the photosynthetic reaction center from Rb. sphaeroides at pH 10 in the neutral state, 2nd dataset 2007-03-28 2007-07-03 Koepke, J.,Krammer, E.M.,Klingen, A.R.,Sebban, P.,Ullmann, G.M.,Fritzsch, G. Ph Modulates the Quinone Position in the Photosynthetic Reaction Center from Rhodobacter Sphaeroides in the Neutral and Charge Separated States. J.Mol.Biol. 2007 371 396 0 2UYY Structure of the cytokine-like nuclear factor n-pac 2007-04-20 2007-07-03 Tickle, J.,Pilka, E.S.,Bunkoczi, G.,Berridge, G.,Smee, C.,Kavanagh, K.L.,Hozjan, V.,Niesen, F.H.,Papagrigoriou, E.,Pike, A.C.W.,Turnbull, A.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Weigelt, J.,von Delft, F.,Oppermann, U. The Structure of the Cytokine-Like Nuclear Factor N-Pac To be Published 0 0 0 0 2V1X 19151156 Crystal structure of human RECQ-like DNA helicase 2007-05-30 2007-07-03 Pike, A.C.W.,Shrestha, B.,Popuri, V.,Burgess-Brown, N.,Muzzolini, L.,Costantini, S.,Vindigni, A.,Gileadi, O. Structure of the Human Recq1 Helicase Reveals a Putative Strand-Separation Pin. Proc.Natl.Acad.Sci.USA 2009 106 1039 0 2JII 19141289 Structure of vaccinia related kinase 3 2007-06-28 2007-07-10 Scheeff, E.D.,Eswaran, J.,Bunkoczi, G.,Knapp, S.,Manning, G. Structure of the pseudokinase VRK3 reveals a degraded catalytic site, a highly conserved kinase fold, and a putative regulatory binding site. Structure 2009 17 128 138 2JIK Crystal structure of PDZ domain of Synaptojanin-2 binding protein 2007-06-28 2007-07-10 Tickle, J.,Phillips, C.,Pike, A.C.W.,Cooper, C.,Salah, E.,Elkins, J.,Turnbull, A.P.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D. Crystal Structure of Pdz Domain of Synaptojanin-2 Binding Protein To be Published 0 0 0 0 2JIL Crystal structure of 2nd PDZ domain of glutamate receptor interacting protein-1 (GRIP1) 2007-06-28 2007-07-10 Tickle, J.,Elkins, J.,Pike, A.C.W.,Cooper, C.,Salah, E.,Papagrigoriou, E.,von Delft, F.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D. Crystal Structure of 2Nd Pdz Domain of Glutamate Receptor Interacting Protein-1 (Grip1) To be Published 0 0 0 0 2JIN Crystal structure of PDZ domain of Synaptojanin-2 binding protein 2007-06-28 2007-07-10 Tickle, J.,Phillips, C.,Pike, A.C.W.,Cooper, C.,Salah, E.,Elkins, J.,Turnbull, A.P.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Sundstrom, M.,Doyle, D. Crystal Structure of Pdz Domain of Synaptojanin-2 Binding Protein To be Published 0 0 0 0 2PEN 17574029 Crystal structure of RbcX, crystal form I 2007-04-03 2007-07-10 Saschenbrecker, S.,Bracher, A.,Rao, K.V.,Rao, B.V.,Hartl, F.U.,Hayer-Hartl, M. Structure and Function of RbcX, an Assembly Chaperone for Hexadecameric Rubisco. Cell(Cambridge,Mass.) 2007 129 1189 1200 2PEO 17574029 Crystal structure of RbcX from Anabaena CA 2007-04-03 2007-07-10 Saschenbrecker, S.,Bracher, A.,Rao, K.V.,Rao, B.V.,Hartl, F.U.,Hayer-Hartl, M. Structure and Function of RbcX, an Assembly Chaperone for Hexadecameric Rubisco. Cell(Cambridge,Mass.) 2007 129 1189 1200 2QG4 21502315 Crystal structure of human UDP-glucose dehydrogenase product complex with UDP-glucuronate 2007-06-28 2007-07-10 Egger, S.,Chaikuad, A.,Kavanagh, K.L.,Oppermann, U.,Nidetzky, B. Structure and mechanism of human UDP-glucose 6-dehydrogenase. J.Biol.Chem. 2011 286 23877 23887 2POX 17646653 Dark state structure of the reversibly switchable fluorescent protein Dronpa 2007-04-27 2007-07-17 Andresen, M.,Stiel, A.C.,Trowitzsch, S.,Weber, G.,Eggeling, C.,Wahl, M.C.,Hell, S.W.,Jakobs, S. Structural basis for reversible photoswitching in Dronpa Proc.Natl.Acad.Sci.Usa 2007 104 13005 13009 2V24 20561531 Structure of the human SPRY domain-containing SOCS box protein SSB-4 2007-05-31 2007-07-17 Filippakopoulos, P.,Low, A.,Sharpe, T.D.,Uppenberg, J.,Yao, S.,Kuang, Z.,Savitsky, P.,Lewis, R.S.,Nicholson, S.E.,Norton, R.S.,Bullock, A. Structural Basis for Par-4 Recognition by the Spry Domain-and Socs Box-Containing Proteins Spsb1, Spsb2, and Spsb4. J.Mol.Biol. 2010 401 389 0 2PZI 17616581 Crystal Structure of Protein kinase PknG from Mycobacterium tuberculosis in Complex with Tetrahydrobenzothiophene AX20017 2007-05-18 2007-07-24 Scherr, N.,Honnappa, S.,Kunz, G.,Mueller, P.,Jayachandran, R.,Winkler, F.,Pieters, J.,Steinmetz, M.O. Structural basis for the specific inhibition of protein kinase G, a virulence factor of Mycobacterium tuberculosis. Proc.Natl.Acad.Sci.Usa 2007 104 12151 12156 2QEP 19167335 Crystal structure of the D1 domain of PTPRN2 (IA2beta) 2007-06-26 2007-07-24 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2QG1 Crystal structure of the 11th PDZ domain of MPDZ (MUPP1) 2007-06-28 2007-07-24 Papagrigoriou, E.,Salah, E.,Phillips, C.,Savitsky, P.,Boisguerin, P.,Oschkinat, H.,Gileadi, C.,Yang, X.,Elkins, J.M.,Ugochukwu, E.,Bunkoczi, G.,Uppenberg, J.,Doyle, D. Crystal structure of the 11th PDZ domain of MPDZ (MUPP1). To be Published 0 0 0 0 2QIS Crystal structure of human farnesyl pyrophosphate synthase T210S mutant bound to risedronate 2007-07-05 2007-07-24 Kavanagh, K.L.,Dunford, J.E.,Hozjan, V.,Evdokimov, A.,Gileadi, O.,von Delft, F.,Weigelt, J.,Arrowsmith, C.H.,Sundstrom, M.,Edwards, A.,Oppermann, U. Crystal structure of human farnesyl pyrophosphate synthase T210S mutant bound to risedronate. To be Published 0 0 0 0 2UXB 17416634 Crystal structure of an extended tRNA anticodon stem loop in complex with its cognate mRNA GGGU in the context of the Thermus thermophilus 30S subunit. 2007-03-28 2007-07-31 Dunham, C.M.,Selmer, M.,Phelps, S.S.,Kelley, A.C.,Suzuki, T.,Joseph, S.,Ramakrishnan, V. Structures of tRNAs with an expanded anticodon loop in the decoding center of the 30S ribosomal subunit. RNA 2007 13 817 823 2QA5 17637674 Crystal structure of Sept2 G-domain 2007-06-14 2007-08-07 Sirajuddin, M.,Farkasovsky, M.,Hauer, F.,Kuhlmann, D.,Macara, I.G.,Weyand, M.,Stark, H.,Wittinghofer, A. Structural insight into filament formation by mammalian septins. Nature 2007 449 311 315 2QAG 17637674 Crystal structure of human septin trimer 2/6/7 2007-06-15 2007-08-07 Sirajuddin, M.,Farkasovsky, M.,Hauer, F.,Kuhlmann, D.,Macara, I.G.,Weyand, M.,Stark, H.,Wittinghofer, A. Structural insight into filament formation by mammalian septins. Nature 2007 449 311 315 2V62 19141289 Structure of vaccinia-related kinase 2 2007-07-13 2007-08-21 Scheeff, E.D.,Eswaran, J.,Bunkoczi, G.,Knapp, S.,Manning, G. Structure of the Pseudokinase Vrk3 Reveals a Degraded Catalytic Site, a Highly Conserved Kinase Fold, and a Putative Regulatory Binding Site. Structure 2009 17 128 0 2QUA 17728256 Crystal structure of LipA from Serratia marcescens 2007-08-04 2007-08-28 Meier, R.,Drepper, T.,Svensson, V.,Jaeger, K.E.,Baumann, U. A calcium-gated lid and a large beta-roll sandwich are revealed by the crystal structure of extracellular lipase from Serratia marcescens. J.Biol.Chem. 2007 282 31477 31483 2V42 17692869 Crystal structure of RseB: a sensor for periplasmic stress response in E. coli 2007-06-27 2007-08-28 Wollmann, P.,Zeth, K. The Structure of Rseb: A Sensor in Periplasmic Stress Response of E. Coli. J.Mol.Biol. 2007 372 927 0 2V90 Crystal structure of the 3rd PDZ domain of intestine- and kidney- enriched PDZ domain IKEPP (PDZD3) 2007-08-16 2007-08-28 Uppenberg, J.,Gileadi, C.,Phillips, C.,Elkins, J.,Bunkoczi, G.,Cooper, C.,Pike, A.C.W.,Salah, E.,Ugochukwu, E.,Arrowsmith, C.H.,Edwards, A.,Sundstrom, M.,Weigelt, J.,Doyle, D.A. Crystal Structure of the 3Rd Pdz Domain of Intestine- and Kidney-Enriched Pdz Domain Ikepp (Pdzd3) To be Published 0 0 0 0 2R37 Crystal structure of human glutathione peroxidase 3 (selenocysteine to glycine mutant) 2007-08-29 2007-09-11 Pilka, E.S.,Guo, K.,Gileadi, O.,Rojkowa, A.,von Delft, F.,Pike, A.C.W.,Kavanagh, K.L.,Johannson, C.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Oppermann, U. Crystal structure of human glutathione peroxidase 3 (selenocysteine to glycine mutant). TO BE PUBLISHED 0 0 0 0 2V7O 20668654 Crystal structure of human calcium-calmodulin-dependent protein kinase II gamma 2007-07-31 2007-09-11 Rellos, P.,Pike, A.C.W.,Niesen, F.H.,Salah, E.,Lee, W.H.,von Delft, F.,Knapp, S. Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation. Plos Biol. 2010 8 426 0 2V9V 17881825 Crystal Structure of Moorella thermoacetica SelB(377-511) 2007-08-27 2007-09-11 Ganichkin, O.,Wahl, M.C. Conformational Switches in Winged-Helix Domains 1 and 2 of Bacterial Translation Elongation Factor Selb. Acta Crystallogr.,Sect.D 2007 63 1075 0 2PWT 17722211 Crystal structure of the bacterial ribosomal decoding site complexed with aminoglycoside containing the L-HABA group 2007-05-13 2007-09-18 Kondo, J.,Pachamuthu, K.,Francois, B.,Szychowski, J.,Hanessian, S.,Westhof, E. Crystal Structure of the Bacterial Ribosomal Decoding Site Complexed with a Synthetic Doubly Functionalized Paromomycin Derivative: a New Specific Binding Mode to an A-Minor Motif Enhances in vitro Antibacterial Activity Chemmedchem 2007 2 1631 1638 2VAG 21276940 Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor 2007-08-31 2007-10-09 Fedorov, O.,Huber, K.,Eisenreich, A.,Filippakopoulos, P.,King, O.,Bullock, A.N.,Szklarczyk, D.,Jensen, L.J.,Fabbro, D.,Trappe, J.,Rauch, U.,Bracher, F.,Knapp, S. Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing. Chem.Biol 2011 18 67 0 2R4H Crystal structure of a C1190S mutant of the 6th PDZ domain of human membrane associated guanylate kinase 2007-08-31 2007-10-16 Ugochukwu, E.,Pilka, E.S.,Hozjan, V.,Kavanagh, K.L.,Cooper, C.,Pike, A.C.W.,Elkins, J.M.,Doyle, D.A.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Oppermann, U. Crystal structure of a C1190S mutant of the 6th PDZ domain of human membrane associated guanylate kinase. To be Published 0 0 0 0 2RCU 17585909 Crystal structure of rat carnitine palmitoyltransferase 2 in complex with r-3-(hexadecanoylamino)-4-(trimethylazaniumyl)butanoate 2007-09-20 2007-10-16 Rufer, A.C.,Lomize, A.,Benz, J.,Chomienne, O.,Thoma, R.,Hennig, M. Carnitine palmitoyltransferase 2: analysis of membrane association and complex structure with a substrate analog. Febs Lett. 2007 581 3247 3252 2REY Crystal structure of the PDZ domain of human dishevelled 2 (homologous to Drosophila dsh) 2007-09-27 2007-10-23 Papagrigoriou, E.,Gileadi, C.,Elkins, J.,Cooper, C.,Ugochukwu, E.,Turnbull, A.,Pike, A.C.W.,Gileadi, O.,von Delft, F.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Doyle, D. Crystal structure of the PDZ domains of human dishevelled 2 (homologous to Drosophila dsh). To be Published 0 0 0 0 2RF0 Crystal structure of human mixed lineage kinase MAP3K10 SH3 domain 2007-09-27 2007-10-23 Ugochukwu, E.,Eswaran, J.,Elkins, J.,Keates, T.,Pike, A.C.W.,Berridge, G.,Savitsky, P.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,von Delft, F.,Knapp, S. The crystal structure of human Mixed lineage kinase MAP3K10 SH3 domain. To be Published 0 0 0 0 2RFJ 22464331 Crystal structure of the bromo domain 1 in human bromodomain containing protein, testis specific (BRDT) 2007-09-30 2007-10-23 Filippakopoulos, P.,Picaud, S.,Mangos, M.,Keates, T.,Lambert, J.P.,Barsyte-Lovejoy, D.,Felletar, I.,Volkmer, R.,Muller, S.,Pawson, T.,Gingras, A.C.,Arrowsmith, C.H.,Knapp, S. Histone recognition and large-scale structural analysis of the human bromodomain family. Cell(Cambridge,Mass.) 2012 149 214 231 2VD5 19309729 Structure of Human Myotonic Dystrophy Protein Kinase in Complex with the Bisindoylmaleide inhibitor BIM VIII 2007-09-30 2007-11-06 Elkins, J.,Amos, A.,Niesen, F.,Pike, A.C.W.,Fedorov, O.,Knapp, S. Structure of Dystrophia Myotonica Protein Kinase. Protein Sci. 2009 18 782 0 3B76 Crystal structure of the third PDZ domain of human ligand-of-numb protein-X (LNX1) in complex with the C-terminal peptide from the coxsackievirus and adenovirus receptor 2007-10-30 2007-11-13 Ugochukwu, E.,Burgess-Brown, N.,Berridge, G.,Elkins, J.,Bunkoczi, G.,Pike, A.C.W.,Sundstrom, M.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Gileadi, O.,von Delft, F.,Doyle, D. Crystal structure of the third PDZ domain of human ligand-of-numb protein-X (LNX1) in complex with the C-terminal peptide from the coxsackievirus and adenovirus receptor. To be Published 0 0 0 0 3B7O 19167335 Crystal structure of the human tyrosine phosphatase SHP2 (PTPN11) with an accessible active site 2007-10-31 2007-11-13 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-scale structural analysis of the classical human protein tyrosine phosphatome. Cell(Cambridge,Mass.) 2009 136 352 363 2VBS 18073108 Riboflavin kinase Mj0056 from Methanocaldococcus jannaschii in complex with PO4 2007-09-16 2007-11-20 Ammelburg, M.,Hartmann, M.D.,Djuranovic, S.,Alva, V.,Koretke, K.K.,Martin, J.,Sauer, G.,Truffault, V.,Zeth, K.,Lupas, A.N.,Coles, M. A Ctp-Dependent Archaeal Riboflavin Kinase Forms a Bridge in the Evolution of Cradle-Loop Barrels. Structure 2007 15 1577 0 2VBT 18073108 Riboflavin kinase Mj0056 from Methanocaldococcus jannaschii in complex with CDP and PO4 2007-09-16 2007-11-20 Ammelburg, M.,Hartmann, M.D.,Djuranovic, S.,Alva, V.,Koretke, K.K.,Martin, J.,Sauer, G.,Truffault, V.,Zeth, K.,Lupas, A.N.,Coles, M. A Ctp-Dependent Archaeal Riboflavin Kinase Forms a Bridge in the Evolution of Cradle-Loop Barrels. Structure 2007 15 1577 0 2VBU 18073108 Riboflavin kinase Mj0056 from Methanocaldococcus jannaschii in complex with CDP 2007-09-16 2007-11-20 Ammelburg, M.,Hartmann, M.D.,Djuranovic, S.,Alva, V.,Koretke, K.K.,Martin, J.,Sauer, G.,Truffault, V.,Zeth, K.,Lupas, A.N.,Coles, M. A Ctp-Dependent Archaeal Riboflavin Kinase Forms a Bridge in the Evolution of Cradle-Loop Barrels. Structure 2007 15 1577 0 2VBV 18073108 Riboflavin kinase Mj0056 from Methanocaldococcus jannaschii in complex with CDP and FMN 2007-09-16 2007-11-20 Ammelburg, M.,Hartmann, M.D.,Djuranovic, S.,Alva, V.,Koretke, K.K.,Martin, J.,Sauer, G.,Truffault, V.,Zeth, K.,Lupas, A.N.,Coles, M. A Ctp-Dependent Archaeal Riboflavin Kinase Forms a Bridge in the Evolution of Cradle-Loop Barrels. Structure 2007 15 1577 0 2VD7 18942826 Crystal Structure of JMJD2A complexed with inhibitor Pyridine-2,4- dicarboxylic acid 2007-10-01 2007-11-27 Rose, N.R.,Ng, S.S.,Mecinovic, J.,Lienard, B.M.,Bello, S.H.,Sun, Z.,McDonough, M.A.,Oppermann, U.,Schofield, C.J. Inhibitor scaffolds for 2-oxoglutarate-dependent histone lysine demethylases. J. Med. Chem. 2008 51 7053 7056 2J9Y 18004874 Tryptophan Synthase Q114N mutant in complex with Compound II 2006-11-16 2007-12-04 Blumenstein, L.,Domratcheva, T.,Niks, D.,Ngo, H.,Seidel, R.,Dunn, M.F.,Schlichting, I. Betaq114N and Betat110V Mutations Reveal a Critically Important Role of the Substrate Alpha-Carboxylate Site in the Reaction Specificity of Tryptophan Synthase. Biochemistry 2007 46 14100 0 2RAI 17948057 The PX-BAR membrane remodeling unit of Sorting Nexin 9 2007-09-16 2007-12-11 Pylypenko, O.,Lundmark, R.,Rasmuson, E.,Carlsson, S.R.,Rak, A. The PX-BAR membrane-remodeling unit of sorting nexin 9 Embo J. 2007 26 4788 4800 2RAJ 17948057 SO4 bound PX-BAR membrane remodeling unit of Sorting Nexin 9 2007-09-16 2007-12-11 Pylypenko, O.,Lundmark, R.,Rasmuson, E.,Carlsson, S.R.,Rak, A. The PX-BAR membrane-remodeling unit of sorting nexin 9 Embo J. 2007 26 4788 4800 2RAK 17948057 PI(3)P bound PX-BAR membrane remodeling unit of Sorting Nexin 9 2007-09-16 2007-12-11 Pylypenko, O.,Lundmark, R.,Rasmuson, E.,Carlsson, S.R.,Rak, A. The PX-BAR membrane-remodeling unit of sorting nexin 9 Embo J. 2007 26 4788 4800 3BHH Crystal structure of human calcium/calmodulin-dependent protein kinase IIB isoform 1 (CAMK2B) 2007-11-28 2007-12-11 Filippakopoulos, P.,Rellos, P.,Niesen, F.,Burgess, N.,Bullock, A.,Berridge, G.,Pike, A.C.W.,Ugochukwu, E.,Pilka, E.S.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Knapp, S. Crystal Structure of Human Calcium/Calmodulin-Dependent Protein Kinase IIB Isoform 1 (CAMK2B). To be Published 0 0 0 0 2QBM 18001135 Crystal structure of the P450cam G248T mutant in the cyanide bound state 2007-06-18 2007-12-25 Makris, T.M.,Koenig, K.V.,Schlichting, I.,Sligar, S.G. Alteration of P450 Distal Pocket Solvent Leads to Impaired Proton Delivery and Changes in Heme Geometry. Biochemistry 2007 46 14129 14140 2QBN 18001135 Crystal structure of ferric G248V cytochrome P450cam 2007-06-18 2007-12-25 Makris, T.M.,Koenig, K.V.,Schlichting, I.,Sligar, S.G. Alteration of P450 Distal Pocket Solvent Leads to Impaired Proton Delivery and Changes in Heme Geometry. Biochemistry 2007 46 14129 14140 2QBO 18001135 Crystal structure of the P450cam G248V mutant in the cyanide bound state 2007-06-18 2007-12-25 Makris, T.M.,Koenig, K.V.,Schlichting, I.,Sligar, S.G. Alteration of P450 Distal Pocket Solvent Leads to Impaired Proton Delivery and Changes in Heme Geometry. Biochemistry 2007 46 14129 14140 2VIF 21030588 Crystal structure of SOCS6 SH2 domain in complex with a c-KIT phosphopeptide 2007-11-30 2007-12-25 Zadjali, F.,Pike, A.C.W.,Vesterlund, M.,Sun, J.,Wu, C.,Li, S.S.,Ronnstrand, L.,Knapp, S.,Bullock, A.,Flores-Morales, A. Structural Basis for C-Kit Inhibition by the Suppressor of Cytokine Signaling 6 (Socs6) Ubiquitin Ligase. J.Biol.Chem. 2011 286 480 0 2VIG Crystal structure of human short-chain acyl CoA dehydrogenase 2007-11-30 2007-12-25 Pike, A.C.W.,Pantic, N.,Parizotto, E.,Gileadi, O.,Ugochukwu, E.,von Delft, F.,Weigelt, J.,Arrowsmith, C.H.,Edwards, A.,Oppermann, U. Crystal Structure of Human Short-Chain Acyl Coa Dehydrogenase To be Published 0 0 0 0 3BHY 22136433 Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with a beta-carboline ligand 2007-11-29 2007-12-25 Huber, K.,Brault, L.,Fedorov, O.,Gasser, C.,Filippakopoulos, P.,Bullock, A.N.,Fabbro, D.,Trappe, J.,Schwaller, J.,Knapp, S.,Bracher, F. 7,8-dichloro-1-oxo-beta-carbolines as a versatile scaffold for the development of potent and selective kinase inhibitors with unusual binding modes. J.Med.Chem. 2012 55 403 413 3BIC 20876572 Crystal structure of human methylmalonyl-CoA mutase 2007-11-30 2007-12-25 Froese, D.S.,Kochan, G.,Muniz, J.R.,Wu, X.,Gileadi, C.,Ugochukwu, E.,Krysztofinska, E.,Gravel, R.A.,Oppermann, U.,Yue, W.W. Structures of the human GTPase MMAA and vitamin B12-dependent methylmalonyl-CoA mutase and insight into their complex formation. J.Biol.Chem. 2010 285 38204 38213 3BKB 18775312 Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES) 2007-12-06 2007-12-25 Filippakopoulos, P.,Kofler, M.,Hantschel, O.,Gish, G.D.,Grebien, F.,Salah, E.,Neudecker, P.,Kay, L.E.,Turk, B.E.,Superti-Furga, G.,Pawson, T.,Knapp, S. Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation Cell(Cambridge,Mass.) 2008 134 793 803 3BPT Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin 2007-12-19 2008-01-08 Pilka, E.S.,Phillips, C.,King, O.N.F.,Guo, K.,von Delft, F.,Pike, A.C.W.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Oppermann, U. Crystal structure of human beta-hydroxyisobutyryl-CoA hydrolase in complex with quercetin. To be Published 0 0 0 0 3BPU Crystal structure of the 3rd PDZ domain of human membrane associated guanylate kinase, C677S and C709S double mutant 2007-12-19 2008-01-08 Pilka, E.S.,Hozjan, V.,Cooper, C.,Pike, A.C.W.,Elkins, J.,Doyle, D.A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Oppermann, U. Crystal structure of the 3rd PDZ domain of human membrane associated guanylate kinase, C677S and C709S double mutant. To be Published 0 0 0 0 2RFO 18206968 Crystral Structure of the nucleoporin Nic96 2007-10-01 2008-01-29 Schrader, N.,Stelter, P.,Flemming, D.,Kunze, R.,Hurt, E.,Vetter, I.R. Structural basis of the nic96 subcomplex organization in the nuclear pore channel. Mol.Cell 2008 29 46 55 2VKP Crystal structure of BTB domain from BTBD6 2007-12-21 2008-02-12 Cooper, C.D.O.,Pike, A.C.W.,Salah, E.,Filippakopoulos, P.,Bunkoczi, G.,Elkins, J.M.,von Delft, F.,Gileadi, O.,Edwards, A.,Weigelt, J.,Arrowsmith, C.H.,Knapp, S. Crystal Structure of Btb Domain from Btbd6 To be Published 0 0 0 0 2OW3 17350261 Glycogen synthase kinase-3 beta in complex with bis-(indole)maleimide pyridinophane inhibitor 2007-02-15 2008-02-19 Zhang, H.C.,Bonaga, L.V.,Ye, H.,Derian, C.K.,Damiano, B.P.,Maryanoff, B.E. Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3. Bioorg.Med.Chem.Lett. 2007 17 2863 2868 2VN9 20668654 Crystal Structure of Human Calcium Calmodulin dependent Protein Kinase II delta isoform 1, CAMKD 2008-01-31 2008-02-26 Rellos, P.,Pike, A.C.W.,Niesen, F.H.,Salah, E.,Lee, W.H.,von Delft, F.,Knapp, S. Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation. Plos Biol. 2010 8 426 0 3BQR Crystal structure of human death associated protein kinase 3 (DAPK3) in complex with an imidazo-pyridazine ligand 2007-12-20 2008-02-26 Filippakopoulos, P.,Rellos, P.,Fedorov, O.,Niesen, F.,Pike, A.C.W.,Pilka, E.S.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Knapp, S. Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with an Imidazo-Pyridazine Ligand. To be Published 0 0 0 0 3BYI Crystal structure of human Rho GTPase activating protein 15 (ARHGAP15) 2008-01-16 2008-02-26 Shrestha, L.,Tickle, J.,Elkins, J.,Burgess-Brown, N.,Johansson, C.,Papagrigoriou, E.,Kavanagh, K.,Pike, A.C.W.,Ugochukwu, E.,Uppenberg, J.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Doyle, D. Crystal Structure of Human Rho GTPase Activating Protein 15 (ARHGAP15). To be Published 0 0 0 0 3C5E 19345228 Crystal structure of human acyl-CoA synthetase medium-chain family member 2A (L64P mutation) in complex with ATP 2008-01-31 2008-02-26 Kochan, G.,Pilka, E.S.,von Delft, F.,Oppermann, U.,Yue, W.W. Structural snapshots for the conformation-dependent catalysis by human medium-chain acyl-coenzyme A synthetase ACSM2A. J.Mol.Biol. 2009 388 997 1008 2QQ7 18316192 Crystal structure of drug resistant SRC kinase domain with irreversible inhibitor 2007-07-26 2008-03-11 Michalczyk, A.,Kluter, S.,Rode, H.B.,Simard, J.R.,Grutter, C.,Rabiller, M.,Rauh, D. Structural insights into how irreversible inhibitors can overcome drug resistance in EGFR. Bioorg.Med.Chem. 2008 16 3482 3488 2VPK Crystal structure of the BTB domain of human myoneurin 2008-02-29 2008-03-11 Cooper, C.D.O.,Murray, J.W.,Bullock, A.,Pike, A.C.W.,von Delft, F.,Filippakopoulos, P.,Salah, E.,Edwards, A.,Arrowsmith, C.H.,Bountra, C.,Weigelt, J.,Knapp, S. Crystal Structure of the Btb Domain of Human Myoneurin To be Published 0 0 0 0 3BRW 18309292 Structure of the Rap-RapGAP complex 2007-12-21 2008-03-11 Scrima, A.,Thomas, C.,Deaconescu, D.,Wittinghofer, A. The Rap-RapGAP complex: GTP hydrolysis without catalytic glutamine and arginine residues Embo J. 2008 27 1145 1153 2R91 18186475 Crystal Structure of KD(P)GA from T.tenax 2007-09-12 2008-03-18 Pauluhn, A.,Ahmed, H.,Lorentzen, E.,Buchinger, S.,Schomburg, D.,Siebers, B.,Pohl, E. Crystal structure and stereochemical studies of KD(P)G aldolase from Thermoproteus tenax. Proteins 2008 72 35 43 2R91 18186475 Crystal Structure of KD(P)GA from T.tenax 2007-09-12 2008-03-18 Pauluhn, A.,Ahmed, H.,Lorentzen, E.,Buchinger, S.,Schomburg, D.,Siebers, B.,Pohl, E. Crystal structure and stereochemical studies of KD(P)G aldolase from Thermoproteus tenax. Proteins 2008 72 35 43 2R94 18186475 Crystal Structure of KD(P)GA from T.tenax 2007-09-12 2008-03-18 Pauluhn, A.,Ahmed, H.,Lorentzen, E.,Buchinger, S.,Schomburg, D.,Siebers, B.,Pohl, E. Crystal structure and stereochemical studies of KD(P)G aldolase from Thermoproteus tenax. Proteins 2008 72 35 43 2VN8 Crystal structure of human Reticulon 4 interacting protein 1 in complex with NADPH 2008-01-31 2008-03-18 Pike, A.C.W.,Guo, K.,Elkins, J.,Ugochukwu, E.,Roos, A.K.,Filippakopoulos, P.,von Delft, F.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Bountra, C.,Oppermann, U. Crystal Structure of Human Reticulon 4 Interacting Protein 1 in Complex with Nadph To be Published 0 0 0 0 2VPH Crystal structure of the human protein tyrosine phosphatase, non- receptor type 4, PDZ domain 2008-02-29 2008-03-18 Roos, A.K.,Wang, J.,Burgess-Brown, N.,Elkins, J.M.,Kavanagh, K.,Pike, A.C.W.,Filippakopoulos, P.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,von Delft, F.,Bountra, C.,Knapp, S. Crystal Structure of the Human Protein Tyrosine Phosphatase, Non-Receptor Type 4, Pdz Domain To be Published 0 0 0 0 2VPJ 23349464 Crystal structure of the Kelch domain of human KLHL12 2008-02-29 2008-03-18 Canning, P.,Cooper, C.D.O.,Krojer, T.,Murray, J.W.,Pike, A.C.W.,Chaikuad, A.,Keates, T.,Thangaratnarajah, C.,Hojzan, V.,Marsden, B.D.,Gileadi, O.,Knapp, S.,von Delft, F.,Bullock, A.N. Structural Basis for Cul3 Assembly with the Btb-Kelch Family of E3 Ubiquitin Ligases. J.Biol.Chem. 2013 288 7803 0 3CEK 20383151 Crystal structure of human dual specificity protein kinase (TTK) 2008-02-29 2008-03-18 Kwiatkowski, N.,Jelluma, N.,Filippakopoulos, P.,Soundararajan, M.,Manak, M.S.,Kwon, M.,Choi, H.G.,Sim, T.,Deveraux, Q.L.,Rottmann, S.,Pellman, D.,Shah, J.V.,Kops, G.J.,Knapp, S.,Gray, N.S. Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat.Chem.Biol. 2010 6 359 368 3BH6 18376416 Crystal structure of the RP2-Arl3 complex bound to GppNHp 2007-11-28 2008-03-25 Veltel, S.,Gasper, R.,Eisenacher, E.,Wittinghofer, A. The retinitis pigmentosa 2 gene product is a GTPase-activating protein for Arf-like 3 Nat.Struct.Mol.Biol. 2008 15 373 380 3BH7 18376416 Crystal structure of the RP2-Arl3 complex bound to GDP-AlF4 2007-11-28 2008-03-25 Veltel, S.,Gasper, R.,Eisenacher, E.,Wittinghofer, A. The retinitis pigmentosa 2 gene product is a GTPase-activating protein for Arf-like 3 Nat.Struct.Mol.Biol. 2008 15 373 380 3BW6 18329045 Crystal structure of the longin domain of yeast Ykt6 2008-01-08 2008-04-01 Pylypenko, O.,Schonichen, A.,Ludwig, D.,Ungermann, C.,Goody, R.S.,Rak, A.,Geyer, M. Farnesylation of the SNARE protein Ykt6 increases its stability and helical folding. J.Mol.Biol. 2008 377 1334 1345 2JJD 19167335 Protein Tyrosine Phosphatase, Receptor Type, E isoform 2008-03-31 2008-04-08 Barr, A.J.,Ugochukwu, E.,Lee, W.H.,King, O.N.F.,Filippakopoulos, P.,Alfano, I.,Savitsky, P.,Burgess-Brown, N.A.,Muller, S.,Knapp, S. Large-Scale Structural Analysis of the Classical Human Protein Tyrosine Phosphatome. Cell(Cambridge,Mass.) 2009 136 352 0 2VNU 18374646 Crystal structure of Sc Rrp44 2008-02-07 2008-04-08 Lorentzen, E.,Basquin, J.,Tomecki, R.,Dziembowski, A.,Conti, E. Structure of the Active Subunit of the Yeast Exosome Core, Rrp44: Diverse Modes of Substrate Recruitment in the Rnase II Nuclease Family Mol.Cell 2008 29 717 0 2QCU 18296637 Crystal structure of Glycerol-3-phosphate Dehydrogenase from Escherichia coli 2007-06-19 2008-04-15 Yeh, J.I.,Chinte, U.,Du, S. Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism. Proc.Natl.Acad.Sci.Usa 2008 105 3280 3285 2R45 18296637 Crystal structure of Escherichia coli Glycerol-3-phosphate Dehydrogenase in complex with 2-phospho-d-glyceric acid 2007-08-30 2008-04-15 Yeh, J.I.,Chinte, U.,Du, S. Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism Proc.Natl.Acad.Sci.USA 2008 105 3280 3285 2VRE crystal structure of human peroxisomal delta3,5,delta2,4-dienoyl coa isomerase 2008-03-31 2008-04-15 Yue, W.,Guo, K.,von Delft, F.,Pilka, E.,Murray, J.,Roos, A.,Kochan, G.,Bountra, C.,Arrowsmith, C.,Wikstrom, M.,Edwards, A.,Oppermann, U. Crystal Structure of Human Peroxisomal Delta3,5, Delta2,4-Dienoyl Coa Isomerase (Ech1) To be Published 0 0 0 0 3COS Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn 2008-03-29 2008-04-15 Kavanagh, K.L.,Shafqat, N.,Yue, W.,von Delft, F.,Bishop, S.,Roos, A.,Murray, J.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Oppermann, U. Crystal structure of human class II alcohol dehydrogenase (ADH4) in complex with NAD and Zn. To be Published 0 0 0 0 3CP6 Crystal structure of human farnesyl diphosphate synthase (T201A mutant) complexed with Mg and biphosphonate inhibitor 2008-03-31 2008-04-15 Pilka, E.S.,Dunford, J.E.,Guo, K.,Pike, A.C.W.,von Delft, F.,Barnett, B.L.,Ebetino, F.H.,Arrowsmith, C.H.,Bountra, C.,Edwards, A.M.,Russell, R.G.G.,Oppermann, U. Human farnesyl diphosphate synthase (T201A mutant) complexed with Mg and biphosphonate inhibitor. To be Published 0 0 0 0 2PGN The crystal structure of FAD and ThDP-dependent Cyclohexane-1,2-dione Hydrolase in Complex with Cyclohexane-1,2-dione 2007-04-10 2008-04-22 Fraas, S.,Steinbach, A.K.,Warkentin, E.,Kroneck, P.M.H.,Ermler, U. The crystal structure of FAD and ThDP-dependent Cyclohexane-1,2-dione Hydrolase in Complex with Cyclohexane-1,2-dione To be Published 0 0 0 0 2VRF CRYSTAL STRUCTURE OF THE HUMAN BETA-2-SYNTROPHIN PDZ DOMAIN 2008-03-31 2008-04-22 Sun, Z.,Roos, A.K.,Pike, A.C.W.,Pilka, E.S.,Cooper, C.,Elkins, J.M.,Murray, J.,Arrowsmith, C.H.,Doyle, D.,Edwards, A.,von Delft, F.,Bountra, C.,Oppermann, U. Crystal Structure of the Human Beta-2-Syntrophin Pdz Domain To be Published 0 0 0 0 2R46 18296637 Crystal structure of Escherichia coli Glycerol-3-phosphate Dehydrogenase in complex with 2-phosphopyruvic acid. 2007-08-30 2008-04-29 Yeh, J.I.,Chinte, U.,Du, S. Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism Proc.Natl.Acad.Sci.USA 2008 105 3280 3285 2R4E 18296637 Crystal structure of Escherichia coli Glycerol-3-phosphate Dehydrogenase in complex with DHAP 2007-08-31 2008-04-29 Yeh, J.I.,Chinte, U.,Du, S. Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism. Proc.Natl.Acad.Sci.Usa 2008 105 3280 3285 2VE3 18512957 Retinoic acid bound cyanobacterial CYP120A1 2007-10-15 2008-04-29 Kuhnel, K.,Ke, N.,Cryle, M.J.,Sligar, S.G.,Schuler, M.A.,Schlichting, I. Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1. Biochemistry 2008 47 6552 0 2VE4 18512957 Substrate free cyanobacterial CYP120A1 2007-10-16 2008-04-29 Kuhnel, K.,Ke, N.,Cryle, M.J.,Sligar, S.G.,Schuler, M.A.,Schlichting, I. Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1. Biochemistry 2008 47 6552 0 3CPH 18426803 Crystal structure of Sec4 in complex with Rab-GDI 2008-03-31 2008-05-06 Ignatev, A.,Kravchenko, S.,Rak, A.,Goody, R.S.,Pylypenko, O. A structural model of the GDP dissociation inhibitor rab membrane extraction mechanism. J.Biol.Chem. 2008 283 18377 18384 3CPI 18426803 Crystal structure of yeast Rab-GDI 2008-03-31 2008-05-06 Ignatev, A.,Kravchenko, S.,Rak, A.,Goody, R.S.,Pylypenko, O. A structural model of the GDP dissociation inhibitor rab membrane extraction mechanism. J.Biol.Chem. 2008 283 18377 18384 3CPJ 18426803 Crystal structure of Ypt31 in complex with yeast Rab-GDI 2008-03-31 2008-05-06 Ignatev, A.,Kravchenko, S.,Rak, A.,Goody, R.S.,Pylypenko, O. A structural model of the GDP dissociation inhibitor rab membrane extraction mechanism. J.Biol.Chem. 2008 283 18377 18384 2VOU 18440023 Structure of 2,6-dihydroxypyridine-3-hydroxylase from Arthrobacter nicotinovorans 2008-02-21 2008-05-13 Treiber, N.,Schulz, G.E. Structure of 2,6-Dihydroxypyridine 3-Hydroxylase from a Nicotine-Degrading Pathway. J.Mol.Biol. 2008 379 94 0 3BN0 18471828 The ribosomal protein S16 from Aquifex aeolicus 2007-12-13 2008-05-27 Wallgren, M.,Aden, J.,Pylypenko, O.,Mikaelsson, T.,Johansson, L.B.-A.,Rak, A.,Wolf-Watz, M. Extreme temperature tolerance of a hyperthermophilic protein coupled to residual structure in the unfolded state J.Mol.Biol. 2008 379 845 858 2Q0J 19788310 Structure of Pseudomonas Quinolone Signal Response Protein PqsE 2007-05-22 2008-06-03 Yu, S.,Jensen, V.,Seeliger, J.,Feldmann, I.,Weber, S.,Schleicher, E.,Haussler, S.,Blankenfeldt, W. Structure elucidation and preliminary assessment of hydrolase activity of PqsE, the Pseudomonas quinolone signal (PQS) response protein. Biochemistry 2009 48 10298 10307 3D9I 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9J 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9K 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9L 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9M 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9N 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D9P 18550522 Snapshots of the RNA processing factor SCAF8 bound to different phosphorylated forms of the Carboxy-Terminal Domain of RNA-Polymerase II 2008-05-27 2008-06-10 Becker, R.,Loll, B.,Meinhart, A. Snapshots of the RNA Processing Factor SCAF8 Bound to Different Phosphorylated Forms of the Carboxyl-terminal Domain of RNA Polymerase II. J.Biol.Chem. 2008 283 22659 22669 3D2E 18555782 Crystal structure of a complex of Sse1p and Hsp70, Selenomethionine-labeled crystals 2008-05-08 2008-06-17 Polier, S.,Dragovic, Z.,Hartl, F.U.,Bracher, A. Structural basis for the cooperation of Hsp70 and Hsp110 chaperones in protein folding. Cell(Cambridge,Mass.) 2008 133 1068 1079 3D2F 18555782 Crystal structure of a complex of Sse1p and Hsp70 2008-05-08 2008-06-17 Polier, S.,Dragovic, Z.,Hartl, F.U.,Bracher, A. Structural basis for the cooperation of Hsp70 and Hsp110 chaperones in protein folding. Cell(Cambridge,Mass.) 2008 133 1068 1079 3BNN 18346970 Crystal Structure of the Homo sapiens Mitochondrial Ribosomal Decoding Site 2007-12-14 2008-06-24 Kondo, J.,Westhof, E. The bacterial and mitochondrial ribosomal A-site molecular switches possess different conformational substates Nucleic Acids Res. 2008 36 2654 2666 3BNP 18346970 Crystal Structure of the Homo sapiens Mitochondrial Ribosomal Decoding Site (A1555G Mutant) 2007-12-14 2008-06-24 Kondo, J.,Westhof, E. The bacterial and mitochondrial ribosomal A-site molecular switches possess different conformational substates Nucleic Acids Res. 2008 36 2654 2666 3CP8 18565343 Crystal structure of GidA from Chlorobium tepidum 2008-03-31 2008-06-24 Meyer, S.,Scrima, A.,Versees, W.,Wittinghofer, A. Crystal structures of the conserved tRNA-modifying enzyme GidA: implications for its interaction with MnmE and substrate J.Mol.Biol. 2008 380 532 547 3CH5 18611384 The crystal structure of the RanGDP-Nup153ZnF2 complex 2008-03-07 2008-07-01 Schrader, N.,Koerner, C.,Koessmeier, K.,Bangert, J.A.,Wittinghofer, A.,Stoll, R.,Vetter, I.R. The Crystal Structure of the Ran-Nup153ZnF2 Complex: a General Ran Docking Site at the Nuclear Pore Complex Structure 2008 16 1116 1125 3CWO 18632584 A beta/alpha-barrel built by the combination of fragments from different folds 2008-04-22 2008-07-08 Bharat, T.A.,Eisenbeis, S.,Zeth, K.,Hocker, B. A beta alpha-barrel built by the combination of fragments from different folds. Proc.Natl.Acad.Sci.Usa 2008 105 9942 9947 2VSV Crystal structure of the PDZ domain of human rhophilin-2 2008-04-29 2008-07-15 Pike, A.C.W.,Kochan, G.,Sun, Z.,Shafqat, N.,Pilka, E.S.,Roos, A.,Elkins, J.,Burgess-Brown, N.,Murray, J.W.,von Delft, F.,Wikstrom, M.,Edwards, A.,Arrowsmith, C.H.,Bountra, C.,Oppermann, U. Crystal Structure of the Pdz Domain of Human Rhophilin-2 To be Published 0 0 0 0 3CXW 22136433 Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a beta carboline ligand I 2008-04-25 2008-07-15 Huber, K.,Brault, L.,Fedorov, O.,Gasser, C.,Filippakopoulos, P.,Bullock, A.N.,Fabbro, D.,Trappe, J.,Schwaller, J.,Knapp, S.,Bracher, F. 7,8-Dichloro-1-oxo-beta-carbolines as a Versatile Scaffold for the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes J.Med.Chem. 2012 55 403 413 3DA2 X-ray structure of human carbonic anhydrase 13 in complex with inhibitor 2008-05-28 2008-07-15 Pilka, E.S.,Picaud, S.S.,Yue, W.W.,King, O.N.F.,Bray, J.E.,Filippakopoulos, P.,Roos, A.K.,Pike, A.C.W.,von Delft, F.,Arrowsmith, C.H.,Wikstrom, M.,Edwards, A.M.,Bountra, C.,Oppermann, U. X-ray structure of human carbonic anhydrase 13 in complex with inhibitor. To be Published 0 0 0 0 2JJK 18650089 FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR 2008-04-09 2008-07-22 Hebeisen, P.,Kuhn, B.,Kohler, P.,Gubler, M.,Huber, W.,Kitas, E.,Schott, B.,Benz, J.,Joseph, C.,Ruf, A. Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites. Bioorg.Med.Chem.Lett. 2008 18 4708 0 2VT5 18650089 FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE -1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH A DUAL BINDING AMP SITE INHIBITOR 2008-05-09 2008-07-22 Hebeisen, P.,Kuhn, B.,Kohler, P.,Gubler, M.,Huber, W.,Kitas, E.,Schott, B.,Benz, J.,Joseph, C.,Ruf, A. Allosteric Fbpase Inhibitors Gain 10(5) Times in Potency When Simultaneously Binding Two Neighboring AMP Sites. Bioorg.Med.Chem.Lett. 2008 18 4708 0 3C72 18399557 Engineered RabGGTase in complex with a peptidomimetic inhibitor 2008-02-06 2008-07-22 Guo, Z.,Wu, Y.W.,Tan, K.T.,Bon, R.S.,Guiu-Rozas, E.,Delon, C.,Nguyen, T.U.,Wetzel, S.,Arndt, S.,Goody, R.S.,Blankenfeldt, W.,Alexandrov, K.,Waldmann, H. Development of selective RabGGTase inhibitors and crystal structure of a RabGGTase-inhibitor complex. Angew.Chem.Int.Ed.Engl. 2008 47 3747 3750 3CLJ 18660819 Structure of the RNA polymerase II CTD-interacting domain of Nrd1 2008-03-19 2008-07-29 Vasiljeva, L.,Kim, M.,Mutschler, H.,Buratowski, S.,Meinhart, A. The Nrd1-Nab3-Sen1 termination complex interacts with the Ser5-phosphorylated RNA polymerase II C-terminal domain. Nat.Struct.Mol.Biol. 2008 15 795 804 3DA4 18640984 Crystal Structure of Colicin M, a Novel Phosphatase Specifically Imported by Escherichia Coli 2008-05-28 2008-07-29 Zeth, K.,Romer, C.,Patzer, S.I.,Braun, V. Crystal structure of colicin M, a novel phosphatase specifically imported by Escherichia coli J.Biol.Chem. 2008 283 25324 25331 2VCK 18662988 Structure of Phycoerythrobilin Synthase PebS from the Cyanophage P-SSM2 in Complex with the bound Substrate Biliverdin IXa 2007-09-25 2008-08-05 Dammeyer, T.,Hofmann, E.,Frankenberg-Dinkel, N. Phycoerythrobilin Synthase (Pebs) of a Marine Virus: Crystal Structures of the Biliverdin Complex and the Substrate-Free Form. J.Biol.Chem. 2008 283 27547 0 2VCL 18662988 Structure of Phycoerythrobilin Synthase PebS from the Cyanophage P-SSM2 in the substrate free form 2007-09-25 2008-08-05 Dammeyer, T.,Hofmann, E.,Frankenberg-Dinkel, N. Phycoerythrobilin Synthase (Pebs) of a Marine Virus: Crystal Structures of the Biliverdin Complex and the Substrate-Free Form. J.Biol.Chem. 2008 283 27547 0 2VZ5 Structure of the PDZ domain of Tax1 (human T-cell leukemia virus type I) binding protein 3 2008-07-30 2008-08-12 Murray, J.W.,Shafqat, N.,Yue, W.,Pilka, E.,Johannsson, C.,Salah, E.,Cooper, C.,Elkins, J.M.,Pike, A.C.,Roos, A.,Filippakopoulos, P.,von Delft, F.,Wickstroem, M.,Bountra, C.,Edwards, A.M.,Arrowsmith, C.H.,Oppermann, U. The Structure of the Pdz Domain of Tax1BP To be Published 0 0 0 0 3CYN The structure of human GPX8 2008-04-25 2008-08-12 Kavanagh, K.L.,Johansson, C.,Yue, W.W.,Kochan, G.,Oppermann, U. The structure of human GPX8 To be Published 0 0 0 0 3DLX Crystal structure of human 3-oxoacid CoA transferase 1 2008-06-30 2008-08-12 Kavanagh, K.L.,Shafqat, N.,Yue, W.W.,Picaud, S.,Murray, J.W.,Maclean, E.M.,von Delft, F.,Roos, A.K.,Arrowsmith, C.H.,Wikstrom, M.,Edwards, A.M.,Bountra, C.,Oppermann, U. Crystal structure of human 3-oxoacid CoA transferase 1. To be Published 0 0 0 0 3DPT 18650931 COR domain of Rab family protein (Roco) 2008-07-09 2008-08-12 Gotthardt, K.,Weyand, M.,Kortholt, A.,Van Haastert, P.J.,Wittinghofer, A. Structure of the Roc-COR domain tandem of C. tepidum, a prokaryotic homologue of the human LRRK2 Parkinson kinase Embo J. 2008 27 2239 2249 3DPU 18650931 RocCOR domain tandem of Rab family protein (Roco) 2008-07-09 2008-08-12 Gotthardt, K.,Weyand, M.,Kortholt, A.,Van Haastert, P.J.,Wittinghofer, A. Structure of the Roc-COR domain tandem of C. tepidum, a prokaryotic homologue of the human LRRK2 Parkinson kinase Embo J. 2008 27 2239 2249 3E04 Crystal structure of human fumarate hydratase 2008-07-30 2008-08-12 Kavanagh, K.L.,Picaud, S.,Pilka, E.S.,Yue, W.W.,Roos, A.K.,Filippakopoulos, P.,von Delft, F.,Arrowsmith, C.H.,Wikstrom, M.,Edwards, A.M.,Bountra, C.,Oppermann, U.,Structural Genomics Consortium (SGC) Crystal structure of human fumarate hydratase TO BE PUBLISHED 0 0 0 0 2VPN 18702523 High-resolution structure of the periplasmic ectoine-binding protein from TeaABC TRAP-transporter of Halomonas elongata 2008-03-03 2008-08-26 Kuhlmann, S.I.,Terwisscha Van Scheltinga, A.C.,Bienert, R.,Kunte, H.J.,Ziegler, C. 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata. Biochemistry 2008 47 9475 0 2VPO 18702523 High resolution structure of the periplasmic binding protein TeaA from TeaABC TRAP transporter of Halomonas elongata in complex with hydroxyectoine 2008-03-03 2008-08-26 Kuhlmann, S.I.,Terwisscha Van Scheltinga, A.C.,Bienert, R.,Kunte, H.J.,Ziegler, C. 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata. Biochemistry 2008 47 9475 0 2VZ6 20668654 Structure of human calcium calmodulin dependent protein kinase type II alpha (CAMK2A) in complex with Indirubin E804 2008-07-30 2008-08-26 Rellos, P.,Pike, A.C.W.,Niesen, F.H.,Salah, E.,Lee, W.H.,von Delft, F.,Knapp, S. Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation. Plos Biol. 2010 8 426 0 3DA3 18640984 Crystal Structure of Colicin M, A Novel Phosphatase Specifically Imported by Escherichia Coli 2008-05-28 2008-09-02 Zeth, K.,Romer, C.,Patzer, S.I.,Braun, V. Crystal structure of colicin M, a novel phosphatase specifically imported by Escherichia coli J.Biol.Chem. 2008 283 25324 25331 3DAB 18677113 Structure of the human Mdmx protein bound to the p53 tumor suppressor transactivation domain 2008-05-29 2008-09-02 Popowicz, G.M.,Czarna, A.,Holak, T.A. Structure of the human Mdmx protein bound to the p53 tumor suppressor transactivation domain. Cell Cycle 2008 7 2441 2443 3DAC 18677113 Structure of the human Mdmx protein bound to the p53 tumor suppressor transactivation domain 2008-05-29 2008-09-02 Popowicz, G.M.,Czarna, A.,Holak, T.A. Structure of the human Mdmx protein bound to the p53 tumor suppressor transactivation domain. Cell Cycle 2008 7 2441 2443 2JKU 20443544 Crystal structure of the N-terminal region of the biotin acceptor domain of human propionyl-CoA carboxylase 2008-08-30 2008-09-09 Healy, S.,McDonald, M.K.,Wu, X.,Yue, W.W.,Kochan, G.,Oppermann, U.,Gravel, R.A. Structural impact of human and Escherichia coli biotin carboxyl carrier proteins on biotin attachment. Biochemistry 2010 49 4687 4694 3DSS 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG) 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 3DST 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with geranylgeranyl pyrophosphate 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 3DSU 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with farnesyl pyrophosphate 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 3DSV 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with mono-prenylated peptide Ser-Cys-Ser-Cys(GG) derivated from Rab7 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 3DSW 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with mono-prenylated peptide Ser-Cys(GG)-Ser-Cys derivated from Rab7 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 3DSX 18756270 Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with di-prenylated peptide Ser-Cys(GG)-Ser-Cys(GG) derivated from Rab7 2008-07-14 2008-09-09 Guo, Z.,Wu, Y.-W.,Das, D.,Delon, C.,Cramer, J.,Yu, S.,Thuns, S.,Lupilova, N.,Waldmann, H.,Brunsveld, L.,Goody, R.S.,Alexandrov, K.,Blankenfeldt, W. Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation Embo J. 2008 27 2444 2456 2VUW 19918057 Structure of human haspin kinase domain 2008-05-30 2008-09-16 Eswaran, J.,Patnaik, D.,Filippakopoulos, P.,Wang, F.,Stein, R.L.,Murray, J.W.,Higgins, J.M.G.,Knapp, S. Structure and Functional Characterization of the Atypical Human Kinase Haspin. Proc.Natl.Acad.Sci.USA 2009 106 20198 0 2VWR Crystal structure of the second pdz domain of numb-binding protein 2 2008-06-26 2008-09-16 Roos, A.K.,Guo, K.,Burgess-Brown, N.,Yue, W.W.,Elkins, J.M.,Pike, A.C.W.,Filippakopoulos, P.,Arrowsmith, C.H.,Wikstom, M.,Edwards, A.,von Delft, F.,Bountra, C.,Doyle, D.,Oppermann, U. Crystal Structure of the Second Pdz Domain of the Human Numb-Binding Protein 2 To be Published 0 0 0 0 2VX3 23665168 Crystal structure of the human dual specificity tyrosine- phosphorylation-regulated kinase 1A 2008-06-30 2008-09-16 Soundararajan, M.,Roos, A.K.,Savitsky, P.,Filippakopoulos, P.,Kettenbach, A.N.,Olsen, J.V.,Gerber, S.A.,Eswaran, J.,Knapp, S.,Elkins, J.M. Structures of Down Syndrome Kinases, Dyrks, Reveal Mechanisms of Kinase Activation and Substrate Recognition. Structure 2013 21 986 0 3DAD 18786395 Crystal structure of the N-terminal regulatory domains of the formin FHOD1 2008-05-29 2008-09-16 Schulte, A.,Stolp, B.,Schonichen, A.,Pylypenko, O.,Rak, A.,Fackler, O.T.,Geyer, M. The Human Formin FHOD1 Contains a Bipartite Structure of FH3 and GTPase-Binding Domains Required for Activation. Structure 2008 16 1313 1323 3EDG Crystal structure of bone morphogenetic protein 1 protease domain 2008-09-03 2008-09-16 Mac Sweeney, A.,Parrado, S.G.,Vinzenz, D.,Bernardi, A.,Hein, A.,Bodendorf, U.,Erbel, P.,Logel, C.,Gerhartz, B. Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases To be Published 0 0 0 0 3EDH Crystal structure of bone morphogenetic protein 1 protease domain in complex with partially bound DMSO 2008-09-03 2008-09-16 Mac Sweeney, A.,Parrado, S.G.,Vinzenz, D.,Bernardi, A.,Hein, A.,Bodendorf, U.,Erbel, P.,Logel, C.,Gerhartz, B. Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases To be Published 0 0 0 0 3EDI Crystal structure of tolloid-like protease 1 (TLL-1) protease domain 2008-09-03 2008-09-16 Mac Sweeney, A.,Parrado, S.G.,Vinzenz, D.,Bernardi, A.,Hein, A.,Bodendorf, U.,Erbel, P.,Logel, C.,Gerhartz, B. Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases To be Published 0 0 0 0 2VKF 20408700 COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS 2007-12-19 2008-09-30 Grininger, M.,Noell, G.,Trawoeger, S.,Sinner, E.,Oesterhelt, D. Electrochemical Switching of the Flavoprotein Dodecin at Gold Surfaces Modified by Flavin-DNA Hybrid Linkers Biointerphases 2008 3 51 0 2W01 18840690 Crystal structure of the guanylyl cyclase Cya2 2008-08-08 2008-09-30 Rauch, A.,Leipelt, M.,Russwurm, M.,Steegborn, C. Crystal Structure of the Guanylyl Cyclase Cya2. Proc.Natl.Acad.Sci.USA 2008 105 15720 0 2W0I Structure Of C-Terminal Actin Depolymerizing Factor Homology (Adf-H) Domain Of Human Twinfilin-2 2008-08-18 2008-09-30 Elkins, J.M.,Pike, A.C.W.,Salah, E.,Savitsky, P.,Murray, J.W.,Roos, A.,von Delft, F.,Edwards, A.,Arrowsmith, C.H.,Wikstrom, M.,Bountra, C.,Knapp, S. Structure of C-Terminal Actin Depolymerizing Factor Homology (Adf-H) Domain of Human Twinfilin- 2 To be Published 0 0 0 0 3EHB 18930738 A D-Pathway Mutation Decouples the Paracoccus Denitrificans Cytochrome c Oxidase by Altering the side chain orientation of a distant, conserved Glutamate 2008-09-12 2008-09-30 Durr, K.L.,Koepke, J.,Hellwig, P.,Muller, H.,Angerer, H.,Peng, G.,Olkhova, E.,Richter, O.-M.H.,Ludwig, B.,Michel, H. A d-pathway mutation decouples the paracoccusdenitrificans cytochrome C oxidase by altering the side-chain orientation of a distant conserved glutamate J.Mol.Biol. 2008 384 865 877 3EJB 18838690 Crystal Structure of P450BioI in complex with tetradecanoic acid ligated Acyl Carrier Protein 2008-09-18 2008-10-07 Cryle, M.J.,Schlichting, I. Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex. Proc.Natl.Acad.Sci.Usa 2008 105 15696 15701 3EJD 18838690 Crystal Structure of P450BioI in complex with hexadec-9Z-enoic acid ligated Acyl Carrier Protein 2008-09-18 2008-10-07 Cryle, M.J.,Schlichting, I. Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex. Proc.Natl.Acad.Sci.Usa 2008 105 15696 15701 3EJE 18838690 Crystal Structure of P450BioI in complex with octadec-9Z-enoic acid ligated Acyl Carrier Protein 2008-09-18 2008-10-07 Cryle, M.J.,Schlichting, I. Structural insights from a P450 Carrier Protein complex reveal how specificity is achieved in the P450(BioI) ACP complex. Proc.Natl.Acad.Sci.Usa 2008 105 15696 15701 2VX2 Crystal structure of human enoyl Coenzyme A hydratase domain- containing protein 3 (ECHDC3) 2008-06-30 2008-10-14 Yue, W.W.,Guo, K.,Kochan, G.,Pilka, E.,Murray, J.W.,Salah, E.,Cocking, R.,Sun, Z.,Roos, A.K.,Pike, A.C.W.,Filippakopoulos, P.,Arrowsmith, C.,Wikstrom, M.,Edwards, A.,Bountra, C.,Oppermann, U. Crystal Structure of Human Enoyl Coenzyme a Hydratase Domain-Containing Protein 3 (Echdc3) To be Published 0 0 0 0 3EG5 18829452 Crystal structure of MDIA1-TSH GBD-FH3 in complex with CDC42-GMPPNP 2008-09-10 2008-10-14 Lammers, M.,Meyer, S.,Kuhlmann, D.,Wittinghofer, A. Specificity of Interactions between mDia Isoforms and Rho Proteins J.Biol.Chem. 2008 283 35236 35246 3CVU 18956392 Drosophila melanogaster (6-4) photolyase bound to ds DNA with a T-T (6-4) photolesion 2008-04-20 2008-11-04 Maul, M.J.,Barends, T.R.,Glas, A.F.,Cryle, M.J.,Domratcheva, T.,Schneider, S.,Schlichting, I.,Carell, T. Crystal structure and mechanism of a DNA (6-4) photolyase. Angew.Chem.Int.Ed.Engl. 2008 47 10076 10080 3CVY 18956392 Drosophila melanogaster (6-4) photolyase bound to repaired ds DNA 2008-04-20 2008-11-04 Maul, M.J.,Barends, T.R.,Glas, A.F.,Cryle, M.J.,Domratcheva, T.,Schneider, S.,Schlichting, I.,Carell, T. Crystal structure and mechanism of a DNA (6-4) photolyase. Angew.Chem.Int.Ed.Engl. 2008 47 10076 10080 2VS7 18974222 The crystal structure of I-DmoI in complex with DNA and Ca 2008-04-21 2008-11-11 Marcaida, M.J.,Prieto, J.,Redondo, P.,Nadra, A.D.,Alibes, A.,Serrano, L.,Grizot, S.,Duchateau, P.,Paques, F.,Blanco, F.J.,Montoya, G. Crystal Structure of I-Dmoi in Complex with its Target DNA Provides New Insights Into Meganuclease Engineering. Proc.Natl.Acad.Sci.USA 2008 105 16888 0 2VS8 18974222 The crystal structure of I-DmoI in complex with DNA and Mn 2008-04-21 2008-11-11 Marcaida, M.J.,Prieto, J.,Redondo, P.,Nadra, A.D.,Alibes, A.,Serrano, L.,Grizot, S.,Duchateau, P.,Paques, F.,Blanco, F.J.,Montoya, G. Crystal Structure of I-Dmoi in Complex with its Target DNA Provides New Insights Into Meganuclease Engineering. Proc.Natl.Acad.Sci.USA 2008 105 16888 0 2W1R 18996130 Crystal Structure of the C-terminal Domain of B. subtilis SpoVT 2008-10-20 2008-11-18 Asen, I.,Djuranovic, S.,Lupas, A.N.,Zeth, K. Crystal Structure of Spovt, the Final Modulator of Gene Expression During Spore Development in Bacillus Subtilis J.Mol.Biol. 2009 386 962 0 2W1T 18996130 Crystal Structure of B. subtilis SpoVT 2008-10-20 2008-11-18 Asen, I.,Djuranovic, S.,Lupas, A.N.,Zeth, K. Crystal Structure of Spovt, the Final Modulator of Gene Expression During Spore Development in Bacillus Subtilis J.Mol.Biol. 2009 386 962 0 3C7E 18980579 Crystal structure of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase from Bacillus subtilis. 2008-02-07 2008-11-18 Vandermarliere, E.,Bourgois, T.M.,Winn, M.D.,van Campenhout, S.,Volckaert, G.,Delcour, J.A.,Strelkov, S.V.,Rabijns, A.,Courtin, C.M. Structural analysis of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase in complex with xylotetraose reveals a different binding mechanism compared with other members of the same family. Biochem.J. 2009 418 39 47 3C7H 18980579 Crystal structure of glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase from Bacillus subtilis in complex with AXOS-4-0.5. 2008-02-07 2008-11-18 Vandermarliere, E.,Bourgois, T.M.,Winn, M.D.,van Campenhout, S.,Volckaert, G.,Delcour, J.A.,Strelkov, S.V.,Rabijns, A.,Courtin, C.M. Structural analysis of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase in complex with xylotetraose reveals a different binding mechanism compared with other members of the same family. Biochem.J. 2009 418 39 47 3C7O 18980579 Crystal structure of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase from Bacillus subtilis in complex with cellotetraose. 2008-02-08 2008-11-18 Vandermarliere, E.,Bourgois, T.M.,Winn, M.D.,van Campenhout, S.,Volckaert, G.,Delcour, J.A.,Strelkov, S.V.,Rabijns, A.,Courtin, C.M. Structural analysis of a glycoside hydrolase family 43 arabinoxylan arabinofuranohydrolase in complex with xylotetraose reveals a different binding mechanism compared with other members of the same family. Biochem.J. 2009 418 39 47 3ELQ 19036922 Crystal structure of a bacterial arylsulfate sulfotransferase 2008-09-23 2008-11-18 Malojcic, G.,Owen, R.L.,Grimshaw, J.P.,Brozzo, M.S.,Dreher-Teo, H.,Glockshuber, R. A structural and biochemical basis for PAPS-independent sulfuryl transfer by aryl sulfotransferase from uropathogenic Escherichia coli. Proc.Natl.Acad.Sci.USA 2008 105 19217 19222 3F52 19019826 Crystal structure of the clp gene regulator ClgR from C. glutamicum 2008-11-03 2008-11-18 Russo, S.,Schweitzer, J.E.,Polen, T.,Bott, M.,Pohl, E. Crystal structure of the caseinolytic protease gene regulator, a transcriptional activator in actinomycetes J.Biol.Chem. 2009 284 5208 5216 3F52 19019826 Crystal structure of the clp gene regulator ClgR from C. glutamicum 2008-11-03 2008-11-18 Russo, S.,Schweitzer, J.E.,Polen, T.,Bott, M.,Pohl, E. Crystal structure of the caseinolytic protease gene regulator, a transcriptional activator in actinomycetes J.Biol.Chem. 2009 284 5208 5216 3EE6 19038966 Crystal Structure Analysis of Tripeptidyl peptidase -I 2008-09-04 2008-11-25 Pal, A.,Kraetzner, R.,Gruene, T.,Grapp, M.,Schreiber, K.,Gronborg, M.,Urlaub, H.,Becker, S.,Asif, A.R.,Gartner, J.,Sheldrick, G.M.,Steinfeld, R. Structure of tripeptidyl-peptidase I provides insight into the molecular basis of late infantile neuronal ceroid lipofuscinosis J.Biol.Chem. 2009 284 3976 3984 3F3S The Crystal Structure of Human Lambda-Crystallin, CRYL1 2008-10-31 2008-11-25 Ugochukwu, E.,Johansson, C.,Yue, W.W.,Kochan, G.,Pilka, E.,Kramm, A.,Pike, A.C.W.,Filippakopoulos, P.,von Delft, F.,Oppermann, U. The Crystal Structure of Human Lambda-Crystallin, CRYL1 To be Published 0 0 0 0 3F2N Crystal Structure of Human Haspin with an Imidazo-pyridazine ligand 2008-10-30 2008-12-02 Filippakopoulos, P.,Eswaran, J.,Keates, T.,Burgess-Brown, N.,Fedorov, O.,Yue, W.W.,Murray, J.W.,Pike, A.C.W.,Von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Knapp, S. Crystal Structure of Human Haspin with an Imidazo-pyridazine ligand To be Published 0 0 0 0 2W4F CRYSTAL STRUCTURE OF THE FIRST PDZ DOMAIN OF HUMAN SCRIB1 2008-11-25 2008-12-09 Hozjan, V.,Pilka, E.S.,Roos, A.K.,W Yue, W.,Phillips, C.,Bray, J.,Cooper, C.,Salah, E.,Elkins, J.M.,Muniz, J.R.C.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,von Delft, F.,Bountra, C.,Doyle, D.A.,Oppermann, U. Crystal Structure of the First Pdz Domain of Human Scrib1 To be Published 0 0 0 0 3DAF 18653896 The crystal structure of [Fe]-hydrogenase holoenzyme (HMD) from METHANOCALDOCOCCUS JANNASCHII cocrystallized with cyanide 2008-05-29 2008-12-09 Shima, S.,Pilak, O.,Vogt, S.,Schick, M.,Stagni, M.S.,Meyer-Klaucke, W.,Warkentin, E.,Thauer, R.K.,Ermler, U. The crystal structure of [Fe]-hydrogenase reveals the geometry of the active site. Science 2008 321 572 575 3DAG 18653896 The crystal structure of [Fe]-hydrogenase holoenzyme (HMD) from METHANOCALDOCOCCUS JANNASCHII 2008-05-29 2008-12-09 Shima, S.,Pilak, O.,Vogt, S.,Schick, M.,Stagni, M.S.,Meyer-Klaucke, W.,Warkentin, E.,Thauer, R.K.,Ermler, U. The crystal structure of [Fe]-hydrogenase reveals the geometry of the active site. Science 2008 321 572 575 3F2O 20561531 Crystal Structure of human splA/ryanodine receptor domain and SOCS box containing 1 (SPSB1) in complex with a 20-residue VASA peptide 2008-10-30 2008-12-09 Filippakopoulos, P.,Low, A.,Sharpe, T.D.,Uppenberg, J.,Yao, S.,Kuang, Z.,Savitsky, P.,Lewis, R.S.,Nicholson, S.E.,Norton, R.S.,Bullock, A.N. Structural basis for Par-4 recognition by the SPRY domain- and SOCS box-containing proteins SPSB1, SPSB2, and SPSB4. J.Mol.Biol. 2010 401 389 402 3FDO 19305137 Structure of human MDMX in complex with high affinity peptide 2008-11-26 2008-12-16 Czarna, A.,Popowicz, G.M.,Pecak, A.,Wolf, S.,Dubin, G.,Holak, T.A. High affinity interaction of the p53 peptide-analogue with human Mdm2 and Mdmx. Cell Cycle 2009 8 1176 1184 3FE4 22366092 Crystal Structure of Human Carbonic Anhydrase vi 2008-11-27 2008-12-16 Pilka, E.S.,Kochan, G.,Oppermann, U.,Yue, W.W. Crystal structure of the secretory isozyme of mammalian carbonic anhydrases CA VI: implications for biological assembly and inhibitor development Biochem.Biophys.Res.Commun. 2012 419 485 489 2W2C 20668654 STRUCTURE OF THE TETRADECAMERIC OLIGOMERISATION DOMAIN OF CALCIUM- CALMODULIN DEPENDENT PROTEIN KINASE II DELTA 2008-10-28 2008-12-23 Rellos, P.,Pike, A.C.W.,Niesen, F.H.,Salah, E.,Lee, W.H.,von Delft, F.,Knapp, S. Structure of the Camkiidelta/Calmodulin Complex Reveals the Molecular Mechanism of Camkii Kinase Activation. Plos Biol. 2010 8 426 0 2W4M The Crystal Structure of human N-acetylneuraminic acid phosphatase, NANP 2008-11-28 2008-12-23 Ugochukwu, E.,Cocking, R.,Yue, W.W.,Pike, A.C.W.,Roos, A.,Muniz, J.R.C.,von Delft, F.,Bountra, C.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Oppermann, U. The Crystal Structure of Human N-Acetylneuraminic Acid Phosphatase, Nanp To be Published 0 0 0 0 2W3N 19071134 Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans 2008-11-13 2008-12-30 Schlicker, C.,Hall, R.A.,Vullo, D.,Middelhaufe, S.,Gertz, M.,Supuran, C.T.,Muhlschlegel, F.A.,Steegborn, C. Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans. J. Mol. Biol. 2009 385 1207 1220 2W3Q 19071134 Structure and inhibition of the CO2-sensing carbonic anhydrase Can2 from the pathogenic fungus Cryptococcus neoformans 2008-11-14 2008-12-30 Schlicker, C.,Hall, R.A.,Vullo, D.,Middelhaufe, S.,Gertz, M.,Supuran, C.T.,Muehlschlegel, F.A.,Steegborn, C. Structure and Inhibition of the Co(2)-Sensing Carbonic Anhydrase Can2 from the Pathogenic Fungus Cryptococcus Neoformans. J.Mol.Biol. 2009 385 1207 0 3B4O 19053436 Crystal structure of phenazine biosynthesis protein PhzA/B from Burkholderia cepacia R18194, apo form 2007-10-24 2008-12-30 Ahuja, E.G.,Janning, P.,Mentel, M.,Graebsch, A.,Breinbauer, R.,Hiller, W.,Costisella, B.,Thomashow, L.S.,Mavrodi, D.V.,Blankenfeldt, W. PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis. J.Am.Chem.Soc. 2008 130 17053 17061 3B4P 19053436 Crystal structure of phenazine biosynthesis protein PhzA/B from Burkholderia cepacia R18194, complex with 2-(cyclohexylamino)benzoic acid 2007-10-24 2008-12-30 Ahuja, E.G.,Janning, P.,Mentel, M.,Graebsch, A.,Breinbauer, R.,Hiller, W.,Costisella, B.,Thomashow, L.S.,Mavrodi, D.V.,Blankenfeldt, W. PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis. J.Am.Chem.Soc. 2008 130 17053 17061 3CNM 19053436 Crystal Structure of Phenazine Biosynthesis Protein PhzA/B from Burkholderia cepacia R18194, DHHA complex 2008-03-26 2008-12-30 Ahuja, E.G.,Janning, P.,Mentel, M.,Graebsch, A.,Breinbauer, R.,Hiller, W.,Costisella, B.,Thomashow, L.S.,Mavrodi, D.V.,Blankenfeldt, W. PhzA/B catalyzes the formation of the tricycle in phenazine biosynthesis. J.Am.Chem.Soc. 2008 130 17053 17061 3DNF 19035630 Structure of (E)-4-Hydroxy-3-methyl-but-2-enyl Diphosphate Reductase, the Terminal Enzyme of the Non-Mevalonate Pathway 2008-07-02 2008-12-30 Rekittke, I.,Wiesner, J.,Demmer, U.,Warkentin, E.,Xu, W.,Troschke, K.,Hintz, M.,No, J.H.,Duin, E.C.,Oldfield, E.,Jomaa, H.,Ermler, U. Structure of (E)-4-Hydroxy-3-methyl-but-2-enyl Diphosphate Reductase, the Terminal Enzyme of the Non-Mevalonate Pathway. J.Am.Chem.Soc. 2008 0 0 0 3DZL 19053436 Crystal structure of PhzA/B from Burkholderia cepacia R18194 in complex with (R)-3-oxocyclohexanecarboxylic acid 2008-07-30 2008-12-30 Ahuja, E.G.,Janning, P.,Mentel, M.,Graebsch, A.,Breinbauer, R.,Hiller, W.,Costisella, B.,Thomashow, L.S.,Mavrodi, D.V.,Blankenfeldt, W. PhzA/B Catalyzes the Formation of the Tricycle in Phenazine Biosynthesis. J.Am.Chem.Soc. 2008 130 17053 17061 3EX9 19053436 Crystal structure of PhzA/B from Burkholderia cepacia R18194 crystallized in C2221 2008-10-16 2008-12-30 Ahuja, E.G.,Janning, P.,Mentel, M.,Graebsch, A.,Breinbauer, R.,Hiller, W.,Costisella, B.,Thomashow, L.S.,Mavrodi, D.V.,Blankenfeldt, W. PhzA/B Catalyzes the Formation of the Tricycle in Phenazine Biosynthesis. J.Am.Chem.Soc. 2008 130 17053 17061 3FME Crystal Structure of Human Mitogen-Activated Protein Kinase Kinase 6 (MEK6) Activated Mutant (S207D, T211D) 2008-12-21 2009-01-06 Filippakopoulos, P.,Barr, A.,Pike, A.C.W.,Berridge, G.,Elkins, J.,Fedorov, O.,Keates, T.,Savitsky, P.,Soundararajan, M.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Knapp, S. Crystal Structure of Human Mitogen-Activated Protein Kinase Kinase 6 (MEK6) Activated Mutant (S207D, T211D) To be Published 0 0 0 0 2JKH 19101972 Factor Xa - cation inhibitor complex 2008-08-28 2009-01-13 Salonen, L.M.,Bucher, C.,Banner, D.W.,Haap, W.,Mary, J.L.,Benz, J.,Kuster, O.,Seiler, P.,Schweizer, W.B.,Diederich, F. Cation-Pi Interactions at the Active Site of Factor Xa: Dramatic Enhancement Upon Stepwise N-Alkylation of Ammonium Ions. Angew.Chem.Int.Ed.Engl. 2009 48 811 0 3D3B 19111659 Structural and functional analysis of the E. coli NusB-S10 transcription antitermination complex. 2008-05-09 2009-01-13 Luo, X.,Hsiao, H.H.,Bubunenko, M.,Weber, G.,Court, D.L.,Gottesman, M.E.,Urlaub, H.,Wahl, M.C. Structural and functional analysis of the E. coli NusB-S10 transcription antitermination complex. Mol.Cell 2008 32 791 802 3D3C 19111659 Structural and functional analysis of the E. coli NusB-S10 transcription antitermination complex. 2008-05-09 2009-01-13 Luo, X.,Hsiao, H.H.,Bubunenko, M.,Weber, G.,Court, D.L.,Gottesman, M.E.,Urlaub, H.,Wahl, M.C. Structural and functional analysis of the E. coli NusB-S10 transcription antitermination complex. Mol.Cell 2008 32 791 802 2W2I 21914792 Crystal structure of the human 2-oxoglutarate oxygenase LOC390245 2008-10-31 2009-01-20 Hillringhaus, L.,Yue, W.W.,Rose, N.R.,Ng, S.S.,Gileadi, C.,Loenarz, C.,Bello, S.H.,Bray, J.E.,Schofield, C.J.,Oppermann, U. Structural and Evolutionary Basis for the Dual Substrate Selectivity of Human Kdm4 Histone Demethylase Family. J.Biol.Chem. 2011 286 41616 0 2W4O Crystal structure of Human CAMK4 in complex with 4-Amino(sulfamoyl- phenylamino)-triazole-carbothioic acid (2,6-difluoro-phenyl)-amide) 2008-11-28 2009-01-20 Muniz, J.R.C.,Rellos, P.,Gileadi, O.,Fedorov, O.,Filippakopoulos, P.,Salah, E.,Pike, A.,Phillips, C.,Niesen, F.,Shrestha, L.,Burgess-Brown, N.,Bullock, A.,Berridge, G.,von Delft, F.,Edwards, A.M.,Bountra, C.,Arrowsmith, C.H.,Weigelt, J.,Knapp, S. Crystal Structure of Human Camk4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) To be Published 0 0 0 0 3ED8 19007309 Application of the superfolder YFP bimolecular fluorescence complementation for studying protein-protein interactions in vitro 2008-09-02 2009-01-20 Ottmann, C.,Weyand, M.,Wolf, A.,Kuhlmann, J.,Ottmann, C. Applicability of superfolder YFP bimolecular fluorescence complementation in vitro. Biol.Chem. 2009 390 81 90 3EI1 19109893 Structure of hsDDB1-drDDB2 bound to a 14 bp 6-4 photoproduct containing DNA-duplex 2008-09-15 2009-01-20 Scrima, A.,Konickova, R.,Czyzewski, B.K.,Kawasaki, Y.,Jeffrey, P.D.,Groisman, R.,Nakatani, Y.,Iwai, S.,Pavletich, N.P.,Thoma, N.H. Structural basis of UV DNA-damage recognition by the DDB1-DDB2 complex. Cell(Cambridge,Mass.) 2008 135 1213 1223 3EI2 19109893 Structure of hsDDB1-drDDB2 bound to a 16 bp abasic site containing DNA-duplex 2008-09-15 2009-01-20 Scrima, A.,Konickova, R.,Czyzewski, B.K.,Kawasaki, Y.,Jeffrey, P.D.,Groisman, R.,Nakatani, Y.,Iwai, S.,Pavletich, N.P.,Thoma, N.H. Structural basis of UV DNA-damage recognition by the DDB1-DDB2 complex. Cell(Cambridge,Mass.) 2008 135 1213 1223 3EI3 19109893 Structure of the hsDDB1-drDDB2 complex 2008-09-15 2009-01-20 Scrima, A.,Konickova, R.,Czyzewski, B.K.,Kawasaki, Y.,Jeffrey, P.D.,Groisman, R.,Nakatani, Y.,Iwai, S.,Pavletich, N.P.,Thoma, N.H. Structural basis of UV DNA-damage recognition by the DDB1-DDB2 complex. Cell(Cambridge,Mass.) 2008 135 1213 1223 3EPY Crystal Structure of human acyl-CoA binding domain 7 complexed with palmitoyl-Coa 2008-09-30 2009-01-20 Kavanagh, K.L.,Salah, E.,Yue, W.W.,Savitsky, P.,Murray, J.W.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.M.,Bountra, C.,von Delft, F.,Oppermann, U. Crystal Structure of human acyl-CoA binding domain 7 complexed with palmitoyl-Coa To be Published 0 0 0 0 2W7A 19139409 Structure of the human LINE-1 ORF1p central domain 2008-12-22 2009-01-27 Khazina, E.,Weichenrieder, O. Non-Ltr Retrotransposons Encode Noncanonical Rrm Domains in Their First Open Reading Frame. Proc.Natl.Acad.Sci.USA 2009 106 731 0 3C1P 22868773 Crystal Structure of an alternating D-Alanyl, L-Homoalanyl PNA 2008-01-23 2009-01-27 Cuesta-Seijo, J.A.,Zhang, J.,Diederichsen, U.,Sheldrick, G.M. Continuous beta-turn fold of an alternating alanyl/homoalanyl peptide nucleic acid. Acta Crystallogr.,Sect.D 2012 68 1067 1070 3FE7 19153082 Crystal Structure of HdmX bound to the p53-peptidomimetic Ac-Phe-Met-Aib-Pmp-Trp-Glu-Ac3c-Leu-NH2 at 1.35A 2008-11-28 2009-01-27 Kallen, J.,Goepfert, A.,Blechschmidt, A.,Izaac, A.,Geiser, M.,Tavares, G.,Ramage, P.,Furet, P.,Masuya, K.,Lisztwan, J. Crystal Structures of Human MdmX (HdmX) in Complex with p53 Peptide Analogues Reveal Surprising Conformational Changes J.Biol.Chem. 2009 284 8812 8821 3FEA 19153082 Crystal Structure of HdmX bound to the p53-peptidomimetic Ac-Phe-Met-Aib-Pmp-6-Cl-Trp-Glu-Ac3c-Leu-NH2 at 1.33A 2008-11-28 2009-01-27 Kallen, J.,Goepfert, A.,Blechschmidt, A.,Izaac, A.,Geiser, M.,Tavares, G.,Ramage, P.,Furet, P.,Masuya, K.,Lisztwan, J. Crystal Structures of Human MdmX (HdmX) in Complex with p53 Peptide Analogues Reveal Surprising Conformational Changes J.Biol.Chem. 2009 284 8812 8821 3FEW 19056731 Structure and Function of Colicin S4, a colicin with a duplicated receptor binding domain 2008-12-01 2009-01-27 Arnold, T.,Zeth, K.,Linke, D. Structure and Function of Colicin S4, a Colicin with a Duplicated Receptor-binding Domain J.Biol.Chem. 2009 284 6403 6413 2W2J 19360879 Crystal structure of the human carbonic anhydrase related protein VIII 2008-10-31 2009-02-03 Picaud, S.S.,Muniz, J.R.C.,Kramm, A.,Pilka, E.S.,Kochan, G.,Oppermann, U.,Yue, W.W. Crystal Structure of Human Carbonic Anhydrase-Related Protein Viii Reveals the Basis for Catalytic Silencing. Proteins 2009 76 507 0 2W6R 19166324 Crystal structure of an artificial (ba)8-barrel protein designed from identical half barrels 2008-12-18 2009-02-03 Hocker, B.,Lochner, A.,Seitz, T.,Claren, J.,Sterner, R. High-Resolution Crystal Structure of an Artificial (Betaalpha)(8)-Barrel Protein Designed from Identical Half-Barrels. Biochemistry 2009 48 1145 0 3FLV The crystal structure of human acyl-CoenzymeA binding domain containing 5 2008-12-19 2009-02-03 Ugochukwu, E.,Roos, A.,Yue, W.W.,Shafqat, N.,Salah, E.,Savitsky, P.,Muniz, J.R.C.,von Delft, F.,Oppermann, U. The crystal structure of human acyl-Coenzyme A binding domain containing 5 To be Published 0 0 0 0 3F46 19162018 The Crystal Structure of C176A Mutated [Fe]-Hydrogenase (Hmd) Holoenzyme from Methanocaldococcus jannaschii 2008-10-31 2009-02-10 Hiromoto, T.,Ataka, K.,Pilak, O.,Vogt, S.,Stagni, M.S.,Meyer-Klaucke, W.,Warkentin, E.,Thauer, R.K.,Shima, S.,Ermler, U. The crystal structure of C176A mutated [Fe]-hydrogenase suggests an acyl-iron ligation in the active site iron complex. Febs Lett. 2009 583 585 590 3F47 19162018 The Crystal Structure of [Fe]-Hydrogenase (Hmd) Holoenzyme from Methanocaldococcus jannaschii 2008-10-31 2009-02-10 Hiromoto, T.,Ataka, K.,Pilak, O.,Vogt, S.,Stagni, M.S.,Meyer-Klaucke, W.,Warkentin, E.,Thauer, R.K.,Shima, S.,Ermler, U. The crystal structure of C176A mutated [Fe]-hydrogenase suggests an acyl-iron ligation in the active site iron complex. Febs Lett. 2009 583 585 590 2VNA Structure of Human Zinc-binding Alcohol Dehydrogenase 1 (ZADH1) 2008-02-01 2009-02-17 Shafqat, N.,Kavanagh, K.,Pike, A.C.W.,Muniz, J.R.C.,Pilka, E.,Roos, A.K.,Picaud, S.,Johansson, C.,Smee, C.,Fedorov, O.,Kochan, G.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Bountra, C.,von Delft, F.,Opperman, U. Structure of Human Zinc-Binding Alcohol Dehydrogenase 1 (Zadh1) To be Published 0 0 0 0 2W79 19237570 Establishing wild-type levels of catalytic activity on natural and artificial (ba)8-barrel protein scaffolds 2008-12-21 2009-02-17 Claren, J.,Malisi, C.,Hocker, B.,Sterner, R. Establishing Wild-Type Levels of Catalytic Activity on Natural and Artificial (Beta Alpha)8- Barrel Protein Scaffolds. Proc.Natl.Acad.Sci.USA 2009 106 3704 0 3G2F 31797984 Crystal structure of the kinase domain of bone morphogenetic protein receptor type II (BMPR2) at 2.35 A resolution 2009-01-31 2009-02-17 Chaikuad, A.,Thangaratnarajah, C.,von Delft, F.,Bullock, A.N. Structural consequences of BMPR2 kinase domain mutations causing pulmonary arterial hypertension. Sci Rep 2019 9 18351 18351 2VSP Crystal structure of the fourth PDZ domain of PDZ domain-containing protein 1 2008-04-28 2009-03-03 Yue, W.W.,Shafqat, N.,Pilka, E.S.,von Delft, F.,Johansson, C.,Elkins, J.,Roos, A.,Murray, J.W.,Doyle, D.,Edwards, A.,Arrowsmith, C.,Bountra, C.,Oppermann, U. Crystal Structure of the Fourth Pdz Domain of Pdz Domain-Containing Protein 1 To be Published 0 0 0 0 3F3T 19396179 Kinase domain of cSrc in complex with inhibitor RL38 (Type III) 2008-10-31 2009-03-03 Simard, J.R.,Kluter, S.,Grutter, C.,Getlik, M.,Rabiller, M.,Rode, H.B.,Rauh, D. A new screening assay for allosteric inhibitors of cSrc Nat.Chem.Biol. 2009 5 394 396 3F3U 19396179 Kinase domain of cSrc in complex with inhibitor RL37 (Type III) 2008-10-31 2009-03-03 Simard, J.R.,Kluter, S.,Grutter, C.,Getlik, M.,Rabiller, M.,Rode, H.B.,Rauh, D. 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Crystal structure of the PDZ domain of PDZ domain-containing protein GIPC2 To be Published 0 0 0 0 3GGF 20730082 Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin 2009-02-27 2009-03-24 Record, C.J.,Chaikuad, A.,Rellos, P.,Das, S.,Pike, A.C.,Fedorov, O.,Marsden, B.D.,Knapp, S.,Lee, W.H. Structural comparison of human mammalian ste20-like kinases Plos One 2010 5 0 0 3GO3 19574634 Interactions of an echinomycin-DNA complex with manganese(II) ions 2009-03-18 2009-03-31 Pfoh, R.,Cuesta-Seijo, J.A.,Sheldrick, G.M. Interaction of an Echinomycin-DNA Complex with Manganese Ion Acta Crystallogr.,Sect.F 2009 65 660 0 2W98 CRYSTAL STRUCTURE OF HUMAN ZINC-BINDING ALCOHOL DEHYDROGENASE 1 (ZADH1) IN TERNARY COMPLEX WITH NADP AND PHENYLBUTAZONE 2009-01-22 2009-04-07 Shafqat, N.,Yue, W.W.,Niesen, F.,Oppermann, U. 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Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase Chemistry 2009 15 6619 6625 3EWY 19472232 K314A mutant of human orotidyl-5'-monophosphate decarboxylase soaked with OMP, decarboxylated to UMP 2008-10-16 2009-04-07 Heinrich, D.,Diederichsen, U.,Rudolph, M.G. Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase Chemistry 2009 15 6619 6625 3EWZ 19472232 human orotidyl-5'-monophosphate decarboxylase in complex with 5-cyano-UMP 2008-10-16 2009-04-07 Heinrich, D.,Diederichsen, U.,Rudolph, M.G. Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase Chemistry 2009 15 6619 6625 3EX1 19472232 human orotidyl-5'-monophosphate decarboxylase soaked with 6-cyano-UMP, converted to UMP 2008-10-16 2009-04-07 Heinrich, D.,Diederichsen, U.,Rudolph, M.G. 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Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry 2011 17 6369 6381 3OZT 21538606 Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form 2010-09-27 2011-03-16 Ellermann, M.,Paulini, R.,Jakob-Roetne, R.,Lerner, C.,Borroni, E.,Roth, D.,Ehler, A.,Schweizer, W.B.,Schlatter, D.,Rudolph, M.G.,Diederich, F. Molecular Recognition at the Active Site of Catechol-O-methyltransferase (COMT): Adenine Replacements in Bisubstrate Inhibitors Chemistry 2011 17 6369 6381 3OZU 21210640 The Crystal Structure of flavohemoglobin from R. eutrophus in complex with miconazole 2010-09-27 2011-03-16 El Hammi, E.,Warkentin, E.,Demmer, U.,Limam, F.,Marzouki, N.M.,Ermler, U.,Baciou, L. Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds. Biochemistry 2011 50 1255 1264 3OZU 21210640 The Crystal Structure of flavohemoglobin from R. eutrophus in complex with miconazole 2010-09-27 2011-03-16 El Hammi, E.,Warkentin, E.,Demmer, U.,Limam, F.,Marzouki, N.M.,Ermler, U.,Baciou, L. Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds. Biochemistry 2011 50 1255 1264 3OZV 21210640 The Crystal Structure of flavohemoglobin from R. eutrophus in complex with econazole 2010-09-27 2011-03-16 El Hammi, E.,Warkentin, E.,Demmer, U.,Limam, F.,Marzouki, N.M.,Ermler, U.,Baciou, L. Structure of Ralstonia eutropha Flavohemoglobin in Complex with Three Antibiotic Azole Compounds. Biochemistry 2011 50 1255 1264 3OZW 21210640 The Crystal Structure of flavohemoglobin from R. eutrophus in complex with ketoconazole 2010-09-27 2011-03-16 El Hammi, E.,Warkentin, E.,Demmer, U.,Limam, F.,Marzouki, N.M.,Ermler, U.,Baciou, L. 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Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity To be Published 0 0 0 0 3MWJ 21391900 Q28E mutant of HERA N-terminal RecA-like domain, apo form 2010-05-06 2011-03-23 Strohmeier, J.,Hertel, I.,Diederichsen, U.,Rudolph, M.G.,Klostermeier, D. Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem. 2011 392 357 369 3MWK 21391900 Q28E mutant of HERA N-terminal RecA-like domain, complex with 8-oxo-AMP 2010-05-06 2011-03-23 Strohmeier, J.,Hertel, I.,Diederichsen, U.,Rudolph, M.G.,Klostermeier, D. Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem. 2011 392 357 369 3NBF 21391900 Q28E mutant of hera helicase N-terminal domain bound to 8-oxo-ADP 2010-06-03 2011-03-23 Strohmeier, J.,Hertel, I.,Diederichsen, U.,Rudolph, M.G.,Klostermeier, D. Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem. 2011 392 357 369 3QBH 21388807 Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors 2011-01-13 2011-03-23 Rueeger, H.,Rondeau, J.M.,McCarthy, C.,Mobitz, H.,Tintelnot-Blomley, M.,Neumann, U.,Desrayaud, S. Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett. 2011 21 1942 1947 3QBT 21378754 Crystal structure of OCRL1 540-678 in complex with Rab8a:GppNHp 2011-01-14 2011-03-23 Hou, X.,Hagemann, N.,Schoebel, S.,Blankenfeldt, W.,Goody, R.S.,Erdmann, K.S.,Itzen, A. A structural basis for Lowe syndrome caused by mutations in the Rab-binding domain of OCRL1. Embo J. 2011 30 1659 1670 2X9O 21729003 STRUCTURE OF 15, 16- DIHYDROBILIVERDIN:FERREDOXIN OXIDOREDUCTASE (PebA) 2010-03-23 2011-03-30 Busch, A.W.U.,Reijerse, E.J.,Lubitz, W.,Frankenberg-Dinkel, N.,Hofmann, E. Structural and Mechanistic Insight Into the Ferredoxin-Mediated Two-Electron Reduction of Bilins. Biochem.J. 2011 439 257 0 2XZL 21419344 Upf1-RNA complex 2010-11-26 2011-03-30 Chakrabarti, S.,Jayachandran, U.,Bonneau, F.,Fiorini, F.,Basquin, C.,Domcke, S.,Le Hir, H.,Conti, E. Molecular Mechanisms for the RNA-Dependent ATPase Activity of Upf1 and its Regulation by Upf2. Mol.Cell 2011 41 693 0 2XZO 21419344 Upf1 helicase - RNA complex 2010-11-26 2011-03-30 Chakrabarti, S.,Jayachandran, U.,Bonneau, F.,Fiorini, F.,Basquin, C.,Domcke, S.,Le Hir, H.,Conti, E. Molecular Mechanisms for the RNA-Dependent ATPase Activity of Upf1 and its Regulation by Upf2. Mol.Cell 2011 41 693 0 3MBS 20859960 Crystal structure of 8mer PNA 2010-03-26 2011-03-30 Yeh, J.I.,Pohl, E.,Truan, D.,He, W.,Sheldrick, G.M.,Du, S.,Achim, C. The crystal structure of non-modified and bipyridine-modified PNA duplexes. Chemistry 2010 16 11867 11875 3MBS 20859960 Crystal structure of 8mer PNA 2010-03-26 2011-03-30 Yeh, J.I.,Pohl, E.,Truan, D.,He, W.,Sheldrick, G.M.,Du, S.,Achim, C. The crystal structure of non-modified and bipyridine-modified PNA duplexes. Chemistry 2010 16 11867 11875 3MBU 20859960 Structure of a bipyridine-modified PNA duplex 2010-03-26 2011-03-30 Yeh, J.I.,Pohl, E.,Truan, D.,He, W.,Sheldrick, G.M.,Du, S.,Achim, C. The crystal structure of non-modified and bipyridine-modified PNA duplexes. Chemistry 2010 16 11867 11875 3MBU 20859960 Structure of a bipyridine-modified PNA duplex 2010-03-26 2011-03-30 Yeh, J.I.,Pohl, E.,Truan, D.,He, W.,Sheldrick, G.M.,Du, S.,Achim, C. The crystal structure of non-modified and bipyridine-modified PNA duplexes. 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The crystal structure of non-modified and bipyridine-modified PNA duplexes. Chemistry 2010 16 11867 11875 3R74 21454481 Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 2011-03-22 2011-03-30 Li, Q.A.,Mavrodi, D.V.,Thomashow, L.S.,Roessle, M.,Blankenfeldt, W. Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. J.Biol.Chem. 2011 286 18213 18221 3R75 21454481 Crystal structure of 2-amino-2-desoxyisochorismate synthase (ADIC) synthase PhzE from Burkholderia lata 383 in complex with benzoate, pyruvate, glutamine and contaminating Zn2+ 2011-03-22 2011-03-30 Li, Q.A.,Mavrodi, D.V.,Thomashow, L.S.,Roessle, M.,Blankenfeldt, W. Ligand Binding Induces an Ammonia Channel in 2-Amino-2-desoxyisochorismate (ADIC) Synthase PhzE. 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Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3ARV 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with Sanguinarine 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3ARW 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with chelerythrine 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3ARX 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with Propentofylline 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3ARY 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3ARZ 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3AS0 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with Sanguinarine 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3AS1 21531720 Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with chelerythrine 2010-12-09 2011-04-20 Pantoom, S.,Vetter, I.R.,Prinz, H.,Suginta, W. 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Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms J.Biol.Chem. 2011 286 24312 24323 3LFD Human p38 MAP Kinase in Complex with RL113 2010-01-16 2011-04-20 Getlik, M.,Gruetter, C.,Simard, J.R.,Van Otterlo, W.,Robubi, A.,Aust, B.,Rauh, D. Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published 0 0 0 0 3LFE Human p38 MAP Kinase in Complex with RL116 2010-01-16 2011-04-20 Getlik, M.,Gruetter, C.,Simard, J.R.,Van Otterlo, W.,Robubi, A.,Aust, B.,Rauh, D. Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published 0 0 0 0 3LFF Human p38 MAP Kinase in Complex with RL166 2010-01-16 2011-04-20 Getlik, M.,Gruetter, C.,Simard, J.R.,Van Otterlo, W.,Robubi, A.,Aust, B.,Rauh, D. Development of novel thiazole-urea compounds which stabalize the inactive conformation of p38 alpha To be Published 0 0 0 0 2YDX 23425511 Crystal structure of human S-adenosylmethionine synthetase 2, beta subunit 2011-03-25 2011-04-27 Shafqat, N.,Muniz, J.R.C.,Pilka, E.S.,Papagrigoriou, E.,von Delft, F.,Oppermann, U.,Yue, W.W. Insight Into S-Adenosylmethionine Biosynthesis from the Crystal Structures of the Human Methionine Adenosyltransferase Catalytic and Regulatory Subunits. Biochem.J. 2013 452 27 0 3MMD Crystal structure of the W241A mutant of xylanase from Geobacillus stearothermophilus T-6 (XT6) complexed with hydrolyzed xylopentaose 2010-04-19 2011-04-27 Solomon, V.,Zolotnitsky, G.,Feinberg, H.,Tabachnikov, O.,Shoham, Y.,Shoham, G. Structural-based rational mutagenesis of xylanases from G.stearothermophilus TO BE PUBLISHED 0 0 0 0 3NEJ 21391900 Q28E mutant of Hera RNA helicase N-terminal domain - perfectly twinned hexagonal form 2010-06-09 2011-04-27 Strohmeier, J.,Hertel, I.,Diederichsen, U.,Rudolph, M.G.,Klostermeier, D. Changing nucleotide specificity of the DEAD-box helicase Hera abrogates communication between the Q-motif and the P-loop. Biol.Chem. 2011 392 357 369 3RBB 21477083 HIV-1 NEF protein in complex with engineered HCK SH3 domain 2011-03-29 2011-04-27 Horenkamp, F.A.,Breuer, S.,Schulte, A.,Lulf, S.,Weyand, M.,Saksela, K.,Geyer, M. Conformation of the Dileucine-Based Sorting Motif in HIV-1 Nef Revealed by Intermolecular Domain Assembly. Traffic 2011 12 867 877 3RAW Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41 2011-03-28 2011-05-04 Filippakopoulos, P.,Fedorov, O.,King, O.,Bullock, A.,Muniz, J.R.C.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal Structure of human CDC-like kinase 3 isoform with a benzo-dioxol ligand To be Published 0 0 0 0 3PZ1 21520375 Crystal structure of RabGGTase(DELTA LRR; DELTA IG) in Complex with BMS3 2010-12-14 2011-05-11 Bon, R.S.,Guo, Z.,Stigter, E.A.,Wetzel, S.,Menninger, S.,Wolf, A.,Choidas, A.,Alexandrov, K.,Blankenfeldt, W.,Goody, R.S.,Waldmann, H. Structure-Guided Development of Selective RabGGTase Inhibitors. 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The structural basis for the interaction between the CAF1 nuclease and the NOT1 scaffold of the human CCR4-NOT deadenylase complex Nucleic Acids Res. 2012 40 11058 11072 4GML 22977175 Crystal structure of human NOT1 MIF4G domain 2012-08-16 2012-10-03 Petit, A.P.,Wohlbold, L.,Bawankar, P.,Huntzinger, E.,Schmidt, S.,Izaurralde, E.,Weichenrieder, O. The structural basis for the interaction between the CAF1 nuclease and the NOT1 scaffold of the human CCR4-NOT deadenylase complex Nucleic Acids Res. 2012 40 11058 11072 3TZ8 Kinase domain of cSrc in complex with RL104 2011-09-27 2012-10-10 Richters, A.,Getlik, M.,Gruetter, C.,Schneider, R.,Heuckmann, J.M.,Heynck, S.,Sos, M.L.,Thomas, R.K.,Rauh, D. Overcoming Gatekeeper Mutations in cSrc and Abl by Hybrid Compound Design To be Published 0 0 0 0 3TZ9 Kinase domain of cSrc in complex with RL130 2011-09-27 2012-10-10 Richters, A.,Getlik, M.,Gruetter, C.,Schneider, R.,Heuckmann, J.M.,Heynck, S.,Sos, M.L.,Thomas, R.K.,Rauh, D. 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Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem. 2012 55 8330 8340 4GTQ 22963166 FTase in complex with BMS analogue 12 2012-08-29 2012-10-24 Stigter, E.A.,Guo, Z.,Bon, R.S.,Wu, Y.W.,Choidas, A.,Wolf, A.,Menninger, S.,Waldmann, H.,Blankenfeldt, W.,Goody, R.S. Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem. 2012 55 8330 8340 4GTR 22963166 FTase in complex with BMS analogue 13 2012-08-29 2012-10-24 Stigter, E.A.,Guo, Z.,Bon, R.S.,Wu, Y.W.,Choidas, A.,Wolf, A.,Menninger, S.,Waldmann, H.,Blankenfeldt, W.,Goody, R.S. Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem. 2012 55 8330 8340 4GTT 22963166 Engineered RabGGTase in complex with BMS analogue 12 2012-08-29 2012-10-24 Stigter, E.A.,Guo, Z.,Bon, R.S.,Wu, Y.W.,Choidas, A.,Wolf, A.,Menninger, S.,Waldmann, H.,Blankenfeldt, W.,Goody, R.S. 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Nat Chem 2012 5 21 28 2YNY 23213248 Salmonella enterica SadA 255-302 fused to GCN4 adaptors (SadAK1) 2012-10-20 2012-12-12 Hartmann, M.D.,Grin, I.,Dunin-Horkawicz, S.,Deiss, S.,Linke, D.,Lupas, A.N.,Hernandez Alvarez, B. Complete Fiber Structures of Complex Trimeric Autotransporter Adhesins Conserved in Enterobacteria. Proc.Natl.Acad.Sci.USA 2012 109 20907 0 2YNZ 23213248 Salmonella enterica SadA 823-947 fused to a GCN4 adaptor (SadAK5) 2012-10-20 2012-12-12 Hartmann, M.D.,Grin, I.,Dunin-Horkawicz, S.,Deiss, S.,Linke, D.,Lupas, A.N.,Hernandez Alvarez, B. Complete Fiber Structures of Complex Trimeric Autotransporter Adhesins Conserved in Enterobacteria. Proc.Natl.Acad.Sci.USA 2012 109 20907 0 2YO0 23213248 Salmonella enterica SadA 1049-1304 fused to GCN4 adaptors (SadAK9-cfI) 2012-10-20 2012-12-12 Hartmann, M.D.,Grin, I.,Dunin-Horkawicz, S.,Deiss, S.,Linke, D.,Lupas, A.N.,Hernandez Alvarez, B. 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Cell Rep. 2015 13 703 0 4QNQ Crystal Structure Analysis of full-length Bcl-XL in complex with the inhibitor ABT-263 2014-06-18 2015-10-28 Korste, A.,Vetter, I.R.,Stoll, R. Crystal Structure Analysis of full-length Bcl-XL in complex with the inhibitor ABT-263 TO BE PUBLISHED 0 0 0 0 5CS2 26472355 Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A 2015-07-23 2015-10-28 Burstner, N.,Roggo, S.,Ostermann, N.,Blank, J.,Delmas, C.,Freuler, F.,Gerhartz, B.,Hinniger, A.,Hoepfner, D.,Liechty, B.,Mihalic, M.,Murphy, J.,Pistorius, D.,Rottmann, M.,Thomas, J.R.,Schirle, M.,Schmitt, E.K. Gift from Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites by Distinct Modes of Action. Chembiochem 2015 16 2433 2436 4XDC 29896366 Active semisynthetic [FeFe]-hydrogenase CpI with aza-dithiolato-bridged [2Fe] cofactor 2014-12-19 2015-11-11 Esselborn, J.,Muraki, N.,Klein, K.,Engelbrecht, V.,Metzler-Nolte, N.,Apfel, U.P.,Hofmann, E.,Kurisu, G.,Happe, T. A structural view of synthetic cofactor integration into [FeFe]-hydrogenases. Chem Sci 2016 7 959 968 4XDC 29896366 Active semisynthetic [FeFe]-hydrogenase CpI with aza-dithiolato-bridged [2Fe] cofactor 2014-12-19 2015-11-11 Esselborn, J.,Muraki, N.,Klein, K.,Engelbrecht, V.,Metzler-Nolte, N.,Apfel, U.P.,Hofmann, E.,Kurisu, G.,Happe, T. A structural view of synthetic cofactor integration into [FeFe]-hydrogenases. Chem Sci 2016 7 959 968 4ZI2 26455799 BART-like domain of BARTL1/CCDC104 in complex with Arl3FL bound to GppNHp in P21 21 21 2015-04-27 2015-11-11 Lokaj, M.,Kosling, S.K.,Koerner, C.,Lange, S.M.,van Beersum, S.E.,van Reeuwijk, J.,Roepman, R.,Horn, N.,Ueffing, M.,Boldt, K.,Wittinghofer, A. 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Chem Sci 2016 7 959 968 5BYR 29896366 Semisynthetic [FeFe]-hydrogenase CpI with propane-dithiolato-bridged [2Fe] cofactor 2015-06-10 2015-11-11 Esselborn, J.,Muraki, N.,Klein, K.,Engelbrecht, V.,Metzler-Nolte, N.,Apfel, U.P.,Hofmann, E.,Kurisu, G.,Happe, T. A structural view of synthetic cofactor integration into [FeFe]-hydrogenases. Chem Sci 2016 7 959 968 5BYR 29896366 Semisynthetic [FeFe]-hydrogenase CpI with propane-dithiolato-bridged [2Fe] cofactor 2015-06-10 2015-11-11 Esselborn, J.,Muraki, N.,Klein, K.,Engelbrecht, V.,Metzler-Nolte, N.,Apfel, U.P.,Hofmann, E.,Kurisu, G.,Happe, T. A structural view of synthetic cofactor integration into [FeFe]-hydrogenases. Chem Sci 2016 7 959 968 5BYS 29896366 Semisynthetic [FeFe]-hydrogenase CpI with sulfur-dithiolato-bridged [2Fe] cofactor 2015-06-10 2015-11-11 Esselborn, J.,Muraki, N.,Klein, K.,Engelbrecht, V.,Metzler-Nolte, N.,Apfel, U.P.,Hofmann, E.,Kurisu, G.,Happe, T. 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Nature 2016 531 598 603 4Y32 26537010 Crystal structure of C-terminal modified Tau peptide-hybrid 109B with 14-3-3sigma 2015-02-10 2015-12-23 Milroy, L.G.,Bartel, M.,Henen, M.A.,Leysen, S.,Adriaans, J.M.,Brunsveld, L.,Landrieu, I.,Ottmann, C. Stabilizer-Guided Inhibition of Protein-Protein Interactions. Angew.Chem.Int.Ed.Engl. 2015 54 15720 15724 5EFQ 26748711 Crystal structure of human Cdk13/Cyclin K in complex with ADP-aluminum fluoride 2015-10-24 2015-12-30 Greifenberg, A.K.,Honig, D.,Pilarova, K.,Duster, R.,Bartholomeeusen, K.,Bosken, C.A.,Anand, K.,Blazek, D.,Geyer, M. Structural and Functional Analysis of the Cdk13/Cyclin K Complex. Cell Rep 2016 14 320 331 4V0G JAK3 in complex with a covalent EGFR inhibitor 2014-09-16 2016-01-13 Hennessy, E.J.,Chuaquini, C.,Ashton, S.,Coclough, N.,Cross, D.A.E.,Debreczeni, J.E.,Eberlein, C.,Gingipalli, L.,Klinowska, T.C.M.,Orme, J.P.,Sha, L.,Wu, X. 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Acta Crystallogr D Struct Biol 2016 72 93 112 5D54 26894538 In meso X-ray crystallography structure of insulin at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D56 26894538 In meso in situ serial X-ray crystallography structure of diacylglycerol kinase, DgkA, at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D57 26894538 In meso X-ray crystallography structure of diacylglycerol kinase, DgkA, at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D58 26894538 In meso in situ serial X-ray crystallography structure of the PepTSt-Ala-Phe complex at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D59 26894538 In meso X-ray crystallography structure of the PepTSt-Ala-Phe complex at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D5A 26894538 In meso in situ serial X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D5B 26894538 In meso X-ray crystallography structure of the Beta2-adrenergic receptor at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D5C 26894538 In meso in situ serial X-ray crystallography structure of lysozyme at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5D5F 26894538 In meso in situ serial X-ray crystallography structure of lysozyme by bromine-SAD at 100 K 2015-08-10 2016-01-13 Huang, C.Y.,Olieric, V.,Ma, P.,Howe, N.,Vogeley, L.,Liu, X.,Warshamanage, R.,Weinert, T.,Panepucci, E.,Kobilka, B.,Diederichs, K.,Wang, M.,Caffrey, M. In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures. Acta Crystallogr D Struct Biol 2016 72 93 112 5DJQ 20576851 The structure of CBB3 cytochrome oxidase. 2015-09-02 2016-01-13 Buschmann, S.,Warkentin, E.,Xie, H.,Langer, J.D.,Ermler, U.,Michel, H. The structure of cbb3 cytochrome oxidase provides insights into proton pumping. Science 2010 329 327 330 5DKL 26754770 Structure of the light-state dimer of the blue light photoreceptor Aureochrome 1a LOV from P. tricornutum 2015-09-03 2016-01-13 Heintz, U.,Schlichting, I. 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Elife 2016 5 0 0 5APQ 26771248 Sequence IENKAD inserted between GCN4 adaptors - Structure A6 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APS 26771248 Sequence IENKKAD inserted between GCN4 adaptors - Structure A7 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APU 26771248 Sequence IANKEDKAD inserted between GCN4 adaptors - Structure A9b black 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APV 26771248 Sequence IANKEDKAD inserted between GCN4 adaptors - Structure A9b grey 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APW 26771248 Sequence MATKDD inserted between GCN4 adaptors - Structure T6 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APX 26771248 Sequence MATKDDIAN inserted between GCN4 adaptors - Structure T9(6) 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5APZ 26771248 Thermosinus carboxydivorans Nor1 Tcar0761 residues 68-101 and 191-211 fused to GCN4 adaptors 2015-09-17 2016-01-27 Hartmann, M.D.,Mendler, C.T.,Bassler, J.,Karamichali, I.,Ridderbusch, O.,Lupas, A.N.,Hernandez Alvarez, B. alpha / beta coiled coils. Elife 2016 5 0 0 5HH3 26820384 OxyA from Actinoplanes teichomyceticus 2016-01-09 2016-02-10 Haslinger, K.,Cryle, M.J. Structure of OxyAtei : completing our picture of the glycopeptide antibiotic producing Cytochrome P450 cascade. Febs Lett. 2016 590 571 581 5A1S 26636752 Crystal structure of the sodium-dependent citrate symporter SeCitS form Salmonella enterica. 2015-05-05 2016-02-17 Wohlert, D.,Grotzinger, M.J.,Kuhlbrandt, W.,Yildiz, O. Mechanism of Na(+)-dependent citrate transport from the structure of an asymmetrical CitS dimer. Elife 2015 4 0 0 5FQD 26909574 Structural basis of Lenalidomide induced CK1a degradation by the crl4crbn ubiquitin ligase 2015-12-09 2016-02-24 Petzold, G.,Fischer, E.S.,Thoma, N.H. Structural Basis of Lenalidomide-Induced Ck1Alpha Degradation by the Crl4(Crbn) Ubiquitin Ligase. Nature 2016 532 127 0 5DIR 26912896 membrane protein at 2.8 Angstroms 2015-09-01 2016-03-02 Vogeley, L.,El Arnaout, T.,Bailey, J.,Stansfeld, P.J.,Boland, C.,Caffrey, M. Structural basis of lipoprotein signal peptidase II action and inhibition by the antibiotic globomycin. Science 2016 351 876 880 5E4G 26919518 Crystal structure of human growth differentiation factor 11 (GDF-11) 2015-10-06 2016-03-09 Padyana, A.K.,Vaidialingam, B.,Hayes, D.B.,Gupta, P.,Franti, M.,Farrow, N.A. Crystal structure of human GDF11. Acta Crystallogr.,Sect.F 2016 72 160 164 5EDB 26878596 human fatty acid binding protein 4 in complex with 6-Chloro-2-methyl-4-phenyl-quinoline-3-carboxylic acid at 1.18A 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5EDC 26878596 human FABP4 in complex with 6-Chloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid at 1.29A 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5EDE 26878596 human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5EDG 26878596 human PDE10A in complex with 3-(2-Chloro-5-phenyl-3H-imidazol-4-yl)-1-(3-trifluoromethoxy-phenyl)-1H-pyridazin-4-one at 2.30A 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5EDH 26878596 human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5EDI 26878596 human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% 2015-10-21 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5F31 26965057 Crystal structure of membrane associated PatA from Mycobacterium smegmatis in complex with palmitate - P 42 21 2 space group 2015-12-02 2016-03-09 Albesa-Jove, D.,Svetlikova, Z.,Tersa, M.,Sancho-Vaello, E.,Carreras-Gonzalez, A.,Bonnet, P.,Arrasate, P.,Eguskiza, A.,Angala, S.K.,Cifuente, J.O.,Kordulakova, J.,Jackson, M.,Mikusova, K.,Guerin, M.E. Structural basis for selective recognition of acyl chains by the membrane-associated acyltransferase PatA. Nat Commun 2016 7 10906 10906 5I2R 26878596 human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2016-02-09 2016-03-09 Kuhn, B.,Guba, W.,Hert, J.,Banner, D.,Bissantz, C.,Ceccarelli, S.,Haap, W.,Korner, M.,Kuglstatter, A.,Lerner, C.,Mattei, P.,Neidhart, W.,Pinard, E.,Rudolph, M.G.,Schulz-Gasch, T.,Woltering, T.,Stahl, M. A Real-World Perspective on Molecular Design. J.Med.Chem. 2016 59 4087 4102 5D3E 26888287 Crystal structure of human 14-3-3 gamma in complex with CFTR R-domain peptide pS768-pS795 2015-08-06 2016-03-16 Stevers, L.M.,Lam, C.V.,Leysen, S.F.,Meijer, F.A.,van Scheppingen, D.S.,de Vries, R.M.,Carlile, G.W.,Milroy, L.G.,Thomas, D.Y.,Brunsveld, L.,Ottmann, C. Characterization and small-molecule stabilization of the multisite tandem binding between 14-3-3 and the R domain of CFTR. Proc.Natl.Acad.Sci.USA 2016 113 0 0 5D3F 26888287 Crystal structure of human 14-3-3 zeta in complex with CFTR R-domain peptide pS753-pS768 and stabilizer fusicoccin-A 2015-08-06 2016-03-16 Stevers, L.M.,Lam, C.V.,Leysen, S.F.,Meijer, F.A.,van Scheppingen, D.S.,de Vries, R.M.,Carlile, G.W.,Milroy, L.G.,Thomas, D.Y.,Brunsveld, L.,Ottmann, C. Characterization and small-molecule stabilization of the multisite tandem binding between 14-3-3 and the R domain of CFTR. Proc.Natl.Acad.Sci.USA 2016 113 0 0 5IL7 27357661 Leucine rich repeat domain of the Chlorobium tepidum Roco protein 2016-03-04 2016-03-16 Guaitoli, G.,Raimondi, F.,Gilsbach, B.K.,Gomez-Llorente, Y.,Deyaert, E.,Renzi, F.,Li, X.,Schaffner, A.,Jagtap, P.K.,Boldt, K.,von Zweydorf, F.,Gotthardt, K.,Lorimer, D.D.,Yue, Z.,Burgin, A.,Janjic, N.,Sattler, M.,Versees, W.,Ueffing, M.,Ubarretxena-Belandia, I.,Kortholt, A.,Gloeckner, C.J. Structural model of the dimeric Parkinson's protein LRRK2 reveals a compact architecture involving distant interdomain contacts. Proc.Natl.Acad.Sci.USA 2016 113 0 0 4YTE N-terminal domain of HmdIII from Methanocaldococcus jannaschii 2015-03-17 2016-03-23 Fujishiro, T.,Kahnt, J.,Ermler, U.,Shima, S. N-terminal domain of HmdIII from Methanocaldococcus jannaschii to be published 0 0 0 0 4ZI3 26455799 BART-like domain of BARTL1/CCDC104 aa1-133 in complex with Arl3FL bound to GppNHp in P1 21 1 2015-04-27 2016-03-23 Lokaj, M.,Kosling, S.K.,Koerner, C.,Lange, S.M.,van Beersum, S.E.,van Reeuwijk, J.,Roepman, R.,Horn, N.,Ueffing, M.,Boldt, K.,Wittinghofer, A. The Interaction of CCDC104/BARTL1 with Arl3 and Implications for Ciliary Function. Structure 2015 23 2122 2132 5DGY 27070998 Crystal structure of rhodopsin bound to visual arrestin 2015-08-28 2016-03-23 Zhou, X.E.,Gao, X.,Barty, A.,Kang, Y.,He, Y.,Liu, W.,Ishchenko, A.,White, T.A.,Yefanov, O.,Han, G.W.,Xu, Q.,de Waal, P.W.,Suino-Powell, K.M.,Boutet, S.,Williams, G.J.,Wang, M.,Li, D.,Caffrey, M.,Chapman, H.N.,Spence, J.C.,Fromme, P.,Weierstall, U.,Stevens, R.C.,Cherezov, V.,Melcher, K.,Xu, H.E. X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex. Sci Data 2016 3 160021 160021 5DIU 26954324 The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid 2015-09-01 2016-03-23 Gaali, S.,Feng, X.,Hahle, A.,Sippel, C.,Bracher, A.,Hausch, F. Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51. J.Med.Chem. 2016 59 2410 2422 5FU6 26968986 NOT module of the human CCR4-NOT complex (Crystallization mutant) 2016-01-21 2016-03-23 Raisch, T.,Bhandari, D.,Sabath, K.,Helms, S.,Valkov, E.,Weichenrieder, O.,Izaurralde, E. Distinct Modes of Recruitment of the Ccr4-not Complex by Drosophila and Vertebrate Nanos Embo J. 2016 35 974 0 5FU7 26968986 drosophila nanos NBR peptide bound to the NOT module of the human CCR4-NOT complex 2016-01-21 2016-03-23 Raisch, T.,Bhandari, D.,Sabath, K.,Helms, S.,Valkov, E.,Weichenrieder, O.,Izaurralde, E. Distinct Modes of Recruitment of the Ccr4-not Complex by Drosophila and Vertebrate Nanos Embo J. 2016 35 974 0 5IN7 27226599 X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN 2016-03-07 2016-03-23 Burger, D.,Stihle, M.,Sharma, A.,Di Lello, P.,Benz, J.,D'Arcy, B.,Debulpaep, M.,Fry, D.,Huber, W.,Kremer, T.,Laeremans, T.,Matile, H.,Ross, A.,Rufer, A.C.,Schoch, G.,Steinmetz, M.O.,Steyaert, J.,Rudolph, M.G.,Thoma, R.,Ruf, A. Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem. 2016 291 16292 16306 5IO9 27226599 X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN 2016-03-08 2016-03-23 Burger, D.,Stihle, M.,Sharma, A.,Di Lello, P.,Benz, J.,D'Arcy, B.,Debulpaep, M.,Fry, D.,Huber, W.,Kremer, T.,Laeremans, T.,Matile, H.,Ross, A.,Rufer, A.C.,Schoch, G.,Steinmetz, M.O.,Steyaert, J.,Rudolph, M.G.,Thoma, R.,Ruf, A. Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem. 2016 291 16292 16306 5IOI 27226599 X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN 2016-03-08 2016-03-23 Burger, D.,Stihle, M.,Sharma, A.,Di Lello, P.,Benz, J.,D'Arcy, B.,Debulpaep, M.,Fry, D.,Huber, W.,Kremer, T.,Laeremans, T.,Matile, H.,Ross, A.,Rufer, A.C.,Schoch, G.,Steinmetz, M.O.,Steyaert, J.,Rudolph, M.G.,Thoma, R.,Ruf, A. Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem. 2016 291 16292 16306 5DLP 26990888 Acetylcholinesterase Methylene Blue no PEG 2015-09-07 2016-03-30 Dym, O.,Song, W.,Felder, C.,Roth, E.,Shnyrov, V.,Ashani, Y.,Xu, Y.,Joosten, R.P.,Weiner, L.,Sussman, J.L.,Silman, I. The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex. Protein Sci. 2016 25 1096 1114 5HMW 26984786 Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 5 2016-01-17 2016-03-30 Yokokawa, F.,Nilar, S.,Noble, C.G.,Lim, S.P.,Rao, R.,Tania, S.,Wang, G.,Lee, G.,Hunziker, J.,Karuna, R.,Manjunatha, U.,Shi, P.Y.,Smith, P.W. Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem. 2016 59 3935 3952 5HMZ 26984786 Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 23 2016-01-17 2016-03-30 Yokokawa, F.,Nilar, S.,Noble, C.G.,Lim, S.P.,Rao, R.,Tania, S.,Wang, G.,Lee, G.,Hunziker, J.,Karuna, R.,Manjunatha, U.,Shi, P.Y.,Smith, P.W. Discovery of Potent Non-Nucleoside Inhibitors of Dengue Viral RNA-Dependent RNA Polymerase from a Fragment Hit Using Structure-Based Drug Design J.Med.Chem. 2016 59 3935 3952 4UHT 30086390 Crystal structure of the DNA binding domain of CpxR from E. coli 2015-03-25 2016-04-13 Mechaly, A.E.,Haouz, A.,Sassoon, N.,Buschiazzo, A.,Betton, J.M.,Alzari, P.M. Conformational plasticity of the response regulator CpxR, a key player in Gammaproteobacteria virulence and drug-resistance. J. Struct. Biol. 2018 204 165 171 5F2U 27063844 Structure of Fully modified farnesylated INPP5E Peptide in complex with PDE6D 2015-12-02 2016-04-13 Fansa, E.K.,Koesling, S.K.,Zent, E.,Wittinghofer, A.,Ismail, S. PDE6delta-mediated sorting of INPP5E into the cilium is determined by cargo-carrier affinity. Nat Commun 2016 7 11366 0 5G0R 27140643 METHYL-COENZYME M REDUCTASE I FROM METHANOTHERMOBACTER MARBURGENSIS EXPOSED TO 3-NITROOXYPROPANOL 2016-03-22 2016-04-13 Duin, E.C.,Wagner, T.,Shima, S.,Prakash, D.,Cronin, B.,Yanez-Ruiz, D.R.,Duval, S.,Rumbeli, R.,Stemmler, R.T.,Thauer, R.K.,Kindermann, M. Mode of Action Uncovered for the Specific Reduction of Methane Emissions from Ruminants by the Small Molecule 3-Nitrooxypropanol. Proc.Natl.Acad.Sci.USA 2016 113 6172 0 5HHW 26951750 Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine. 2016-01-11 2016-04-13 Stauffer, F.,Cowan-Jacob, S.W.,Scheufler, C.,Furet, P. Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors. Bioorg.Med.Chem.Lett. 2016 26 2065 2067 5IH4 27049670 Human Casein Kinase 1 isoform delta apo (kinase domain) 2016-02-29 2016-04-13 Ursu, A.,Illich, D.J.,Takemoto, Y.,Porfetye, A.T.,Zhang, M.,Brockmeyer, A.,Janning, P.,Watanabe, N.,Osada, H.,Vetter, I.R.,Ziegler, S.,Scholer, H.R.,Waldmann, H. Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1. Cell Chem Biol 2016 23 494 507 5IH5 27049670 Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A 2016-02-29 2016-04-13 Ursu, A.,Illich, D.J.,Takemoto, Y.,Porfetye, A.T.,Zhang, M.,Brockmeyer, A.,Janning, P.,Watanabe, N.,Osada, H.,Vetter, I.R.,Ziegler, S.,Scholer, H.R.,Waldmann, H. Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1. Cell Chem Biol 2016 23 494 507 5IH6 27049670 Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A derivative 2016-02-29 2016-04-13 Ursu, A.,Illich, D.J.,Takemoto, Y.,Porfetye, A.T.,Zhang, M.,Brockmeyer, A.,Janning, P.,Watanabe, N.,Osada, H.,Vetter, I.R.,Ziegler, S.,Scholer, H.R.,Waldmann, H. Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1. Cell Chem Biol 2016 23 494 507 5IXQ 27058169 Crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with the peptide hormone IDA. 2016-03-23 2016-04-20 Santiago, J.,Brandt, B.,Wildhagen, M.,Hohmann, U.,Hothorn, L.A.,Butenko, M.A.,Hothorn, M. Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission. Elife 2016 5 0 0 5IXT 27058169 The crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with a N-terminal extended IDA peptide hormone ligand. 2016-03-23 2016-04-20 Santiago, J.,Brandt, B.,Wildhagen, M.,Hohmann, U.,Hothorn, L.A.,Butenko, M.A.,Hothorn, M. Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission. Elife 2016 5 0 0 5IYV 27058169 Crystal structure of the Arabidopsis receptor kinase HAESA LRR ectdomain in complex with the peptide hormone IDL1. 2016-03-24 2016-04-20 Santiago, J.,Brandt, B.,Wildhagen, M.,Hohmann, U.,Hothorn, L.A.,Butenko, M.A.,Hothorn, M. Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission. Elife 2016 5 0 0 5IYX 27058169 Crystal structure of the Arabidopsis receptor kinase HAESA in complex with the peptide hormone IDA and the co-receptor SERK1 2016-03-24 2016-04-20 Santiago, J.,Brandt, B.,Wildhagen, M.,Hohmann, U.,Hothorn, L.A.,Butenko, M.A.,Hothorn, M. Mechanistic insight into a peptide hormone signaling complex mediating floral organ abscission. Elife 2016 5 0 0 5HLR 27062179 Linalool dehydratase/isomerase: Ldi-apo 2016-01-15 2016-04-27 Weidenweber, S.,Marmulla, R.,Ermler, U.,Harder, J. X-ray structure of linalool dehydratase/isomerase from Castellaniella defragrans reveals enzymatic alkene synthesis. Febs Lett. 2016 590 1375 1383 5HSS 27062179 Linalool dehydratase/isomerase: Ldi with monoterpene substrate 2016-01-26 2016-04-27 Weidenweber, S.,Marmulla, R.,Ermler, U.,Harder, J. X-ray structure of linalool dehydratase/isomerase from Castellaniella defragrans reveals enzymatic alkene synthesis. Febs Lett. 2016 590 1375 1383 5IIG 27080106 Structure of the SPX-TTM domain fragment of the yeast inorganic polyphophate polymerase Vtc4 (form A). 2016-03-01 2016-04-27 Wild, R.,Gerasimaite, R.,Jung, J.Y.,Truffault, V.,Pavlovic, I.,Schmidt, A.,Saiardi, A.,Jessen, H.J.,Poirier, Y.,Hothorn, M.,Mayer, A. Control of eukaryotic phosphate homeostasis by inositol polyphosphate sensor domains. Science 2016 352 986 990 5DOQ 27126043 The structure of bd oxidase from Geobacillus thermodenitrificans 2015-09-11 2016-05-04 Safarian, S.,Rajendran, C.,Muller, H.,Preu, J.,Langer, J.D.,Ovchinnikov, S.,Hirose, T.,Kusumoto, T.,Sakamoto, J.,Michel, H. Structure of a bd oxidase indicates similar mechanisms for membrane-integrated oxygen reductases. Science 2016 352 583 586 5DOQ 27126043 The structure of bd oxidase from Geobacillus thermodenitrificans 2015-09-11 2016-05-04 Safarian, S.,Rajendran, C.,Muller, H.,Preu, J.,Langer, J.D.,Ovchinnikov, S.,Hirose, T.,Kusumoto, T.,Sakamoto, J.,Michel, H. Structure of a bd oxidase indicates similar mechanisms for membrane-integrated oxygen reductases. Science 2016 352 583 586 5E80 27094677 The crystal structure of PDEd in complex with inhibitor-2a 2015-10-13 2016-05-04 Papke, B.,Murarka, S.,Vogel, H.A.,Martin-Gago, P.,Kovacevic, M.,Truxius, D.C.,Fansa, E.K.,Ismail, S.,Zimmermann, G.,Heinelt, K.,Schultz-Fademrecht, C.,Al Saabi, A.,Baumann, M.,Nussbaumer, P.,Wittinghofer, A.,Waldmann, H.,Bastiaens, P.I. Identification of pyrazolopyridazinones as PDE delta inhibitors. Nat Commun 2016 7 11360 11360 5EWZ 26644359 Small-molecule stabilization of the 14-3-3/Gab2 PPI interface 2015-11-23 2016-05-04 Bier, D.,Bartel, M.,Sies, K.,Halbach, S.,Higuchi, Y.,Haranosono, Y.,Brummer, T.,Kato, N.,Ottmann, C. Small-Molecule Stabilization of the 14-3-3/Gab2 Protein-Protein Interaction (PPI) Interface. Chemmedchem 2016 11 911 918 5EXA 26644359 Small-molecule stabilization of the 14-3-3/Gab2 PPI interface 2015-11-23 2016-05-04 Bier, D.,Bartel, M.,Sies, K.,Halbach, S.,Higuchi, Y.,Haranosono, Y.,Brummer, T.,Kato, N.,Ottmann, C. Small-Molecule Stabilization of the 14-3-3/Gab2 Protein-Protein Interaction (PPI) Interface. Chemmedchem 2016 11 911 918 5IR6 27126043 The structure of bd oxidase from Geobacillus thermodenitrificans 2016-03-12 2016-05-04 Safarian, S.,Rajendran, C.,Muller, H.,Preu, J.,Langer, J.D.,Ovchinnikov, S.,Hirose, T.,Kusumoto, T.,Sakamoto, J.,Michel, H. Structure of a bd oxidase indicates similar mechanisms for membrane-integrated oxygen reductases. Science 2016 352 583 586 5IR6 27126043 The structure of bd oxidase from Geobacillus thermodenitrificans 2016-03-12 2016-05-04 Safarian, S.,Rajendran, C.,Muller, H.,Preu, J.,Langer, J.D.,Ovchinnikov, S.,Hirose, T.,Kusumoto, T.,Sakamoto, J.,Michel, H. Structure of a bd oxidase indicates similar mechanisms for membrane-integrated oxygen reductases. Science 2016 352 583 586 5BPK Varying binding modes of inhibitors and structural differences in the binding pockets of different gamma-glutamyltranspeptidases 2015-05-28 2016-05-18 Bolz, C.,Bach, N.C.,Meyer, H.,Mueller, G.,Dawidowski, M.,Popowicz, G.,Sieber, S.A.,Skerra, A.,Gerhard, M. Varying binding modes of inhibitors and structural differences in the binding pockets of different gamma-glutamyltranspeptidases To Be Published 0 0 0 0 5IKC 27226599 X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN in complex with FAB 2016-03-03 2016-05-18 Burger, D.,Stihle, M.,Sharma, A.,Di Lello, P.,Benz, J.,D'Arcy, B.,Debulpaep, M.,Fry, D.,Huber, W.,Kremer, T.,Laeremans, T.,Matile, H.,Ross, A.,Rufer, A.C.,Schoch, G.,Steinmetz, M.O.,Steyaert, J.,Rudolph, M.G.,Thoma, R.,Ruf, A. Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem. 2016 291 16292 16306 5IP4 27226599 X-RAY STRUCTURE OF THE C-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN 2016-03-09 2016-05-18 Burger, D.,Stihle, M.,Sharma, A.,Di Lello, P.,Benz, J.,D'Arcy, B.,Debulpaep, M.,Fry, D.,Huber, W.,Kremer, T.,Laeremans, T.,Matile, H.,Ross, A.,Rufer, A.C.,Schoch, G.,Steinmetz, M.O.,Steyaert, J.,Rudolph, M.G.,Thoma, R.,Ruf, A. 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Elife 2016 5 0 0 5LPZ 24461462 Crystal structure of the BRI1 kinase domain (865-1196) in complex with ADP from Arabidopsis thaliana 2016-08-15 2016-08-24 Bojar, D.,Martinez, J.,Santiago, J.,Rybin, V.,Bayliss, R.,Hothorn, M. Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation. Plant J. 2014 78 31 43 5SZG 27552051 Structure of the bMERB domain of Mical-3 2016-08-14 2016-08-24 Rai, A.,Oprisko, A.,Campos, J.,Fu, Y.,Friese, T.,Itzen, A.,Goody, R.S.,Gazdag, E.M.,Muller, M.P. bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife 2016 5 0 0 5SZH 27552051 Structure of human Rab1b in complex with the bMERB domain of Mical-cL 2016-08-14 2016-08-24 Rai, A.,Oprisko, A.,Campos, J.,Fu, Y.,Friese, T.,Itzen, A.,Goody, R.S.,Gazdag, E.M.,Muller, M.P. bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife 2016 5 0 0 5SZI 27552051 Structure of human Rab8a in complex with the bMERB domain of Mical-cL 2016-08-14 2016-08-24 Rai, A.,Oprisko, A.,Campos, J.,Fu, Y.,Friese, T.,Itzen, A.,Goody, R.S.,Gazdag, E.M.,Muller, M.P. bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife 2016 5 0 0 5SZJ 27552051 Structure of human Rab10 in complex with the bMERB domain of Mical-cL 2016-08-14 2016-08-24 Rai, A.,Oprisko, A.,Campos, J.,Fu, Y.,Friese, T.,Itzen, A.,Goody, R.S.,Gazdag, E.M.,Muller, M.P. bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife 2016 5 0 0 5SZK 27552051 Structure of human N-terminally engineered Rab1b in complex with the bMERB domain of Mical-cL 2016-08-14 2016-08-24 Rai, A.,Oprisko, A.,Campos, J.,Fu, Y.,Friese, T.,Itzen, A.,Goody, R.S.,Gazdag, E.M.,Muller, M.P. bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife 2016 5 0 0 5G36 27599860 Yellow form of Halorhodopsin from Halobacterium salinarum in a new rhombohedral crystal form 2016-04-20 2016-08-31 Schreiner, M.,Schlesinger, R.,Heberle, J.,Niemann, H.H. Crystal Structure of Halobacterium Salinarum Halorhodopsin with Partially Depopulated Primary Chloride Binding Site Acta Crystallogr.,Sect.F 2016 72 692 0 5LQC Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 2016-08-16 2016-08-31 Ellermann, M.,Lerner, C.,Rudolph, M.G. no title yet To be published 0 0 0 0 5LQK Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide 2016-08-17 2016-08-31 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT To be published 0 0 0 0 5LR6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone 2016-08-18 2016-08-31 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone To be published 0 0 0 0 5K01 Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine 2016-05-17 2016-09-07 Ehler, A.,Rodriguez-Sarmiento, R.M.,Rudolph, M.G. Crystal Structure of COMT To Be Published 0 0 0 0 5K03 27685665 Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K05 27685665 Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K09 27685665 Crystal Structure of COMT in complex with a thiazole ligand 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0B 27685665 Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0C 27685665 Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0E Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole 2016-05-17 2016-09-07 Ehler, A.,Rodriguez-Sarmiento, R.M.,Rudolph, M.G. Crystal Structure of COMT To Be Published 0 0 0 0 5K0F 27685665 Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0G 27685665 Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0J 27685665 Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0L 27685665 Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5K0N 27685665 Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole 2016-05-17 2016-09-07 Lerner, C.,Jakob-Roetne, R.,Buettelmann, B.,Ehler, A.,Rudolph, M.,Rodriguez Sarmiento, R.M. Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem. 2016 59 10163 10175 5LSA human catechol O-methyltransferase in complex with SAM and DNC at 1.50A 2016-08-24 2016-09-07 Lerner, C.,Rudolph, M.G. human catechol O-methyltransferase in complex with SAM and DNC at 1.50A To Be Published 0 0 0 0 5P8W Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine 2016-08-25 2016-09-07 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT complex To be published 0 0 0 0 4ZB4 Spliceosome component 2015-04-14 2016-09-14 Rocha de Moura, T.,Pena, P. Spliceosome component To Be Published 0 0 0 0 5DE3 The Crystal structure of Chlamydomonas reinhardtii Arl3 bound to GppNHp 2015-08-25 2016-09-14 Gotthardt, K.,Lokaj, M.,Wittinghofer, A. The Crystal structure of Chlamydomonas reinhardtii Arl3 bound to GppNHp To Be Published 0 0 0 0 5T9J 26682650 Crystal Structure of human GEN1 in complex with Holliday junction DNA in the upper interface 2016-09-09 2016-09-21 Lee, S.H.,Princz, L.N.,Klugel, M.F.,Habermann, B.,Pfander, B.,Biertumpfel, C. Human Holliday junction resolvase GEN1 uses a chromodomain for efficient DNA recognition and cleavage. Elife 2015 4 0 0 5LQJ Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole 2016-08-17 2016-09-28 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole To be published 0 0 0 0 5AOD Crystal structure of wild type pneumolysin. 2015-09-10 2016-10-05 Van Pee, K.,Yildiz, O. Crystal Structure of Wild Type Pneumolysin To be Published 0 0 0 0 5AOE 28323617 Crystal structure of pneumolysin D168A mutant. 2015-09-10 2016-10-05 van Pee, K.,Neuhaus, A.,D'Imprima, E.,Mills, D.J.,Kuhlbrandt, W.,Yildiz, O. CryoEM structures of membrane pore and prepore complex reveal cytolytic mechanism of Pneumolysin. Elife 2017 6 0 0 5AOF 28323617 Crystal structure of pneumolysin deletion mutant Delta146_147. 2015-09-10 2016-10-05 van Pee, K.,Neuhaus, A.,D'Imprima, E.,Mills, D.J.,Kuhlbrandt, W.,Yildiz, O. CryoEM structures of membrane pore and prepore complex reveal cytolytic mechanism of Pneumolysin. Elife 2017 6 0 0 5LQA rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor 2016-08-16 2016-10-05 Ellermann, M.,Rudolph, M.G. rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor To be published 0 0 0 0 5LQN Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole 2016-08-17 2016-10-05 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole To be published 0 0 0 0 5LQR Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 2016-08-17 2016-10-05 Lerner, C.,Rudolph, M.G. Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published 0 0 0 0 5LQU Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 2016-08-17 2016-10-05 Lerner, C.,Ellermann, M.,Rudolph, M.G. Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide To be published 0 0 0 0 5FZQ 27623012 Designed TPR Protein M4N 2016-03-15 2016-10-12 Zhu, H.,Sepulveda, E.,Hartmann, M.D.,Kogenaru, M.,Ursinus, A.,Sulz, E.,Albrecht, R.,Coles, M.,Martin, J.,Lupas, A.N. Origin of a folded repeat protein from an intrinsically disordered ancestor. Elife 2016 5 0 0 5FZR 27623012 Designed TPR Protein M4N delta C (CF I) 2016-03-15 2016-10-12 Zhu, H.,Sepulveda, E.,Hartmann, M.D.,Kogenaru, M.,Ursinus, A.,Sulz, E.,Albrecht, R.,Coles, M.,Martin, J.,Lupas, A.N. Origin of a folded repeat protein from an intrinsically disordered ancestor. Elife 2016 5 0 0 5FZS 27623012 Designed TPR Protein M4N delta C (CF II) 2016-03-15 2016-10-12 Zhu, H.,Sepulveda, E.,Hartmann, M.D.,Kogenaru, M.,Ursinus, A.,Sulz, E.,Albrecht, R.,Coles, M.,Martin, J.,Lupas, A.N. Origin of a folded repeat protein from an intrinsically disordered ancestor. Elife 2016 5 0 0 5JQ2 27639964 Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with N-palmitoylglycine 2016-05-04 2016-10-12 Spradlin, J.,Lee, D.,Mahadevan, S.,Mahomed, M.,Tang, L.,Lam, Q.,Colbert, A.,Shafaat, O.S.,Goodin, D.,Kloos, M.,Kato, M.,Cheruzel, L.E. Insights into an efficient light-driven hybrid P450 BM3 enzyme from crystallographic, spectroscopic and biochemical studies. Biochim.Biophys.Acta 2016 1864 1732 1738 5JTD 27639964 Crystal structure of the Ru(bpy)2PhenA functionalized P450 BM3 L407C heme domain mutant in complex with DMSO. 2016-05-09 2016-10-12 Spradlin, J.,Lee, D.,Mahadevan, S.,Mahomed, M.,Tang, L.,Lam, Q.,Colbert, A.,Shafaat, O.S.,Goodin, D.,Kloos, M.,Kato, M.,Cheruzel, L.E. Insights into an efficient light-driven hybrid P450 BM3 enzyme from crystallographic, spectroscopic and biochemical studies. Biochim.Biophys.Acta 2016 1864 1732 1738 5GVR 27721487 Crystal structure of the DDX41 DEAD domain in an apo closed form 2016-09-06 2016-10-19 Omura, H.,Oikawa, D.,Nakane, T.,Kato, M.,Ishii, R.,Ishitani, R.,Tokunaga, F.,Nureki, O. Structural and Functional Analysis of DDX41: a bispecific immune receptor for DNA and cyclic dinucleotide Sci Rep 2016 6 34756 34756 5J31 27596722 Crystal structure of 14-3-3zeta in complex with an alkyne cross-linked cyclic peptide derived from ExoS 2016-03-30 2016-10-19 Cromm, P.M.,Wallraven, K.,Glas, A.,Bier, D.,Furstner, A.,Ottmann, C.,Grossmann, T.N. Constraining an Irregular Peptide Secondary Structure through Ring-Closing Alkyne Metathesis. Chembiochem 2016 17 1915 1919 5T5I 27846502 TUNGSTEN-CONTAINING FORMYLMETHANOFURAN DEHYDROGENASE FROM METHANOTHERMOBACTER WOLFEII, ORTHORHOMBIC FORM AT 1.9 A 2016-08-31 2016-10-19 Wagner, T.,Ermler, U.,Shima, S. The methanogenic CO2 reducing-and-fixing enzyme is bifunctional and contains 46 [4Fe-4S] clusters. Science 2016 354 114 117 5T5M 27846502 TUNGSTEN-CONTAINING FORMYLMETHANOFURAN DEHYDROGENASE FROM METHANOTHERMOBACTER WOLFEII, TRIGONAL FORM AT 2.5 A. 2016-08-31 2016-10-19 Wagner, T.,Ermler, U.,Shima, S. The methanogenic CO2 reducing-and-fixing enzyme is bifunctional and contains 46 [4Fe-4S] clusters. Science 2016 354 114 117 5T61 27846502 TUNGSTEN-CONTAINING FORMYLMETHANOFURAN DEHYDROGENASE FROM METHANOTHERMOBACTER WOLFEII, TRICLINIC FORM AT 2.55 A 2016-09-01 2016-10-19 Wagner, T.,Ermler, U.,Shima, S. The methanogenic CO2 reducing-and-fixing enzyme is bifunctional and contains 46 [4Fe-4S] clusters. Science 2016 354 114 117 5D5P 28294213 HcgB from Methanococcus maripaludis 2015-08-11 2016-10-26 Bai, L.,Fujishiro, T.,Huang, G.,Koch, J.,Takabayashi, A.,Yokono, M.,Tanaka, A.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. Towards artificial methanogenesis: biosynthesis of the [Fe]-hydrogenase cofactor and characterization of the semi-synthetic hydrogenase. Faraday Discuss. 2017 198 37 58 5D5Q 28294213 HcgB from Methanocaldococcus jannaschii with the pyridinol derived from FeGP cofactor of [Fe]-hydrogenase 2015-08-11 2016-10-26 Bai, L.,Fujishiro, T.,Huang, G.,Koch, J.,Takabayashi, A.,Yokono, M.,Tanaka, A.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. Towards artificial methanogenesis: biosynthesis of the [Fe]-hydrogenase cofactor and characterization of the semi-synthetic hydrogenase. Faraday Discuss. 2017 198 37 58 5FAH 27775713 KALLIKREIN-7 IN COMPLEX WITH COMPOUND1 2015-12-11 2016-10-26 Maibaum, J.,Liao, S.M.,Vulpetti, A.,Ostermann, N.,Randl, S.,Rudisser, S.,Lorthiois, E.,Erbel, P.,Kinzel, B.,Kolb, F.A.,Barbieri, S.,Wagner, J.,Durand, C.,Fettis, K.,Dussauge, S.,Hughes, N.,Delgado, O.,Hommel, U.,Gould, T.,Mac Sweeney, A.,Gerhartz, B.,Cumin, F.,Flohr, S.,Schubart, A.,Jaffee, B.,Harrison, R.,Risitano, A.M.,Eder, J.,Anderson, K. Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol. 2016 12 1105 1110 5FBE 27775713 COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2 2015-12-14 2016-10-26 Maibaum, J.,Liao, S.M.,Vulpetti, A.,Ostermann, N.,Randl, S.,Rudisser, S.,Lorthiois, E.,Erbel, P.,Kinzel, B.,Kolb, F.A.,Barbieri, S.,Wagner, J.,Durand, C.,Fettis, K.,Dussauge, S.,Hughes, N.,Delgado, O.,Hommel, U.,Gould, T.,Mac Sweeney, A.,Gerhartz, B.,Cumin, F.,Flohr, S.,Schubart, A.,Jaffee, B.,Harrison, R.,Risitano, A.M.,Eder, J.,Anderson, K. Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol. 2016 12 1105 1110 5FBI 27775713 COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b 2015-12-14 2016-10-26 Maibaum, J.,Liao, S.M.,Vulpetti, A.,Ostermann, N.,Randl, S.,Rudisser, S.,Lorthiois, E.,Erbel, P.,Kinzel, B.,Kolb, F.A.,Barbieri, S.,Wagner, J.,Durand, C.,Fettis, K.,Dussauge, S.,Hughes, N.,Delgado, O.,Hommel, U.,Gould, T.,Mac Sweeney, A.,Gerhartz, B.,Cumin, F.,Flohr, S.,Schubart, A.,Jaffee, B.,Harrison, R.,Risitano, A.M.,Eder, J.,Anderson, K. Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol. 2016 12 1105 1110 5FCR 27775713 MOUSE COMPLEMENT FACTOR D 2015-12-15 2016-10-26 Maibaum, J.,Liao, S.M.,Vulpetti, A.,Ostermann, N.,Randl, S.,Rudisser, S.,Lorthiois, E.,Erbel, P.,Kinzel, B.,Kolb, F.A.,Barbieri, S.,Wagner, J.,Durand, C.,Fettis, K.,Dussauge, S.,Hughes, N.,Delgado, O.,Hommel, U.,Gould, T.,Mac Sweeney, A.,Gerhartz, B.,Cumin, F.,Flohr, S.,Schubart, A.,Jaffee, B.,Harrison, R.,Risitano, A.M.,Eder, J.,Anderson, K. Small-molecule factor D inhibitors targeting the alternative complement pathway. Nat.Chem.Biol. 2016 12 1105 1110 5HY7 27720643 SF3B10-SF3B130 from Chaetomium thermophilum 2016-02-01 2016-10-26 Cretu, C.,Schmitzova, J.,Ponce-Salvatierra, A.,Dybkov, O.,De Laurentiis, E.I.,Sharma, K.,Will, C.L.,Urlaub, H.,Luhrmann, R.,Pena, V. Molecular Architecture of SF3b and Structural Consequences of Its Cancer-Related Mutations. Mol.Cell 2016 64 307 319 5IFE 27720643 Crystal structure of the human SF3b core complex 2016-02-25 2016-10-26 Cretu, C.,Schmitzova, J.,Ponce-Salvatierra, A.,Dybkov, O.,De Laurentiis, E.I.,Sharma, K.,Will, C.L.,Urlaub, H.,Luhrmann, R.,Pena, V. Molecular Architecture of SF3b and Structural Consequences of Its Cancer-Related Mutations. Mol.Cell 2016 64 307 319 5LDZ 27841754 Quadruple space group ambiguity due to rotational and translational non-crystallographic symmetry in human liver fructose-1,6-bisphosphatase 2016-06-29 2016-10-26 Ruf, A.,Tetaz, T.,Schott, B.,Joseph, C.,Rudolph, M.G. Quadruple space-group ambiguity owing to rotational and translational noncrystallographic symmetry in human liver fructose-1,6-bisphosphatase. Acta Crystallogr D Struct Biol 2016 72 1212 1224 5T47 27773676 Crystal structure of the D. melanogaster eIF4E-eIF4G complex 2016-08-29 2016-10-26 Gruner, S.,Peter, D.,Weber, R.,Wohlbold, L.,Chung, M.Y.,Weichenrieder, O.,Valkov, E.,Igreja, C.,Izaurralde, E. The Structures of eIF4E-eIF4G Complexes Reveal an Extended Interface to Regulate Translation Initiation. Mol.Cell 2016 64 467 479 5T48 27773676 Crystal structure of the D. melanogaster eIF4E-eIF4G complex without lateral contact 2016-08-29 2016-10-26 Gruner, S.,Peter, D.,Weber, R.,Wohlbold, L.,Chung, M.Y.,Weichenrieder, O.,Valkov, E.,Igreja, C.,Izaurralde, E. The Structures of eIF4E-eIF4G Complexes Reveal an Extended Interface to Regulate Translation Initiation. Mol.Cell 2016 64 467 479 5JOG 27774986 CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5i-3 2016-05-02 2016-11-02 Schlierf, A.,Altmann, E.,Quancard, J.,Jefferson, A.B.,Assenberg, R.,Renatus, M.,Jones, M.,Hassiepen, U.,Schaefer, M.,Kiffe, M.,Weiss, A.,Wiesmann, C.,Sedrani, R.,Eder, J.,Martoglio, B. Targeted inhibition of the COP9 signalosome for treatment of cancer. 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ChemMedChem 2017 12 1014 1021 5PAC human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAE Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAF Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide;2,2,2-trifluoroacetic acid 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAG Crystal Structure of Factor VIIa in complex with (2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide;hydrobromide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAI human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAM Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAN Crystal Structure of Factor VIIa in complex with 5-hydroxy-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAO Crystal Structure of Factor VIIa in complex with (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide;hydrobromide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAQ Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAS Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAT Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAU Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide;2,2,2-trifluoroacetic acid 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAX Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PAY Crystal Structure of Factor VIIa in complex with 1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea 2016-11-10 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PB2 Crystal Structure of Factor VIIa in complex with 2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol 2016-11-16 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5PB3 Crystal Structure of Factor VIIa in complex with 1-[[3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxypyrazol-1-yl]phenyl]methyl]-3-phenylurea 2016-11-16 2017-06-21 Mayweg, A.,Roever, S.,Rudolph, M.G. Crystal Structure of a Factor VIIa complex To be published 0 0 0 0 5V1B 28594552 Structure of PHD1 in complex with 1,2,4-Triazolo-[1,5-a]pyridine 2017-03-01 2017-06-21 Ahmed, S.,Ayscough, A.,Barker, G.R.,Canning, H.E.,Davenport, R.,Downham, R.,Harrison, D.,Jenkins, K.,Kinsella, N.,Livermore, D.G.,Wright, S.,Ivetac, A.D.,Skene, R.,Wilkens, S.J.,Webster, N.A.,Hendrick, A.G. 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction. J. Med. Chem. 2017 60 5663 5672 5MR6 28643772 XiaF from Streptomyces sp. in complex with FADH2 and Glycerol 2016-12-21 2017-06-28 Kugel, S.,Baunach, M.,Baer, P.,Ishida-Ito, M.,Sundaram, S.,Xu, Z.,Groll, M.,Hertweck, C. Cryptic indole hydroxylation by a non-canonical terpenoid cyclase parallels bacterial xenobiotic detoxification. Nat Commun 2017 8 15804 15804 5NAR 28621538 Complement factor D in complex with the inhibitor (S)-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] 2017-02-28 2017-06-28 Lorthiois, E.,Anderson, K.,Vulpetti, A.,Rogel, O.,Cumin, F.,Ostermann, N.,Steinbacher, S.,Mac Sweeney, A.,Delgado, O.,Liao, S.M.,Randl, S.,Rudisser, S.,Dussauge, S.,Fettis, K.,Kieffer, L.,de Erkenez, A.,Yang, L.,Hartwieg, C.,Argikar, U.A.,La Bonte, L.R.,Newton, R.,Kansara, V.,Flohr, S.,Hommel, U.,Jaffee, B.,Maibaum, J. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. 2017 60 5717 5735 5NAW 28621538 Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide] 2017-02-28 2017-06-28 Lorthiois, E.,Anderson, K.,Vulpetti, A.,Rogel, O.,Cumin, F.,Ostermann, N.,Steinbacher, S.,Mac Sweeney, A.,Delgado, O.,Liao, S.M.,Randl, S.,Rudisser, S.,Dussauge, S.,Fettis, K.,Kieffer, L.,de Erkenez, A.,Yang, L.,Hartwieg, C.,Argikar, U.A.,La Bonte, L.R.,Newton, R.,Kansara, V.,Flohr, S.,Hommel, U.,Jaffee, B.,Maibaum, J. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. 2017 60 5717 5735 5NB6 28621538 Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] 2017-03-01 2017-06-28 Lorthiois, E.,Anderson, K.,Vulpetti, A.,Rogel, O.,Cumin, F.,Ostermann, N.,Steinbacher, S.,Mac Sweeney, A.,Delgado, O.,Liao, S.M.,Randl, S.,Rudisser, S.,Dussauge, S.,Fettis, K.,Kieffer, L.,de Erkenez, A.,Yang, L.,Hartwieg, C.,Argikar, U.A.,La Bonte, L.R.,Newton, R.,Kansara, V.,Flohr, S.,Hommel, U.,Jaffee, B.,Maibaum, J. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. 2017 60 5717 5735 5NB7 28621538 Complement factor D 2017-03-01 2017-06-28 Lorthiois, E.,Anderson, K.,Vulpetti, A.,Rogel, O.,Cumin, F.,Ostermann, N.,Steinbacher, S.,Mac Sweeney, A.,Delgado, O.,Liao, S.M.,Randl, S.,Rudisser, S.,Dussauge, S.,Fettis, K.,Kieffer, L.,de Erkenez, A.,Yang, L.,Hartwieg, C.,Argikar, U.A.,La Bonte, L.R.,Newton, R.,Kansara, V.,Flohr, S.,Hommel, U.,Jaffee, B.,Maibaum, J. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem. 2017 60 5717 5735 5Q0I 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0J 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0K 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0L 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0M 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0N 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0O 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0P 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0Q 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0R 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0S 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0T 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0U 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0V 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0W 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0X 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0Y 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q0Z 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q10 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q11 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q12 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q13 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q14 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q15 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q16 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q17 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q18 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q19 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1A 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1B 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1C 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1D 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1E 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1F 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1G 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1H 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5Q1I 29204945 Ligand binding to FARNESOID-X-RECEPTOR 2017-05-31 2017-07-05 Gaieb, Z.,Liu, S.,Gathiaka, S.,Chiu, M.,Yang, H.,Shao, C.,Feher, V.A.,Walters, W.P.,Kuhn, B.,Rudolph, M.G.,Burley, S.K.,Gilson, M.K.,Amaro, R.E. D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 2018 32 1 20 5N6H 28675161 Structure of the membrane integral lipoprotein N-acyltransferase Lnt from E. coli 2017-02-15 2017-07-12 Wiktor, M.,Weichert, D.,Howe, N.,Huang, C.Y.,Olieric, V.,Boland, C.,Bailey, J.,Vogeley, L.,Stansfeld, P.J.,Buddelmeijer, N.,Wang, M.,Caffrey, M. Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis. Nat Commun 2017 8 15952 15952 5N6L 28675161 Structure of the membrane integral lipoprotein N-acyltransferase Lnt C387A mutant from E. coli 2017-02-15 2017-07-12 Wiktor, M.,Weichert, D.,Howe, N.,Huang, C.Y.,Olieric, V.,Boland, C.,Bailey, J.,Vogeley, L.,Stansfeld, P.J.,Buddelmeijer, N.,Wang, M.,Caffrey, M. Structural insights into the mechanism of the membrane integral N-acyltransferase step in bacterial lipoprotein synthesis. Nat Commun 2017 8 15952 15952 5O0V crystal structure of E. coli GAP-DH by fortuitous crystallization as an impurity from a solution of human liver FBPase 2017-05-17 2017-07-12 Ruf, A.,Benz, J.,Rudolph, M.G. fortuitous crystallization of GAP-DH impurity from a solution of human liver FBPase To Be Published 0 0 0 0 5O4H 28682478 HcgC from Methanococcus maripaludis cocrystallized with SAM and pyridinol 2017-05-29 2017-07-19 Bai, L.,Wagner, T.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC. Angew. Chem. Int. Ed. Engl. 2017 56 10806 10809 5O4J 28682478 HcgC from Methanococcus maripaludis cocrystallized with SAH and pyridinol 2017-05-29 2017-07-19 Bai, L.,Wagner, T.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC. Angew. Chem. Int. Ed. Engl. 2017 56 10806 10809 5O4M 28682478 Fresh crystals of HcgC from Methanococcus maripaludis cocrystallized with SAH and pyridinol 2017-05-29 2017-07-19 Bai, L.,Wagner, T.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC. Angew. Chem. Int. Ed. Engl. 2017 56 10806 10809 5O4N 28682478 Apo HcgC from Methanococcus maripaludis soaked with SAH and pyridinol 2017-05-29 2017-07-19 Bai, L.,Wagner, T.,Xu, T.,Hu, X.,Ermler, U.,Shima, S. A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC. Angew. Chem. Int. Ed. Engl. 2017 56 10806 10809 5M6Q 28751378 Crystal Structure of Kutzneria albida transglutaminase 2016-10-25 2017-07-26 Steffen, W.,Ko, F.C.,Patel, J.,Lyamichev, V.,Albert, T.J.,Benz, J.,Rudolph, M.G.,Bergmann, F.,Streidl, T.,Kratzsch, P.,Boenitz-Dulat, M.,Oelschlaegel, T.,Schraeml, M. Discovery of a microbial transglutaminase enabling highly site-specific labeling of proteins. J. Biol. Chem. 2017 292 15622 15635 5NVK 28698298 Crystal structure of the human 4EHP-GIGYF1 complex 2017-05-04 2017-07-26 Peter, D.,Weber, R.,Sandmeir, F.,Wohlbold, L.,Helms, S.,Bawankar, P.,Valkov, E.,Igreja, C.,Izaurralde, E. GIGYF1/2 proteins use auxiliary sequences to selectively bind to 4EHP and repress target mRNA expression. Genes Dev. 2017 31 1147 1161 5NVL 28698298 Crystal structure of the human 4EHP-GIGYF2 complex 2017-05-04 2017-07-26 Peter, D.,Weber, R.,Sandmeir, F.,Wohlbold, L.,Helms, S.,Bawankar, P.,Valkov, E.,Igreja, C.,Izaurralde, E. GIGYF1/2 proteins use auxiliary sequences to selectively bind to 4EHP and repress target mRNA expression. Genes Dev. 2017 31 1147 1161 5NVM 28698298 Crystal structure of the human 4EHP-GIGYF2 complex lacking the auxiliary sequences 2017-05-04 2017-07-26 Peter, D.,Weber, R.,Sandmeir, F.,Wohlbold, L.,Helms, S.,Bawankar, P.,Valkov, E.,Igreja, C.,Izaurralde, E. GIGYF1/2 proteins use auxiliary sequences to selectively bind to 4EHP and repress target mRNA expression. Genes Dev. 2017 31 1147 1161 5NVN 28698298 Crystal structure of the human 4EHP-4E-BP1 complex 2017-05-04 2017-07-26 Peter, D.,Weber, R.,Sandmeir, F.,Wohlbold, L.,Helms, S.,Bawankar, P.,Valkov, E.,Igreja, C.,Izaurralde, E. GIGYF1/2 proteins use auxiliary sequences to selectively bind to 4EHP and repress target mRNA expression. Genes Dev. 2017 31 1147 1161 5OEH 23422566 Molecular tweezers modulate 14-3-3 protein-protein interactions. 2017-07-07 2017-07-26 Bier, D.,Rose, R.,Bravo-Rodriguez, K.,Bartel, M.,Ramirez-Anguita, J.M.,Dutt, S.,Wilch, C.,Klarner, F.G.,Sanchez-Garcia, E.,Schrader, T.,Ottmann, C. Molecular tweezers modulate 14-3-3 protein-protein interactions. Nat Chem 2013 5 234 239 5NUI 28874665 Crystal structure of SIVmac239 Nef in an ExxxLM endocytic sorting motif bound state 2017-04-30 2017-08-16 Manrique, S.,Sauter, D.,Horenkamp, F.A.,Lulf, S.,Yu, H.,Hotter, D.,Anand, K.,Kirchhoff, F.,Geyer, M. Endocytic sorting motif interactions involved in Nef-mediated downmodulation of CD4 and CD3. Nat Commun 2017 8 442 442 5WE8 28771350 Crystal structure of WNK1 in complex with N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide (compound 8) 2017-07-07 2017-08-16 Yamada, K.,Levell, J.,Yoon, T.,Kohls, D.,Yowe, D.,Rigel, D.F.,Imase, H.,Yuan, J.,Yasoshima, K.,DiPetrillo, K.,Monovich, L.,Xu, L.,Zhu, M.,Kato, M.,Jain, M.,Idamakanti, N.,Taslimi, P.,Kawanami, T.,Argikar, U.A.,Kunjathoor, V.,Xie, X.,Yagi, Y.I.,Iwaki, Y.,Robinson, Z.,Park, H.M. Optimization of Allosteric With-No-Lysine (WNK) Kinase Inhibitors and Efficacy in Rodent Hypertension Models. J. Med. Chem. 2017 60 7099 7107 5ODC 28818947 Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus at 2.3 A resolution 2017-07-05 2017-08-30 Wagner, T.,Koch, J.,Ermler, U.,Shima, S. Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction. Science 2017 357 699 703 5ODH 28818947 Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus soaked with heterodisulfide for 3.5 minutes 2017-07-05 2017-08-30 Wagner, T.,Koch, J.,Ermler, U.,Shima, S. Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction. Science 2017 357 699 703 5ODI 28818947 Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus cocrystallized with CoM-SH 2017-07-05 2017-08-30 Wagner, T.,Koch, J.,Ermler, U.,Shima, S. Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction. Science 2017 357 699 703 5ODQ 28818947 Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus soaked with bromoethanesulfonate. 2017-07-06 2017-08-30 Wagner, T.,Koch, J.,Ermler, U.,Shima, S. Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction. Science 2017 357 699 703 5ODR 28818947 Heterodisulfide reductase / [NiFe]-hydrogenase complex from Methanothermococcus thermolithotrophicus soaked with heterodisulfide for 2 minutes. 2017-07-06 2017-08-30 Wagner, T.,Koch, J.,Ermler, U.,Shima, S. Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction. Science 2017 357 699 703 5OKZ 28877463 Crystal Strucrure of the Mpp6 Exosome complex 2017-07-26 2017-08-30 Falk, S.,Bonneau, F.,Ebert, J.,Kogel, A.,Conti, E. Mpp6 Incorporation in the Nuclear Exosome Contributes to RNA Channeling through the Mtr4 Helicase. Cell Rep 2017 20 2279 2286 5P8X humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P8Y humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P8Z humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P90 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P91 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P92 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P93 humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P94 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A 2016-08-29 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P95 rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P96 rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P97 rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P98 rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P99 rat catechol O-methyltransferase in complex with N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.20A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9A rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9B rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9C rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9D rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9E rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A 2016-08-30 2017-08-30 Lerner, C.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5MTY 28834431 Dibenzosuberone inhibitor 8e in complex with p38 MAPK 2017-01-11 2017-09-06 Walter, N.M.,Wentsch, H.K.,Buhrmann, M.,Bauer, S.M.,Doring, E.,Mayer-Wrangowski, S.,Sievers-Engler, A.,Willemsen-Seegers, N.,Zaman, G.,Buijsman, R.,Lammerhofer, M.,Rauh, D.,Laufer, S.A. Design, Synthesis, and Biological Evaluation of Novel Type I(1)/2 p38 alpha MAP Kinase Inhibitors with Excellent Selectivity, High Potency, and Prolonged Target Residence Time by Interfering with the R-Spine. J. Med. Chem. 2017 60 8027 8054 5N92 28827714 Crystal Structure of Human IL-17AF 2017-02-24 2017-09-06 Goepfert, A.,Lehmann, S.,Wirth, E.,Rondeau, J.M. The human IL-17A/F heterodimer: a two-faced cytokine with unique receptor recognition properties. Sci Rep 2017 7 8906 8906 5NAN 28827714 Crystal Structure of human IL-17AF in complex with human IL-17RA 2017-02-28 2017-09-06 Goepfert, A.,Lehmann, S.,Wirth, E.,Rondeau, J.M. The human IL-17A/F heterodimer: a two-faced cytokine with unique receptor recognition properties. Sci Rep 2017 7 8906 8906 5O8U 28834017 Covalent Inhibitor 4b bound to the Lipid Pocket of p38alpha Mutant S252C 2017-06-14 2017-09-06 Buhrmann, M.,Hardick, J.,Weisner, J.,Quambusch, L.,Rauh, D. Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants. Angew. Chem. Int. Ed. Engl. 2017 56 13232 13236 5O8V 28834017 Covalent Inhibitor 4a bound to the Lipid Pocket of p38alpha Mutant S251C 2017-06-14 2017-09-06 Buhrmann, M.,Hardick, J.,Weisner, J.,Quambusch, L.,Rauh, D. Covalent Lipid Pocket Ligands Targeting p38 alpha MAPK Mutants. Angew. Chem. Int. Ed. Engl. 2017 56 13232 13236 5MFF 28864298 Designed armadillo repeat protein YIIIM5AII in complex with peptide (RR)5 2016-11-18 2017-09-13 Hansen, S.,Ernst, P.,Konig, S.L.B.,Reichen, C.,Ewald, C.,Nettels, D.,Mittl, P.R.E.,Schuler, B.,Pluckthun, A. Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol. 2018 201 108 117 5LTD Phosphate-bound Pichia angusta Atg18 2016-09-06 2017-09-20 Scacioc, A.,Kuhnel, K. Phopshate-bound Pichia angusta Atg18 To Be Published 0 0 0 0 5LTG Citrate-bound Pichia angusta Atg18 2016-09-06 2017-09-20 Scacioc, A.,Kuhnel, K. Citrate-bound Pichia angusta Atg18 To Be Published 0 0 0 0 5N63 28892510 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9c 2017-02-14 2017-09-20 Buhrmann, M.,Wiedemann, B.M.,Muller, M.P.,Hardick, J.,Ecke, M.,Rauh, D. Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE 2017 12 0 0 5N64 28892510 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g 2017-02-14 2017-09-20 Buhrmann, M.,Wiedemann, B.M.,Muller, M.P.,Hardick, J.,Ecke, M.,Rauh, D. Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE 2017 12 0 0 5N65 28892510 Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h 2017-02-14 2017-09-20 Buhrmann, M.,Wiedemann, B.M.,Muller, M.P.,Hardick, J.,Ecke, M.,Rauh, D. Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE 2017 12 0 0 5O83 28947947 Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors 2017-06-12 2017-09-20 Hoegenauer, K.,Soldermann, N.,Zecri, F.,Strang, R.S.,Graveleau, N.,Wolf, R.M.,Cooke, N.G.,Smith, A.B.,Hollingworth, G.J.,Blanz, J.,Gutmann, S.,Rummel, G.,Littlewood-Evans, A.,Burkhart, C. Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors. ACS Med Chem Lett 2017 8 975 980 5MBW 28923680 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 2016-11-09 2017-09-27 Ruderisch, N.,Schlatter, D.,Kuglstatter, A.,Guba, W.,Huber, S.,Cusulin, C.,Benz, J.,Rufer, A.C.,Hoernschemeyer, J.,Schweitzer, C.,Bulau, T.,Gartner, A.,Hoffmann, E.,Niewoehner, J.,Patsch, C.,Baumann, K.,Loetscher, H.,Kitas, E.,Freskgard, P.O. Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport. EBioMedicine 2017 24 76 92 5MCO 28923680 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE INHIBITOR GRL-8234 AND EXOSITE PEPTIDE 2016-11-10 2017-09-27 Ruderisch, N.,Schlatter, D.,Kuglstatter, A.,Guba, W.,Huber, S.,Cusulin, C.,Benz, J.,Rufer, A.C.,Hoernschemeyer, J.,Schweitzer, C.,Bulau, T.,Gartner, A.,Hoffmann, E.,Niewoehner, J.,Patsch, C.,Baumann, K.,Loetscher, H.,Kitas, E.,Freskgard, P.O. Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport. EBioMedicine 2017 24 76 92 5MCQ 28923680 CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH ACTIVE SITE AND EXOSITE BINDING PEPTIDE INHIBITOR 2016-11-10 2017-09-27 Ruderisch, N.,Schlatter, D.,Kuglstatter, A.,Guba, W.,Huber, S.,Cusulin, C.,Benz, J.,Rufer, A.C.,Hoernschemeyer, J.,Schweitzer, C.,Bulau, T.,Gartner, A.,Hoffmann, E.,Niewoehner, J.,Patsch, C.,Baumann, K.,Loetscher, H.,Kitas, E.,Freskgard, P.O. Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport. EBioMedicine 2017 24 76 92 5NP4 28910388 Beta domain of human transcobalamin bound to cyanocobalamin 2017-04-13 2017-09-27 Bloch, J.S.,Ruetz, M.,Krautler, B.,Locher, K.P. Structure of the human transcobalamin beta domain in four distinct states. PLoS ONE 2017 12 0 0 5NQU 28912485 Tubulin Darpin cryo structure 2017-04-21 2017-09-27 Weinert, T.,Olieric, N.,Cheng, R.,Brunle, S.,James, D.,Ozerov, D.,Gashi, D.,Vera, L.,Marsh, M.,Jaeger, K.,Dworkowski, F.,Panepucci, E.,Basu, S.,Skopintsev, P.,Dore, A.S.,Geng, T.,Cooke, R.M.,Liang, M.,Prota, A.E.,Panneels, V.,Nogly, P.,Ermler, U.,Schertler, G.,Hennig, M.,Steinmetz, M.O.,Wang, M.,Standfuss, J. Serial millisecond crystallography for routine room-temperature structure determination at synchrotrons. Nat Commun 2017 8 542 542 5NSA 28910388 Beta domain of human transcobalamin bound to Co-beta-[2-(2,4-difluorophenyl)ethinyl]cobalamin 2017-04-25 2017-09-27 Bloch, J.S.,Ruetz, M.,Krautler, B.,Locher, K.P. Structure of the human transcobalamin beta domain in four distinct states. PLoS ONE 2017 12 0 0 5N7X 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE EWVHPQFEQKAK 2017-02-21 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N89 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE GNSFDDWLASKG 2017-02-23 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N8B 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE AFPDYLAEYHGG 2017-02-23 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N8T 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN D-amino acid containing peptide Gdlwqheatwkkq 2017-02-24 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N8W 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN with D-amino acid containing peptide GGwhdeatwkpG 2017-02-24 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N99 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN with cyclic peptide NQpWQ 2017-02-24 2017-10-04 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5N8E 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE RDPAPAWAHGGG 2017-02-23 2017-10-11 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5O74 28960788 Crystal structure of human Rab1b covalently bound to the GEF domain of DrrA/SidM from Legionella pneumophila in the presence of GDP 2017-06-08 2017-10-11 Cigler, M.,Muller, T.G.,Horn-Ghetko, D.,von Wrisberg, M.K.,Fottner, M.,Goody, R.S.,Itzen, A.,Muller, M.P.,Lang, K. Proximity-Triggered Covalent Stabilization of Low-Affinity Protein Complexes In Vitro and In Vivo. Angew. Chem. Int. Ed. Engl. 2017 56 15737 15741 5OAQ 28960584 TEAD4 COMPLEXED WITH YAP PEPTIDE AND MYRISTATE (COVALENTLY BOUND) 2017-06-23 2017-10-11 Mesrouze, Y.,Meyerhofer, M.,Bokhovchuk, F.,Fontana, P.,Zimmermann, C.,Martin, T.,Delaunay, C.,Izaac, A.,Kallen, J.,Schmelzle, T.,Erdmann, D.,Chene, P. Effect of the acylation of TEAD4 on its interaction with co-activators YAP and TAZ. Protein Sci. 2017 26 2399 2409 5OLA 29033127 Structure of mitochondrial transcription elongation complex in complex with elongation factor TEFM 2017-07-27 2017-10-18 Hillen, H.S.,Parshin, A.V.,Agaronyan, K.,Morozov, Y.I.,Graber, J.J.,Chernev, A.,Schwinghammer, K.,Urlaub, H.,Anikin, M.,Cramer, P.,Temiakov, D. Mechanism of Transcription Anti-termination in Human Mitochondria. Cell 2017 171 1082 0 5N8J 28935886 CRYSTAL STRUCTURE OF STREPTAVIDIN WITH PEPTIDE D-amino acid containing peptide GyGlanvdessG 2017-02-23 2017-10-25 Lyamichev, V.I.,Goodrich, L.E.,Sullivan, E.H.,Bannen, R.M.,Benz, J.,Albert, T.J.,Patel, J.J. Stepwise Evolution Improves Identification of Diverse Peptides Binding to a Protein Target. Sci Rep 2017 7 12116 12116 5OGL 29058712 Structure of bacterial oligosaccharyltransferase PglB in complex with an acceptor peptide and an lipid-linked oligosaccharide analog 2017-07-13 2017-10-25 Napiorkowska, M.,Boilevin, J.,Sovdat, T.,Darbre, T.,Reymond, J.L.,Aebi, M.,Locher, K.P. Molecular basis of lipid-linked oligosaccharide recognition and processing by bacterial oligosaccharyltransferase. Nat. Struct. Mol. Biol. 2017 24 1100 1106 5OMC 29033322 Crystal structure of K. lactis Ddc2 N-terminus in complex with S. cerevisiae Rfa1 (K45E mutant) N-OB domain 2017-07-28 2017-10-25 Deshpande, I.,Seeber, A.,Shimada, K.,Keusch, J.J.,Gut, H.,Gasser, S.M. Structural Basis of Mec1-Ddc2-RPA Assembly and Activation on Single-Stranded DNA at Sites of Damage. Mol. Cell 2017 68 431 0 5MXO 28640363 Crystal structure of 14-3-3sigma and a p53 C-terminal 12-mer synthetic phosphopeptide stabilized by Fusicoccin-A 2017-01-24 2017-11-08 Doveston, R.G.,Kuusk, A.,Andrei, S.A.,Leysen, S.,Cao, Q.,Castaldi, M.P.,Hendricks, A.,Brunsveld, L.,Chen, H.,Boyd, H.,Ottmann, C. Small-molecule stabilization of the p53 - 14-3-3 protein-protein interaction. FEBS Lett. 2017 591 2449 2457 6ELE FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery 2017-09-28 2017-11-08 Benz, J.,Georges, G. AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery To Be Published 0 0 0 0 6ELJ FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery 2017-09-29 2017-11-08 Benz, J.,Georges, G. AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery To Be Published 0 0 0 0 6ELL FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery 2017-09-29 2017-11-08 Benz, J.,Georges, G. AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery To Be Published 0 0 0 0 6EMJ FAB Fragment. AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery 2017-10-02 2017-11-08 Benz, J.,Georges, G. AbVance: increasing our knowledge of antibody structural space to enable faster and better decision making in antibody drug discovery To Be Published 0 0 0 0 5M35 29039919 The molecular tweezer CLR01 stabilizes a disordered protein-protein interface 2016-10-14 2017-11-15 Bier, D.,Mittal, S.,Bravo-Rodriguez, K.,Sowislok, A.,Guillory, X.,Briels, J.,Heid, C.,Bartel, M.,Wettig, B.,Brunsveld, L.,Sanchez-Garcia, E.,Schrader, T.,Ottmann, C. The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface. J. Am. Chem. Soc. 2017 139 16256 16263 5M36 29039919 The molecular tweezer CLR01 stabilizes a disordered protein-protein interface 2016-10-14 2017-11-15 Bier, D.,Mittal, S.,Bravo-Rodriguez, K.,Sowislok, A.,Guillory, X.,Briels, J.,Heid, C.,Bartel, M.,Wettig, B.,Brunsveld, L.,Sanchez-Garcia, E.,Schrader, T.,Ottmann, C. The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface. J. Am. Chem. Soc. 2017 139 16256 16263 5M37 29039919 The molecular tweezer CLR01 stabilizes a disordered protein-protein interface 2016-10-14 2017-11-15 Bier, D.,Mittal, S.,Bravo-Rodriguez, K.,Sowislok, A.,Guillory, X.,Briels, J.,Heid, C.,Bartel, M.,Wettig, B.,Brunsveld, L.,Sanchez-Garcia, E.,Schrader, T.,Ottmann, C. The Molecular Tweezer CLR01 Stabilizes a Disordered Protein-Protein Interface. J. Am. Chem. Soc. 2017 139 16256 16263 5MZ3 29107542 P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide] 2017-01-30 2017-11-15 Smith, A.,Ni, Z.J.,Poon, D.,Huang, Z.,Chen, Z.,Zhang, Q.,Tandeske, L.,Merritt, H.,Shoemaker, K.,Chan, J.,Kaufman, S.,Huh, K.,Murray, J.,Appleton, B.A.,Cowan-Jacob, S.W.,Scheufler, C.,Kanazawa, T.,Jansen, J.M.,Stuart, D.,Shafer, C.M. Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors. Bioorg. Med. Chem. Lett. 2017 27 5221 5224 5NH3 29109273 CRYSTAL STRUCTURE OF THE Activin receptor type-2A LIGAND BINDING DOMAIN IN COMPLEX WITH BIMAGRUMAB FV 2017-03-21 2017-11-15 Morvan, F.,Rondeau, J.M.,Zou, C.,Minetti, G.,Scheufler, C.,Scharenberg, M.,Jacobi, C.,Brebbia, P.,Ritter, V.,Toussaint, G.,Koelbing, C.,Leber, X.,Schilb, A.,Witte, F.,Lehmann, S.,Koch, E.,Geisse, S.,Glass, D.J.,Lach-Trifilieff, E. Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy. Proc. Natl. Acad. Sci. U.S.A. 2017 114 12448 12453 5NHR 29109273 CRYSTAL STRUCTURE OF THE Activin receptor type-2B LIGAND BINDING DOMAIN IN COMPLEX WITH BIMAGRUMAB FV, CUBIC CRYSTAL FORM 2017-03-22 2017-11-15 Morvan, F.,Rondeau, J.-M.,Zou, C.,Minetti, G.,Scheufler, C.,Scharenberg, M.,Jacobi, C.,Brebbia, P.,Ritter, V.,Toussaint, G.,Koelbing, C.,Leber, X.,Schilb, A.,Witte, F.,Lehmann, S.,Koch, E.,Geisse, S.,Glass, D.J.,Lach-Trifilieff, E. Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy. Proc. Natl. Acad. Sci. U.S.A. 2017 114 12448 12453 5NHW 29109273 CRYSTAL STRUCTURE OF THE BIMAGRUMAB Fab 2017-03-22 2017-11-15 Morvan, F.,Rondeau, J.M.,Zou, C.,Minetti, G.,Scheufler, C.,Scharenberg, M.,Jacobi, C.,Brebbia, P.,Ritter, V.,Toussaint, G.,Koelbing, C.,Leber, X.,Schilb, A.,Witte, F.,Lehmann, S.,Koch, E.,Geisse, S.,Glass, D.J.,Lach-Trifilieff, E. Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy. Proc. Natl. Acad. Sci. U.S.A. 2017 114 12448 12453 5P9N humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9O humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9P humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9Q humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9R humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9S humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9T humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9U humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9V humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9W rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9X humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9Y humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5P9Z humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA0 humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA1 rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA2 humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA3 humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA4 humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA5 humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA6 humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5PA7 humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol 2016-10-19 2017-11-22 Lerner, C.,Jakob-Roetne, R.,Groebke-Zbinden, K.,Buettelmann, B.,Rudolph, M.G. Crystal Structure of a COMT complex To be published 0 0 0 0 5OL2 29146947 The electron transferring flavoprotein/butyryl-CoA dehydrogenase complex from Clostridium difficile 2017-07-26 2017-11-29 Demmer, J.K.,Pal Chowdhury, N.,Selmer, T.,Ermler, U.,Buckel, W. The semiquinone swing in the bifurcating electron transferring flavoprotein/butyryl-CoA dehydrogenase complex from Clostridium difficile. Nat Commun 2017 8 1577 1577 5J20 29273709 HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide 2016-03-29 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J27 29273709 HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide 2016-03-29 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J64 29273709 Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one 2016-04-04 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J6L 29273709 Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide 2016-04-05 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J6M 29273709 Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide 2016-04-05 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J6N 29273709 Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide 2016-04-05 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J80 29273709 Crystal Structure of Apo Hsp90-alpha N-domain L107A mutant 2016-04-07 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun 2017 8 2276 2276 5J82 29273709 Crystal Structure of Hsp90-alpha N-domain in complex 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-isopropyl-N-methyl-benzenesulfonamide 2016-04-07 2017-12-06 Amaral, M.,Kokh, D.B.,Bomke, J.,Wegener, A.,Buchstaller, H.P.,Eggenweiler, H.M.,Matias, P.,Sirrenberg, C.,Wade, R.C.,Frech, M. Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. 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Macromol. 2018 111 1194 1205 6FFN 29433930 Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors 2018-01-08 2018-02-21 Namoto, K.,Sirockin, F.,Sellner, H.,Wiesmann, C.,Villard, F.,Moreau, R.J.,Valeur, E.,Paulding, S.C.,Schleeger, S.,Schipp, K.,Loup, J.,Andrews, L.,Swale, R.,Robinson, M.,Farady, C.J. Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors. Bioorg. Med. Chem. Lett. 2018 28 906 909 6FFS 29433930 Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors 2018-01-09 2018-02-21 Namoto, K.,Sirockin, F.,Sellner, H.,Wiesmann, C.,Villard, F.,Moreau, R.J.,Valeur, E.,Paulding, S.C.,Schleeger, S.,Schipp, K.,Loup, J.,Andrews, L.,Swale, R.,Robinson, M.,Farady, C.J. Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors. Bioorg. Med. Chem. 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Cell 2018 69 979 0 5N19 Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide 2017-02-05 2018-02-28 Lin, D.,Zhang, L.,Kusov, Y.,Nian, Y.,Ma, Q.,Wang, J.,Leyssen, P.,Lanko, K.,Neyts, J.,de Wilde, A.,Snijder, E.J.,Liu, H.,Hilgenfeld, R. Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication To Be Published 0 0 0 0 5N4A 29658880 Crystal structure of Chlamydomonas IFT80 2017-02-10 2018-02-28 Taschner, M.,Lorentzen, A.,Mourao, A.,Collins, T.,Freke, G.M.,Moulding, D.,Basquin, J.,Jenkins, D.,Lorentzen, E. Crystal structure of intraflagellar transport protein 80 reveals a homo-dimer required for ciliogenesis. Elife 2018 7 0 0 6FEK 29434222 Oncogenic point mutation of RET receptor tyrosine kinase 2018-01-02 2018-02-28 Nakaoku, T.,Kohno, T.,Araki, M.,Niho, S.,Chauhan, R.,Knowles, P.P.,Tsuchihara, K.,Matsumoto, S.,Shimada, Y.,Mimaki, S.,Ishii, G.,Ichikawa, H.,Nagatoishi, S.,Tsumoto, K.,Okuno, Y.,Yoh, K.,McDonald, N.Q.,Goto, K. A secondary RET mutation in the activation loop conferring resistance to vandetanib. Nat Commun 2018 9 625 625 5M89 29547724 Spliceosome component 2016-10-28 2018-03-14 de Moura, T.R.,Mozaffari-Jovin, S.,Szabo, C.Z.K.,Schmitzova, J.,Dybkov, O.,Cretu, C.,Kachala, M.,Svergun, D.,Urlaub, H.,Luhrmann, R.,Pena, V. Prp19/Pso4 Is an Autoinhibited Ubiquitin Ligase Activated by Stepwise Assembly of Three Splicing Factors. Mol. Cell 2018 69 979 0 6ENQ 29446942 Structure of human PPAR gamma LBD in complex with Lanifibranor (IVA337) 2017-10-06 2018-03-14 Boubia, B.,Poupardin, O.,Barth, M.,Binet, J.,Peralba, P.,Mounier, L.,Jacquier, E.,Gauthier, E.,Lepais, V.,Chatar, M.,Ferry, S.,Thourigny, A.,Guillier, F.,Llacer, J.,Amaudrut, J.,Dodey, P.,Lacombe, O.,Masson, P.,Montalbetti, C.,Wettstein, G.,Luccarini, J.M.,Legendre, C.,Junien, J.L.,Broqua, P. Design, Synthesis, and Evaluation of a Novel Series of Indole Sulfonamide Peroxisome Proliferator Activated Receptor (PPAR) alpha / gamma / delta Triple Activators: Discovery of Lanifibranor, a New Antifibrotic Clinical Candidate. J. Med. Chem. 2018 61 2246 2265 6FCP 29476007 Crystal structure of 14-3-3 sigma in complex with Shroom3 P1244L 2017-12-20 2018-03-14 Prokop, J.W.,Yeo, N.C.,Ottmann, C.,Chhetri, S.B.,Florus, K.L.,Ross, E.J.,Sosonkina, N.,Link, B.A.,Freedman, B.I.,Coppola, C.J.,McDermott-Roe, C.,Leysen, S.,Milroy, L.G.,Meijer, F.A.,Geurts, A.M.,Rauscher, F.J.,Ramaker, R.,Flister, M.J.,Jacob, H.J.,Mendenhall, E.M.,Lazar, J. Characterization of Coding/Noncoding Variants forSHROOM3in Patients with CKD. J. Am. Soc. Nephrol. 2018 29 1525 1535 5NAT 28621538 Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] 2017-02-28 2018-03-21 Lorthiois, E.,Anderson, K.,Vulpetti, A.,Rogel, O.,Cumin, F.,Ostermann, N.,Steinbacher, S.,Mac Sweeney, A.,Delgado, O.,Liao, S.M.,Randl, S.,Rudisser, S.,Dussauge, S.,Fettis, K.,Kieffer, L.,de Erkenez, A.,Yang, L.,Hartwieg, C.,Argikar, U.A.,La Bonte, L.R.,Newton, R.,Kansara, V.,Flohr, S.,Hommel, U.,Jaffee, B.,Maibaum, J. Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J.Med.Chem. 2017 60 5717 5735 6FKW 29524328 Europium-containing methanol dehydrogenase 2018-01-24 2018-03-21 Jahn, B.,Pol, A.,Lumpe, H.,Barends, T.,Dietl, A.,Hogendoorn, C.,Op den Camp, H.,Daumann, L. 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HMO binding ABC-transporter associated Solute Binding Protein, Blon_2347 From Bifidobacterium longum infantis ATCC 15697 Not published 0 0 0 0 5NUD 30108871 FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527 2017-04-29 2018-04-04 Fairhurst, R.A.,Knoepfel, T.,Leblanc, C.,Buschmann, N.,Gaul, C.,Blank, J.,Galuba, I.,Trappe, J.,Zou, C.,Voshol, J.,Genick, C.,Brunet-Lefeuvre, P.,Bitsch, F.,Graus-Porta, D.,Furet, P. Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region. Medchemcomm 2017 8 1604 1613 5NWZ 30108871 FIBROBLAST GROWTH FACTOR RECEPTOR 4 KINASE DOMAIN (449-753) IN COMPLEX WITH IRREVERSIBLE LIGAND CGA159527 2017-05-09 2018-04-04 Fairhurst, R.A.,Knoepfel, T.,Leblanc, C.,Buschmann, N.,Gaul, C.,Blank, J.,Galuba, I.,Trappe, J.,Zou, C.,Voshol, J.,Genick, C.,Brunet-Lefeuvre, P.,Bitsch, F.,Graus-Porta, D.,Furet, P. 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Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface. Protein Sci. 2018 27 1810 1820 6GEC 30058229 TEAD4 (216-434) COMPLEXED WITH YAP PEPTIDE (60-100);S94A AND MYRISTOATE (COVALENTLY BOUND) AT 1.70A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA 2018-04-26 2018-09-19 Mesrouze, Y.,Bokhovchuk, F.,Izaac, A.,Meyerhofer, M.,Zimmermann, C.,Fontana, P.,Schmelzle, T.,Erdmann, D.,Furet, P.,Kallen, J.,Chene, P. Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface. Protein Sci. 2018 27 1810 1820 6GEE 30058229 TEAD4 (216-434);E263A COMPLEXED WITH YAP PEPTIDE (60-100); S94A AND MYRISTOATE (COVALENTLY BOUND) AT 1.96A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA 2018-04-26 2018-09-19 Mesrouze, Y.,Bokhovchuk, F.,Izaac, A.,Meyerhofer, M.,Zimmermann, C.,Fontana, P.,Schmelzle, T.,Erdmann, D.,Furet, P.,Kallen, J.,Chene, P. Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface. Protein Sci. 2018 27 1810 1820 6GEG 30058229 TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100); S94A AND MYRISTOATE (COVALENTLY BOUND) AT 2.23A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA 2018-04-26 2018-09-19 Mesrouze, Y.,Bokhovchuk, F.,Izaac, A.,Meyerhofer, M.,Zimmermann, C.,Fontana, P.,Schmelzle, T.,Erdmann, D.,Furet, P.,Kallen, J.,Chene, P. Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface. Protein Sci. 2018 27 1810 1820 6GEI 30058229 TEAD4 (216-434);E263A+Y429F COMPLEXED WITH YAP PEPTIDE (60- 100);S94A AND MYRISTOATE (COVALENTLY BOUND TO LYS344, NOT CYS367!) AT 1.65A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA 2018-04-26 2018-09-19 Mesrouze, Y.,Bokhovchuk, F.,Izaac, A.,Meyerhofer, M.,Zimmermann, C.,Fontana, P.,Schmelzle, T.,Erdmann, D.,Furet, P.,Kallen, J.,Chene, P. 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Soc. 2018 140 14498 14510 6EU4 Structure of Acinetobacter phage vb_AbaP_AS12 gp42 tailspike 2017-10-27 2018-11-07 Taylor, N.M.I.,Shneider, M.M.,Leiman, P.G. Structure of Acinetobacter phage vb_AbaP_AS12 gp42 tailspike To Be Published 0 0 0 0 6GM0 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E279Q 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM1 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282A 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM2 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282D 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM3 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant R286A 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM4 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant S319A 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM5 30413719 [FeFe]-hydrogenase HydA1 from Chlamydomonas reinhardtii,variant E141A 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM6 30413719 [FeFe]-hydrogenase HydA1 from Chlamydomonas reinhardtii,variant E141Q 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GM8 30413719 [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant E282Q 2018-05-24 2018-11-07 Duan, J.,Senger, M.,Esselborn, J.,Engelbrecht, V.,Wittkamp, F.,Apfel, U.P.,Hofmann, E.,Stripp, S.T.,Happe, T.,Winkler, M. Crystallographic and spectroscopic assignment of the proton transfer pathway in [FeFe]-hydrogenases. Nat Commun 2018 9 4726 4726 6GU5 30367742 Mosto containing the core POM clusters 2018-06-19 2018-11-07 Poppe, J.,Brunle, S.,Hail, R.,Wiesemann, K.,Schneider, K.,Ermler, U. The Molybdenum Storage Protein: A soluble ATP hydrolysis-dependent molybdate pump. FEBS J. 2018 285 4602 4616 6GUJ 30367742 Molybdenum storage protein with two occupied ATP binding sites 2018-06-19 2018-11-07 Poppe, J.,Brunle, S.,Hail, R.,Wiesemann, K.,Schneider, K.,Ermler, U. The Molybdenum Storage Protein: A soluble ATP hydrolysis-dependent molybdate pump. 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Biochem. 2018 189 172 179 6H74 30278367 The molybdenum storage protein - L131H 2018-07-30 2018-11-14 Brunle, S.,Poppe, J.,Hail, R.,Demmer, U.,Ermler, U. The molybdenum storage protein - A bionanolab for creating experimentally alterable polyoxomolybdate clusters. J. Inorg. Biochem. 2018 189 172 179 6H8H 30278367 Molybdenum storage protein - in a recombinant and in vivo-like form 2018-08-02 2018-11-14 Brunle, S.,Poppe, J.,Hail, R.,Demmer, U.,Ermler, U. The molybdenum storage protein - A bionanolab for creating experimentally alterable polyoxomolybdate clusters. J. Inorg. Biochem. 2018 189 172 179 6HU6 30456389 Structure of ARF1 RNA 2018-10-05 2018-11-21 Lazzaretti, D.,Bandholz-Cajamarca, L.,Emmerich, C.,Schaaf, K.,Basquin, C.,Irion, U.,Bono, F. The crystal structure of Staufen1 in complex with a physiological RNA sheds light on substrate selectivity. Life Sci Alliance 2018 1 0 0 6FER 30452219 Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide 2018-01-03 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FEW 30452219 DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.440A, P1211, Rfree=24.1% 2018-01-03 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FEX 30452219 DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% 2018-01-03 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FIL 30452219 DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% 2018-01-19 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FIN 30452219 DDR1, 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1H-indazole-5-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 1.670A, P1211, Rfree=22.8% 2018-01-19 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FIO 30452219 DDR1, 2-[1'-(1H-indazole-5-carbonyl)-4-methyl-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.990A, P6522, Rfree=27.7% 2018-01-19 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6FIQ 30452219 DDR1, 1-(1H-indazole-5-carbonyl)-5'-methoxy-1'-[2-oxo-2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one, 1.790A, P212121, Rfree=23.8% 2018-01-19 2018-11-28 Richter, H.,Satz, A.L.,Bedoucha, M.,Buettelmann, B.,Petersen, A.C.,Harmeier, A.,Hermosilla, R.,Hochstrasser, R.,Burger, D.,Gsell, B.,Gasser, R.,Huber, S.,Hug, M.N.,Kocer, B.,Kuhn, B.,Ritter, M.,Rudolph, M.G.,Weibel, F.,Molina-David, J.,Kim, J.J.,Santos, J.V.,Stihle, M.,Georges, G.J.,Bonfil, R.D.,Fridman, R.,Uhles, S.,Moll, S.,Faul, C.,Fornoni, A.,Prunotto, M. DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome. Acs Chem.Biol. 2019 14 37 49 6GX4 30367742 The molybdenum storage protein: with ATP/Mn2+ and with POM clusters formed under in vitro conditions 2018-06-26 2018-12-05 Poppe, J.,Brunle, S.,Hail, R.,Wiesemann, K.,Schneider, K.,Ermler, U. The Molybdenum Storage Protein: A soluble ATP hydrolysis-dependent molybdate pump. FEBS J. 2018 285 4602 4616 6H6W 30278367 Molybdenum storage protein- H156A 2018-07-30 2018-12-05 Brunle, S.,Poppe, J.,Hail, R.,Demmer, U.,Ermler, U. The molybdenum storage protein - A bionanolab for creating experimentally alterable polyoxomolybdate clusters. J. Inorg. Biochem. 2018 189 172 179 6EZR Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase from Vibrio harveyi 2017-11-16 2018-12-12 Meekrathok, P.,Porfetye, A.T.,Burger, M.,Vetter, I.R.,Suginta, W. Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase from Vibrio harveyi To Be Published 0 0 0 0 6EZS Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase from Vibrio harveyi in complex with N-acetylglucosamine 2017-11-16 2018-12-12 Meekrathok, P.,Porfetye, A.T.,Burger, M.,Vetter, I.R.,Suginta, W. Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase from Vibrio harveyi To Be Published 0 0 0 0 6EZT Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase D437A inactive mutant from Vibrio harveyi 2017-11-16 2018-12-12 Meekrathok, P.,Porfetye, A.T.,Burger, M.,Vetter, I.R.,Suginta, W. Crystal structure of GH20 Exo beta-N-Acetylglucosaminidase from Vibrio harveyi To Be Published 0 0 0 0 6F7G Tryptophan Repressor TrpR from E.coli with 5-Methyltryptamine 2017-12-08 2018-12-19 Stiel, A.C.,Shanmugaratnam, S.,Hocker, B. Tryptophan Repressor TrpR: A ligand specificity study To Be Published 0 0 0 0 6F7I 30692685 human MALT1(329-728) IN COMPLEX WITH MLT-747 2017-12-09 2019-01-02 Quancard, J.,Klein, T.,Fung, S.Y.,Renatus, M.,Hughes, N.,Israel, L.,Priatel, J.J.,Kang, S.,Blank, M.A.,Viner, R.I.,Blank, J.,Schlapbach, A.,Erbel, P.,Kizhakkedathu, J.,Villard, F.,Hersperger, R.,Turvey, S.E.,Eder, J.,Bornancin, F.,Overall, C.M. An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient. Nat. Chem. Biol. 2019 15 304 313 5PZQ Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid 2017-04-16 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid To be published 0 0 0 0 5PZR Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea 2017-04-11 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[3-[3-[(3-chlorophenyl)sulfonylcarbamoylamino]propoxy]propyl]urea To be published 0 0 0 0 5PZS Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea 2017-04-11 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[6-[(3-chlorophenyl)sulfonylcarbamoylamino]hexyl]urea To be published 0 0 0 0 5PZT Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethyl-4-phenylphenyl)sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3-ethyl-4-phenylphenyl)sulfonylurea To be published 0 0 0 0 5PZU Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor [5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid To be published 0 0 0 0 5PZV Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromopyridin-2-yl)-3-(4-chlorophenyl)sulfonylurea 2017-04-11 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromopyridin-2-yl)-3-(4-chlorophenyl)sulfonylurea To be published 0 0 0 0 5PZW Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea 2017-04-16 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(3-chlorophenyl)sulfonyl-3-[5-[(3-chlorophenyl)sulfonylcarbamoylamino]pentyl]urea To be published 0 0 0 0 5PZX Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methoxy-3-(2-methylpropyl)phenyl]sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-methoxy-3-(2-methylpropyl)phenyl]sulfonylurea To be published 0 0 0 0 5PZY Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(2-chlorophenyl)sulfonylurea To be published 0 0 0 0 5PZZ Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3,4-dichlorophenyl)sulfonylurea 2017-04-28 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-(3,4-dichlorophenyl)sulfonylurea To be published 0 0 0 0 5Q01 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(4,5-dichloro-2-methylpyrazol-3-yl)oxyphenyl]sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(4,5-dichloro-2-methylpyrazol-3-yl)oxyphenyl]sulfonylurea To be published 0 0 0 0 5Q02 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonylurea To be published 0 0 0 0 5Q03 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methylpropyl)thiophen-2-yl]sulfonylurea To be published 0 0 0 0 5Q04 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-5-chlorothiophen-2-yl)sulfonyl-3-(5-bromo-1,3-thiazol-2-yl)urea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-5-chlorothiophen-2-yl)sulfonyl-3-(5-bromo-1,3-thiazol-2-yl)urea To be published 0 0 0 0 5Q05 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea 2017-04-20 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea To be published 0 0 0 0 5Q06 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylurea To be published 0 0 0 0 5Q07 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea 2017-04-16 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-6-morpholin-4-ylpyridin-2-yl)-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea To be published 0 0 0 0 5Q08 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromo-1,3-thiazol-2-yl)urea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(1-benzothiophen-3-ylsulfonyl)-3-(5-bromo-1,3-thiazol-2-yl)urea To be published 0 0 0 0 5Q09 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-[4-bromo-6-(carbamoylamino)pyridin-2-yl]-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea 2017-04-16 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-[4-bromo-6-(carbamoylamino)pyridin-2-yl]-3-[5-(2-methoxyethyl)-4-methylthiophen-2-yl]sulfonylurea To be published 0 0 0 0 5Q0A Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea 2017-04-11 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(difluoromethoxy)phenyl]sulfonylurea To be published 0 0 0 0 5Q0B Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(4-bromo-3-methyl-1,2-thiazol-5-yl)-3-(3-methylphenyl)sulfonylurea To be published 0 0 0 0 5Q0C Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylurea and with fructose-2,6-diphosphate 2017-04-18 2019-01-09 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-bromo-1,3-thiazol-2-yl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonylurea and with f2,6p To be published 0 0 0 0 6HUY 30600878 HmdII from Desulfurobacterium thermolithotrophum reconstitued with Fe-guanylylpyridinol (FeGP) cofactor and co-crystallized with methenyl-tetrahydrofolate form A 2018-10-09 2019-01-09 Watanabe, T.,Wagner, T.,Huang, G.,Kahnt, J.,Ataka, K.,Ermler, U.,Shima, S. The Bacterial [Fe]-Hydrogenase Paralog HmdII Uses Tetrahydrofolate Derivatives as Substrates. Angew. Chem. Int. Ed. Engl. 2019 58 3506 3510 5Q00 Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-[3-[(5-bromo-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methylindol-7-yl]oxyacetamide 2017-04-18 2019-01-16 Ruf, A.,Joseph, C.,Alker, A.,Banner, D.,Tetaz, T.,Benz, J.,Kuhn, B.,Rudolph, M.G. Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 2-[3-[(5-bromo-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methylindol-7-yl]oxyacetamide To be published 0 0 0 0 6GJK 30611847 A degradation product of PD 404182 (P2742) bound to Histone Deacetylase-like Amidohydrolase 2018-05-16 2019-01-16 Muth, M.,Jansch, N.,Kopranovic, A.,Kramer, A.,Wossner, N.,Jung, M.,Kirschhofer, F.,Meyer-Almes, F.J. Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine. Biochim Biophys Acta Gen Subj 2019 1863 577 585 6GTY 30543411 Crystal structure of the FimH lectin domain from E.coli K12 in complex with the dimannoside Man(alpha1-6)Man 2018-06-19 2019-01-16 Sauer, M.M.,Jakob, R.P.,Luber, T.,Canonica, F.,Navarra, G.,Ernst, B.,Unverzagt, C.,Maier, T.,Glockshuber, R. Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets. J.Am.Chem.Soc. 2019 141 936 944 6EKP Tryptophan Repressor TrpR from E.coli variant T44L T81M S88Y with Indole-3-acetic acid as ligand 2017-09-26 2019-01-30 Herud-Sikimic, O.,Stiel, A.C.,Kolb, M.,Shanmugaratnam, S.,Berendzen, K.W.,Feldhaus, C.,Hocker, B.,Juergens, G. A biosensor for the direct visualization of auxin Nature 2021 0 0 0 6ERJ 31126987 Self-complemented FimA subunit from Salmonella enterica 2017-10-18 2019-01-30 Zyla, D.S.,Prota, A.E.,Capitani, G.,Glockshuber, R. Alternative folding to a monomer or homopolymer is a common feature of the type 1 pilus subunit FimA from enteroinvasive bacteria. J.Biol.Chem. 2019 294 10553 10563 6FAL Tryptophan Repressor TrpR from E.coli with 3-Indolepropionic acid as ligand 2017-12-15 2019-01-30 Stiel, A.C.,Shanmugaratnam, S.,Hocker, B. Tryptophan Repressor TrpR from E.coli: A ligand binding study To Be Published 0 0 0 0 6FRH 30713635 Crystal structure of Ssp DnaB Mini-Intein variant M86 2018-02-15 2019-01-30 Friedel, K.,Popp, M.A.,Matern, J.C.J.,Gazdag, E.M.,Thiel, I.V.,Volkmann, G.,Blankenfeldt, W.,Mootz, H.D. A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine. Chem Sci 2019 10 239 251 6GC5 30718402 Molecular basis for AU-rich element recognition and dimerization by the HuR C-terminal RRM 2018-04-17 2019-01-30 Ripin, N.,Boudet, J.,Duszczyk, M.M.,Hinniger, A.,Faller, M.,Krepl, M.,Gadi, A.,Schneider, R.J.,Sponer, J.,Meisner-Kober, N.C.,Allain, F.H. Molecular basis for AU-rich element recognition and dimerization by the HuR C-terminal RRM. Proc. Natl. Acad. Sci. U.S.A. 2019 116 2935 2944 6EJW Tryptophan Repressor TrpR from E.coli wildtype with Indole-3-acetic acid as ligand 2017-09-23 2019-02-06 Herud-Sikimic, O.,Stiel, A.C.,Kolb, M.,Shanmugaratnam, S.,Berendzen, K.W.,Feldhaus, C.,Hocker, B.,Juergens, G. A biosensor for the direct visualization of auxin Nature 2021 0 0 0 6EJZ Tryptophan Repressor TrpR from E.coli variant S88Y with Indole-3-acetic acid as ligand 2017-09-24 2019-02-06 Herud-Sikimic, O.,Stiel, A.C.,Kolb, M.,Shanmugaratnam, S.,Berendzen, K.W.,Feldhaus, C.,Hocker, B.,Juergens, G. A biosensor for the direct visualization of auxin Nature 2021 0 0 0 6ELF Tryptophan Repressor TrpR from E.coli variant M42F T44L T81I S88Y with Indole-3-acetic acid as ligand 2017-09-28 2019-02-06 Herud-Sikimic, O.,Stiel, A.C.,Kolb, M.,Shanmugaratnam, S.,Berendzen, K.W.,Feldhaus, C.,Hocker, B.,Juergens, G. 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J.Med.Chem. 2021 64 2205 2227 7AH6 33557523 Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 2020-09-24 2021-02-17 Rohrig, U.F.,Majjigapu, S.R.,Reynaud, A.,Pojer, F.,Dilek, N.,Reichenbach, P.,Ascencao, K.,Irving, M.,Coukos, G.,Vogel, P.,Michielin, O.,Zoete, V. Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors. J.Med.Chem. 2021 64 2205 2227 7AUZ 33592148 LTA4 hydrolase in complex with compound LYS006 2020-11-03 2021-02-17 Markert, C.,Thoma, G.,Srinivas, H.,Bollbuck, B.,Luond, R.M.,Miltz, W.,Walchli, R.,Wolf, R.,Hinrichs, J.,Bergsdorf, C.,Azzaoui, K.,Penno, C.A.,Klein, K.,Wack, N.,Jager, P.,Hasler, F.,Beerli, C.,Loetscher, P.,Dawson, J.,Wieczorek, G.,Numao, S.,Littlewood-Evans, A.,Rohn, T.A. Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem. 2021 64 1889 1903 7AV0 33592148 LTA4 hydrolase in complex with compound R(13) 2020-11-03 2021-02-17 Markert, C.,Thoma, G.,Srinivas, H.,Bollbuck, B.,Luond, R.M.,Miltz, W.,Walchli, R.,Wolf, R.,Hinrichs, J.,Bergsdorf, C.,Azzaoui, K.,Penno, C.A.,Klein, K.,Wack, N.,Jager, P.,Hasler, F.,Beerli, C.,Loetscher, P.,Dawson, J.,Wieczorek, G.,Numao, S.,Littlewood-Evans, A.,Rohn, T.A. Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem. 2021 64 1889 1903 7AV1 33592148 LTA4 hydrolase in complex with fragment2 2020-11-03 2021-02-17 Markert, C.,Thoma, G.,Srinivas, H.,Bollbuck, B.,Luond, R.M.,Miltz, W.,Walchli, R.,Wolf, R.,Hinrichs, J.,Bergsdorf, C.,Azzaoui, K.,Penno, C.A.,Klein, K.,Wack, N.,Jager, P.,Hasler, F.,Beerli, C.,Loetscher, P.,Dawson, J.,Wieczorek, G.,Numao, S.,Littlewood-Evans, A.,Rohn, T.A. Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem. 2021 64 1889 1903 7AV2 33592148 LTA4 hydrolase in complex with fragment1 2020-11-03 2021-02-17 Markert, C.,Thoma, G.,Srinivas, H.,Bollbuck, B.,Luond, R.M.,Miltz, W.,Walchli, R.,Wolf, R.,Hinrichs, J.,Bergsdorf, C.,Azzaoui, K.,Penno, C.A.,Klein, K.,Wack, N.,Jager, P.,Hasler, F.,Beerli, C.,Loetscher, P.,Dawson, J.,Wieczorek, G.,Numao, S.,Littlewood-Evans, A.,Rohn, T.A. Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A 4 Hydrolase. J.Med.Chem. 2021 64 1889 1903 6YF0 33894161 FKBP12 in complex with the BMP potentiator compound 9 at 1.55 A resolution 2020-03-25 2021-03-10 Larraufie, M.H.,Gao, X.,Xia, X.,Devine, P.J.,Kallen, J.,Liu, D.,Michaud, G.,Harsch, A.,Savage, N.,Ding, J.,Tan, K.,Mihalic, M.,Roggo, S.,Canham, S.M.,Bushell, S.M.,Krastel, P.,Gao, J.,Izaac, A.,Altinoglu, E.,Lustenberger, P.,Salcius, M.,Harbinski, F.,Williams, E.T.,Zeng, L.,Loureiro, J.,Cong, F.,Fryer, C.J.,Klickstein, L.,Tallarico, J.A.,Jain, R.K.,Rothman, D.M.,Wang, S. Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol 2021 28 1271 0 6YF1 33894161 FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution 2020-03-25 2021-03-10 Larraufie, M.H.,Gao, X.,Xia, X.,Devine, P.J.,Kallen, J.,Liu, D.,Michaud, G.,Harsch, A.,Savage, N.,Ding, J.,Tan, K.,Mihalic, M.,Roggo, S.,Canham, S.M.,Bushell, S.M.,Krastel, P.,Gao, J.,Izaac, A.,Altinoglu, E.,Lustenberger, P.,Salcius, M.,Harbinski, F.,Williams, E.T.,Zeng, L.,Loureiro, J.,Cong, F.,Fryer, C.J.,Klickstein, L.,Tallarico, J.A.,Jain, R.K.,Rothman, D.M.,Wang, S. Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol 2021 28 1271 0 6YF2 33894161 FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution 2020-03-25 2021-03-10 Larraufie, M.H.,Gao, X.,Xia, X.,Devine, P.J.,Kallen, J.,Liu, D.,Michaud, G.,Harsch, A.,Savage, N.,Ding, J.,Tan, K.,Mihalic, M.,Roggo, S.,Canham, S.M.,Bushell, S.M.,Krastel, P.,Gao, J.,Izaac, A.,Altinoglu, E.,Lustenberger, P.,Salcius, M.,Harbinski, F.,Williams, E.T.,Zeng, L.,Loureiro, J.,Cong, F.,Fryer, C.J.,Klickstein, L.,Tallarico, J.A.,Jain, R.K.,Rothman, D.M.,Wang, S. Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol 2021 28 1271 0 6YF3 33894161 FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution 2020-03-25 2021-03-10 Larraufie, M.H.,Gao, X.,Xia, X.,Devine, P.J.,Kallen, J.,Liu, D.,Michaud, G.,Harsch, A.,Savage, N.,Ding, J.,Tan, K.,Mihalic, M.,Roggo, S.,Canham, S.M.,Bushell, S.M.,Krastel, P.,Gao, J.,Izaac, A.,Altinoglu, E.,Lustenberger, P.,Salcius, M.,Harbinski, F.,Williams, E.T.,Zeng, L.,Loureiro, J.,Cong, F.,Fryer, C.J.,Klickstein, L.,Tallarico, J.A.,Jain, R.K.,Rothman, D.M.,Wang, S. Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol 2021 28 1271 0 7L24 33738073 HPK1 IN COMPLEX WITH COMPOUND 11 2020-12-16 2021-03-17 Yu, E.C.,Methot, J.L.,Fradera, X.,Lesburg, C.A.,Lacey, B.M.,Siliphaivanh, P.,Liu, P.,Smith, D.M.,Xu, Z.,Piesvaux, J.A.,Kawamura, S.,Xu, H.,Miller, J.R.,Bittinger, M.,Pasternak, A. Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett. 2021 12 459 466 7L25 33738073 HPK1 IN COMPLEX WITH COMPOUND 18 2020-12-16 2021-03-17 Yu, E.C.,Methot, J.L.,Fradera, X.,Lesburg, C.A.,Lacey, B.M.,Siliphaivanh, P.,Liu, P.,Smith, D.M.,Xu, Z.,Piesvaux, J.A.,Kawamura, S.,Xu, H.,Miller, J.R.,Bittinger, M.,Pasternak, A. Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett. 2021 12 459 466 7L26 33738073 HPK1 IN COMPLEX WITH COMPOUND 38 2020-12-16 2021-03-17 Yu, E.C.,Methot, J.L.,Fradera, X.,Lesburg, C.A.,Lacey, B.M.,Siliphaivanh, P.,Liu, P.,Smith, D.M.,Xu, Z.,Piesvaux, J.A.,Kawamura, S.,Xu, H.,Miller, J.R.,Bittinger, M.,Pasternak, A. Identification of Potent Reverse Indazole Inhibitors for HPK1. Acs Med.Chem.Lett. 2021 12 459 466 7AVS 33719426 Crystal structure of SOS1 in complex with compound 6 2020-11-06 2021-03-24 Ramharter, J.,Kessler, D.,Ettmayer, P.,Hofmann, M.H.,Gerstberger, T.,Gmachl, M.,Wunberg, T.,Kofink, C.,Sanderson, M.,Arnhof, H.,Bader, G.,Rumpel, K.,Zophel, A.,Schnitzer, R.,Bottcher, J.,O'Connell, J.C.,Mendes, R.L.,Richard, D.,Pototschnig, N.,Weiner, I.,Hela, W.,Hauer, K.,Haering, D.,Lamarre, L.,Wolkerstorfer, B.,Salamon, C.,Werni, P.,Munico-Martinez, S.,Meyer, R.,Kennedy, M.D.,Kraut, N.,McConnell, D.B. One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem. 2021 64 6569 6580 7AVT 33719426 Crystal structure of SOS1 in complex with compound 7 2020-11-06 2021-03-24 Ramharter, J.,Kessler, D.,Ettmayer, P.,Hofmann, M.H.,Gerstberger, T.,Gmachl, M.,Wunberg, T.,Kofink, C.,Sanderson, M.,Arnhof, H.,Bader, G.,Rumpel, K.,Zophel, A.,Schnitzer, R.,Bottcher, J.,O'Connell, J.C.,Mendes, R.L.,Richard, D.,Pototschnig, N.,Weiner, I.,Hela, W.,Hauer, K.,Haering, D.,Lamarre, L.,Wolkerstorfer, B.,Salamon, C.,Werni, P.,Munico-Martinez, S.,Meyer, R.,Kennedy, M.D.,Kraut, N.,McConnell, D.B. One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem. 2021 64 6569 6580 7AVU 33719426 Crystal structure of SOS1 in complex with compound 8 2020-11-06 2021-03-24 Ramharter, J.,Kessler, D.,Ettmayer, P.,Hofmann, M.H.,Gerstberger, T.,Gmachl, M.,Wunberg, T.,Kofink, C.,Sanderson, M.,Arnhof, H.,Bader, G.,Rumpel, K.,Zophel, A.,Schnitzer, R.,Bottcher, J.,O'Connell, J.C.,Mendes, R.L.,Richard, D.,Pototschnig, N.,Weiner, I.,Hela, W.,Hauer, K.,Haering, D.,Lamarre, L.,Wolkerstorfer, B.,Salamon, C.,Werni, P.,Munico-Martinez, S.,Meyer, R.,Kennedy, M.D.,Kraut, N.,McConnell, D.B. One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem. 2021 64 6569 6580 6Y7A 34339177 X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate 2020-02-28 2021-03-31 Wilhelm, J.,Kuhn, S.,Tarnawski, M.,Gotthard, G.,Tunnermann, J.,Tanzer, T.,Karpenko, J.,Mertes, N.,Xue, L.,Uhrig, U.,Reinstein, J.,Hiblot, J.,Johnsson, K. Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag. Biochemistry 2021 60 2560 2575 6Y7B 34339177 X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate 2020-02-28 2021-03-31 Wilhelm, J.,Kuhn, S.,Tarnawski, M.,Gotthard, G.,Tunnermann, J.,Tanzer, T.,Karpenko, J.,Mertes, N.,Xue, L.,Uhrig, U.,Reinstein, J.,Hiblot, J.,Johnsson, K. Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag. Biochemistry 2021 60 2560 2575 6ZDW Crystal structure of the ribonuclease core of R3B2 2020-06-15 2021-03-31 Canovas-Marquez, J.T.,Falk, S.,Nicolas, F.E.,Padmanabhan, S.,Zapata-Perez, R.,Sanchez-Ferrer, A.,Navarro, E.,Garre, V. An RNase III ribonuclease has evolved in early-diverging fungi to cut single-stranded RNA Nucleic Acids Res. 2021 0 0 0 6ZDW Crystal structure of the ribonuclease core of R3B2 2020-06-15 2021-03-31 Canovas-Marquez, J.T.,Falk, S.,Nicolas, F.E.,Padmanabhan, S.,Zapata-Perez, R.,Sanchez-Ferrer, A.,Navarro, E.,Garre, V. An RNase III ribonuclease has evolved in early-diverging fungi to cut single-stranded RNA Nucleic Acids Res. 2021 0 0 0 7D5B 33719429 BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide 2020-09-25 2021-03-31 Fujimoto, K.,Yoshida, S.,Tadano, G.,Asada, N.,Fuchino, K.,Suzuki, S.,Matsuoka, E.,Yamamoto, T.,Yamamoto, S.,Ando, S.,Kanegawa, N.,Tonomura, Y.,Ito, H.,Moechars, D.,Rombouts, F.J.R.,Gijsen, H.J.M.,Kusakabe, K.I. Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective beta-Secretase (BACE1) Inhibitors over BACE2. J.Med.Chem. 2021 64 3075 3085 7M0K 33859804 HPK1 IN COMPLEX WITH COMPOUND 1 2021-03-11 2021-04-07 Vara, B.A.,Levi, S.M.,Achab, A.,Candito, D.A.,Fradera, X.,Lesburg, C.A.,Kawamura, S.,Lacey, B.M.,Lim, J.,Methot, J.L.,Xu, Z.,Xu, H.,Smith, D.M.,Piesvaux, J.A.,Miller, J.R.,Bittinger, M.,Ranganath, S.H.,Bennett, D.J.,DiMauro, E.F.,Pasternak, A. Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett. 2021 12 653 661 7M0L 33859804 HPK1 IN COMPLEX WITH COMPOUND 1 2021-03-11 2021-04-07 Vara, B.A.,Levi, S.M.,Achab, A.,Candito, D.A.,Fradera, X.,Lesburg, C.A.,Kawamura, S.,Lacey, B.M.,Lim, J.,Methot, J.L.,Xu, Z.,Xu, H.,Smith, D.M.,Piesvaux, J.A.,Miller, J.R.,Bittinger, M.,Ranganath, S.H.,Bennett, D.J.,DiMauro, E.F.,Pasternak, A. Discovery of Diaminopyrimidine Carboxamide HPK1 Inhibitors as Preclinical Immunotherapy Tool Compounds. Acs Med.Chem.Lett. 2021 12 653 661 7NOW Complex of Nucleoporin-98 and nanobody MS98-27 solved at 1.85A resolution 2021-02-26 2021-04-07 Sola-Colom, M.,Trakhanov, S.,Goerlich, D. Complex of Nucleoporin-98 and nanobody MS98-27 solved at 1.85A resolution To Be Published 0 0 0 0 7NQ6 High resolution crystal structure of C-terminal domain (residues 715-866) of Nucleoporin-98 2021-03-01 2021-04-07 Trakhanov, S.,Huyton, T.,Goerlich, D. High resolution crystal structure of C-terminal domain (residues 715-866) of Nucleoporin-98 To Be Published 0 0 0 0 6YIA 14-3-3 sigma in complex with SMAD2 pS465 peptide 2020-04-01 2021-04-14 Graf, S.,Kiehstaller, S.,Ottmann, C.,Hennig, S. Identification and characterization of 14-3-3/SMAD protein-protein-interactions To Be Published 0 0 0 0 6YIB 14-3-3 sigma in complex with SMAD3 pS423 peptide 2020-04-01 2021-04-14 Graf, S.,Kiehstaller, S.,Ottmann, C.,Hennig, S. Identification and characterization of 14-3-3/SMAD protein-protein-interactions To Be Published 0 0 0 0 6YIC 14-3-3 sigma in complex with SMAD4 pS403 peptide 2020-04-01 2021-04-14 Graf, S.,Kiehstaller, S.,Ottmann, C.,Hennig, S. Identification and characterization of 14-3-3/SMAD protein-protein-interactions To Be Published 0 0 0 0 6ZCC 34339177 X-ray structure of the Haloalkane dehalogenase HOB (HaloTag7-based Oligonucleotide Binder) labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate 2020-06-10 2021-04-21 Wilhelm, J.,Kuhn, S.,Tarnawski, M.,Gotthard, G.,Tunnermann, J.,Tanzer, T.,Karpenko, J.,Mertes, N.,Xue, L.,Uhrig, U.,Reinstein, J.,Hiblot, J.,Johnsson, K. Kinetic and Structural Characterization of the Self-Labeling Protein Tags HaloTag7, SNAP-tag, and CLIP-tag. Biochemistry 2021 60 2560 2575 7AV4 33833098 Dark state structure of the C432S mutant of Fatty Acid Photodecarboxylase (FAP) 2020-11-04 2021-04-21 Sorigue, D.,Hadjidemetriou, K.,Blangy, S.,Gotthard, G.,Bonvalet, A.,Coquelle, N.,Samire, P.,Aleksandrov, A.,Antonucci, L.,Benachir, A.,Boutet, S.,Byrdin, M.,Cammarata, M.,Carbajo, S.,Cuine, S.,Doak, R.B.,Foucar, L.,Gorel, A.,Grunbein, M.,Hartmann, E.,Hienerwadel, R.,Hilpert, M.,Kloos, M.,Lane, T.J.,Legeret, B.,Legrand, P.,Li-Beisson, Y.,Moulin, S.L.Y.,Nurizzo, D.,Peltier, G.,Schiro, G.,Shoeman, R.L.,Sliwa, M.,Solinas, X.,Zhuang, B.,Barends, T.R.M.,Colletier, J.P.,Joffre, M.,Royant, A.,Berthomieu, C.,Weik, M.,Domratcheva, T.,Brettel, K.,Vos, M.H.,Schlichting, I.,Arnoux, P.,Muller, P.,Beisson, F. Mechanism and dynamics of fatty acid photodecarboxylase. Science 2021 372 0 0 7B1E 33844524 BACE1 IN COMPLEX WITH compound 3 (NB-641) 2020-11-24 2021-04-28 Rueeger, H.,Lueoend, R.,Machauer, R.,Veenstra, S.J.,Holzer, P.,Hurth, K.,Voegtle, M.,Frederiksen, M.,Rondeau, J.M.,Tintelnot-Blomley, M.,Jacobson, L.H.,Staufenbiel, M.,Laue, G.,Neumann, U. Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem. 2021 64 4677 4696 7B1Q 33844524 Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) 2020-11-25 2021-04-28 Rueeger, H.,Lueoend, R.,Machauer, R.,Veenstra, S.J.,Holzer, P.,Hurth, K.,Voegtle, M.,Frederiksen, M.,Rondeau, J.M.,Tintelnot-Blomley, M.,Jacobson, L.H.,Staufenbiel, M.,Laue, G.,Neumann, U. Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem. 2021 64 4677 4696 6ZTB 33879555 Crystal Structure of human P-Cadherin EC1_EC2 2020-07-17 2021-05-05 Sheng, Q.,D'Alessio, J.A.,Menezes, D.L.,Karim, C.,Tang, Y.,Tam, A.,Clark, S.,Ying, C.,Connor, A.,Mansfield, K.G.,Rondeau, J.M.,Ghoddusi, M.,Geyer, F.C.,Gu, J.,McLaughlin, M.E.,Newcombe, R.,Elliot, G.,Tschantz, W.R.,Lehmann, S.,Fanton, C.P.,Miller, K.,Huber, T.,Rendahl, K.G.,Jeffry, U.,Pryer, N.K.,Lees, E.,Kwon, P.,Abraham, J.A.,Damiano, J.S.,Abrams, T.J. PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies. Mol.Cancer Ther. 2021 20 1270 1282 6ZTF 33879555 Crystal Structure of the anti-human P-Cadherin Fab CQY684 2020-07-20 2021-05-05 Sheng, Q.,D'Alessio, J.A.,Menezes, D.L.,Karim, C.,Tang, Y.,Tam, A.,Clark, S.,Ying, C.,Connor, A.,Mansfield, K.G.,Rondeau, J.M.,Ghoddusi, M.,Geyer, F.C.,Gu, J.,McLaughlin, M.E.,Newcombe, R.,Elliot, G.,Tschantz, W.R.,Lehmann, S.,Fanton, C.P.,Miller, K.,Huber, T.,Rendahl, K.G.,Jeffry, U.,Pryer, N.K.,Lees, E.,Kwon, P.,Abraham, J.A.,Damiano, J.S.,Abrams, T.J. PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies. Mol.Cancer Ther. 2021 20 1270 1282 6ZTR 33879555 Crystal Structure of the anti-human P-Cadherin Fab CQY684 in complex with human P-Cadherin(108-324) 2020-07-20 2021-05-05 Sheng, Q.,D'Alessio, J.A.,Menezes, D.L.,Karim, C.,Tang, Y.,Tam, A.,Clark, S.,Ying, C.,Connor, A.,Mansfield, K.G.,Rondeau, J.M.,Ghoddusi, M.,Geyer, F.C.,Gu, J.,McLaughlin, M.E.,Newcombe, R.,Elliot, G.,Tschantz, W.R.,Lehmann, S.,Fanton, C.P.,Miller, K.,Huber, T.,Rendahl, K.G.,Jeffry, U.,Pryer, N.K.,Lees, E.,Kwon, P.,Abraham, J.A.,Damiano, J.S.,Abrams, T.J. PCA062, a P-cadherin Targeting Antibody-Drug Conjugate, Displays Potent Antitumor Activity Against P-cadherin-expressing Malignancies. Mol.Cancer Ther. 2021 20 1270 1282 7NS5 33905682 Structure of yeast Fbp1 (Fructose-1,6-bisphosphatase 1) 2021-03-05 2021-05-05 Sherpa, D.,Chrustowicz, J.,Qiao, S.,Langlois, C.R.,Hehl, L.A.,Gottemukkala, K.V.,Hansen, F.M.,Karayel, O.,von Gronau, S.,Prabu, J.R.,Mann, M.,Alpi, A.F.,Schulman, B.A. GID E3 ligase supramolecular chelate assembly configures multipronged ubiquitin targeting of an oligomeric metabolic enzyme. Mol.Cell 2021 81 2445 0 7NXK 33945934 Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175 2021-03-18 2021-05-12 Jiang, B.,Jiang, J.,Kaltheuner, I.H.,Iniguez, A.B.,Anand, K.,Ferguson, F.M.,Ficarro, S.B.,Seong, B.K.A.,Greifenberg, A.K.,Dust, S.,Kwiatkowski, N.P.,Marto, J.A.,Stegmaier, K.,Zhang, T.,Geyer, M.,Gray, N.S. Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem. 2021 221 113481 113481 6X0T Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) 2020-05-17 2021-05-19 Rao, A.U.,Chu, H.D. Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) To Be Published 0 0 0 0 6Z0E HtrA1 inactive protease domain S328A with CARASIL mutation R274Q 2020-05-08 2021-05-19 Ingendahl, L.,Beaufort, N.,Kuszner, M.,Vetter, I.R.,Stege, P.,Ruiz-Blanco, Y.B.,Bravo-Rodriguez, K.,Beuck, C.,Schillinger, J.,Rey, J.,Roberti, A.,Hagemeier, B.,Hu, X.-Y.,Clausen, T.,Sanchez-Garcia, E.,Schmuck, C.,Dichgans, M.,Ehrmann, M. Repair strategies addressing pathogenic protein conformations To Be Published 0 0 0 0 6Z0X HtrA1 inactive protease domain S328A with CARASIL mutations D174R R274Q 2020-05-11 2021-05-19 Ingendahl, L.,Beaufort, N.,Kuszner, M.,Vetter, I.R.,Stege, P.,Ruiz-Blanco, Y.B.,Bravo-Rodriguez, K.,Beuck, C.,Schillinger, J.,Rey, J.,Roberti, A.,Hagemeier, B.,Hu, X.-Y.,Clausen, T.,Sanchez-Garcia, E.,Schmuck, C.,Dichgans, M.,Ehrmann, M. Repair strategies addressing pathogenic protein conformations To Be Published 0 0 0 0 6Z0Y HtrA1 inactive protease domain S328A with CARASIL mutations D174R R274Q 2020-05-11 2021-05-19 Ingendahl, L.,Beaufort, N.,Kuszner, M.,Vetter, I.R.,Stege, P.,Ruiz-Blanco, Y.B.,Bravo-Rodriguez, K.,Beuck, C.,Schillinger, J.,Rey, J.,Roberti, A.,Hagemeier, B.,Hu, X.-Y.,Clausen, T.,Sanchez-Garcia, E.,Schmuck, C.,Dichgans, M.,Ehrmann, M. Repair strategies addressing pathogenic protein conformations To Be Published 0 0 0 0 6TE7 34010508 The structure of CYP121 in complex with inhibitor S2 2019-11-11 2021-05-26 Walter, I.,Adam, S.,Gentilini, M.V.,Kany, A.M.,Brengel, C.,Thomann, A.,Sparwasser, T.,Kohnke, J.,Hartmann, R.W. Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors. Chemmedchem 2021 16 2786 2801 6X5Y IDO1 in complex with compound 4 2020-05-27 2021-06-02 Hopkins, B.,Zhang, H.,Bharathan, I.,Li, D.,Pu, Q.,Zhou, H.,Martinot, T.,Fradera, X.,Lammens, A.,Lesburg, C.A.,Ballard, J.,Knemeyer, I.,Otte, K.,Solban, N.,Vincent, S.,Miller, J.R.,Cheng, M.,Geda, P.,Smotrov, N.,Song, X.,Spacciapoli, P.,Bennett, D.J.,Han, Y. Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors To Be Published 0 0 0 0 6ZVZ 33688044 Connectase MJ0548 from Methanocaldococcus jannaschii 2020-07-27 2021-06-09 Fuchs, A.C.D.,Ammelburg, M.,Martin, J.,Schmitz, R.A.,Hartmann, M.D.,Lupas, A.N. Archaeal Connectase is a specific and efficient protein ligase related to proteasome beta subunits. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6ZW0 33688044 Connectase MJ0548 from Methanocaldococcus jannaschii in complex with an MtrA-derived peptide 2020-07-27 2021-06-09 Fuchs, A.C.D.,Ammelburg, M.,Martin, J.,Schmitz, R.A.,Hartmann, M.D.,Lupas, A.N. Archaeal Connectase is a specific and efficient protein ligase related to proteasome beta subunits. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6YWW 34324427 MeCP2 is a microsatellite binding protein that protects CA repeats from nucleosome invasion 2020-04-30 2021-06-16 Ibrahim, A.,Papin, C.,Mohideen-Abdul, K.,Le Gras, S.,Stoll, I.,Bronner, C.,Dimitrov, S.,Klaholz, B.P.,Hamiche, A. MeCP2 is a microsatellite binding protein that protects CA repeats from nucleosome invasion. Science 2021 372 0 0 7OA3 34112799 Crystal structure of Chili RNA aptamer in complex with DMHBO+ (Iridium hexammine co-crystallized form) 2021-04-19 2021-06-16 Mieczkowski, M.,Steinmetzger, C.,Bessi, I.,Lenz, A.K.,Schmiedel, A.,Holzapfel, M.,Lambert, C.,Pena, V.,Hobartner, C. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine. Nat Commun 2021 12 3549 3549 7OAV 34112799 Crystal structure of Chili RNA aptamer in complex with DMHBO+ (Iridium III hexammine soaking crystal form) 2021-04-20 2021-06-16 Mieczkowski, M.,Steinmetzger, C.,Bessi, I.,Lenz, A.K.,Schmiedel, A.,Holzapfel, M.,Lambert, C.,Pena, V.,Hobartner, C. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine. Nat Commun 2021 12 3549 3549 7OAX 34112799 Crystal structure of the Chili RNA aptamer in complex with DMHBO+ 2021-04-20 2021-06-16 Mieczkowski, M.,Steinmetzger, C.,Bessi, I.,Lenz, A.K.,Schmiedel, A.,Holzapfel, M.,Lambert, C.,Pena, V.,Hobartner, C. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine. Nat Commun 2021 12 3549 3549 6ZU6 34094452 Cu nitrite reductase from Achromobacter cycloclastes: MSOX series at 170K, dose point 1 2020-07-21 2021-06-23 Hough, M.A.,Conradie, J.,Strange, R.W.,Antonyuk, S.V.,Eady, R.R.,Ghosh, A.,Hasnain, S.S. Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis. Chem Sci 2020 11 12485 12492 6ZUA 34094452 Cu nitrite reductase from Achromobacter cycloclastes: MSOX series at 170K, dose point 4 2020-07-22 2021-06-23 Hough, M.A.,Conradie, J.,Strange, R.W.,Antonyuk, S.V.,Eady, R.R.,Ghosh, A.,Hasnain, S.S. Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis. Chem Sci 2020 11 12485 12492 6ZUB 34094452 Cu nitrite reductase from Achromobacter cycloclastes: MSOX series at 170K, dose point 2 2020-07-22 2021-06-23 Hough, M.A.,Conradie, J.,Strange, R.W.,Antonyuk, S.V.,Eady, R.R.,Ghosh, A.,Hasnain, S.S. Nature of the copper-nitrosyl intermediates of copper nitrite reductases during catalysis. Chem Sci 2020 11 12485 12492 6ZUD 34094452 Cu nitrite reductase from Achromobacter cycloclastes: MSOX series at 170K, dose point 3 2020-07-22 2021-06-23 Hough, M.A.,Conradie, J.,Strange, R.W.,Antonyuk, S.V.,Eady, R.R.,Ghosh, A.,Hasnain, S.S. 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Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 To Be Published 0 0 0 0 7A3G 36089535 Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91 2020-08-18 2021-06-30 Carvalho, L.A.R.,Ross, B.,Fehr, L.,Bolgi, O.,Wohrle, S.,Lum, K.M.,Podlesainski, D.,Vieira, A.C.,Kiefersauer, R.,Felix, R.,Rodrigues, T.,Lucas, S.D.,Gross, O.,Geiss-Friedlander, R.,Cravatt, B.F.,Huber, R.,Kaiser, M.,Moreira, R. Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl. 2022 0 0 0 7A3J 36089535 Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A272 2020-08-18 2021-06-30 Carvalho, L.A.R.,Ross, B.,Fehr, L.,Bolgi, O.,Wohrle, S.,Lum, K.M.,Podlesainski, D.,Vieira, A.C.,Kiefersauer, R.,Felix, R.,Rodrigues, T.,Lucas, S.D.,Gross, O.,Geiss-Friedlander, R.,Cravatt, B.F.,Huber, R.,Kaiser, M.,Moreira, R. 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X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174L LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE To Be Published 0 0 0 0 6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE 2020-07-27 2021-08-04 Tarnawski, M.,Frei, M.,Hiblot, J.,Johnsson, K. X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE To Be Published 0 0 0 0 6ZVW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE 2020-07-27 2021-08-04 Tarnawski, M.,Frei, M.,Hiblot, J.,Johnsson, K. 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Embo Rep. 2022 23 0 0 7PJK 35220840 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with a benzotriazole analog of thalidomide 2021-08-24 2022-03-16 Krasavin, M.,Bubyrev, A.,Kazantsev, A.,Heim, C.,Maiwald, S.,Zhukovsky, D.,Dar'in, D.,Hartmann, M.D.,Bunev, A. Replacing the phthalimide core in thalidomide with benzotriazole. J Enzyme Inhib Med Chem 2022 37 527 530 7PS9 35234143 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Iberdomide (CC-220) 2021-09-22 2022-03-16 Heim, C.,Hartmann, M.D. High-resolution structures of the bound effectors avadomide (CC-122) and iberdomide (CC-220) highlight advantages and limitations of the MsCI4 soaking system. 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Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem. 2022 65 6001 6016 7RRC 35239336 IDO1 IN COMPLEX WITH COMPOUND 14 2021-08-09 2022-03-16 Li, D.,Sloman, D.L.,Achab, A.,Zhou, H.,McGowan, M.A.,White, C.,Gibeau, C.,Zhang, H.,Pu, Q.,Bharathan, I.,Hopkins, B.,Liu, K.,Ferguson, H.,Fradera, X.,Lesburg, C.A.,Martinot, T.A.,Qi, J.,Song, Z.J.,Yin, J.,Zhang, H.,Song, L.,Wan, B.,DAddio, S.,Solban, N.,Miller, J.R.,Zamlynny, B.,Bass, A.,Freeland, E.,Ykoruk, B.,Hilliard, C.,Ferraro, J.,Zhai, J.,Knemeyer, I.,Otte, K.M.,Vincent, S.,Sciammetta, N.,Pasternak, A.,Bennett, D.J.,Han, Y. Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J.Med.Chem. 2022 65 6001 6016 7R52 35450354 Crystal structure of human TLR8 in complex with Compound 2 2022-02-10 2022-03-23 Betschart, C.,Faller, M.,Zink, F.,Hemmig, R.,Blank, J.,Vangrevelinghe, E.,Bourrel, M.,Glatthar, R.,Behnke, D.,Barker, K.,Heizmann, A.,Angst, D.,Nimsgern, P.,Jacquier, S.,Junt, T.,Zipfel, G.,Ruzzante, G.,Loetscher, P.,Limonta, S.,Hawtin, S.,Andre, C.B.,Boulay, T.,Feifel, R.,Knoepfel, T. Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett. 2022 13 658 664 7R53 35450354 Crystal structure of human TLR8 in complex with Compound 15 2022-02-10 2022-03-23 Betschart, C.,Faller, M.,Zink, F.,Hemmig, R.,Blank, J.,Vangrevelinghe, E.,Bourrel, M.,Glatthar, R.,Behnke, D.,Barker, K.,Heizmann, A.,Angst, D.,Nimsgern, P.,Jacquier, S.,Junt, T.,Zipfel, G.,Ruzzante, G.,Loetscher, P.,Limonta, S.,Hawtin, S.,Andre, C.B.,Boulay, T.,Feifel, R.,Knoepfel, T. Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett. 2022 13 658 664 7R54 35450354 Crystal structure of human TLR8 in complex with Compound 4 2022-02-10 2022-03-23 Betschart, C.,Faller, M.,Zink, F.,Hemmig, R.,Blank, J.,Vangrevelinghe, E.,Bourrel, M.,Glatthar, R.,Behnke, D.,Barker, K.,Heizmann, A.,Angst, D.,Nimsgern, P.,Jacquier, S.,Junt, T.,Zipfel, G.,Ruzzante, G.,Loetscher, P.,Limonta, S.,Hawtin, S.,Andre, C.B.,Boulay, T.,Feifel, R.,Knoepfel, T. Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist. Acs Med.Chem.Lett. 2022 13 658 664 7NXG Wax synthase 1 from Acinetobacter baylyi (AbWSD1) co-crystallized with myristic acid 2021-03-18 2022-03-30 Vollheyde, K.,Kuhnel, K.,Lambrecht, F.,Kawelke, S.,Herrfurth, C.,Feussner, I. Crystal Structure of the Bifunctional Wax Synthase 1 from Acinetobacter baylyi Suggests a Conformational Change upon Substrate Binding and Formation of Additional Substrate Binding Sites Acs Catalysis 2022 12 9753 9765 7Z02 35290733 Z-SBTub2M photoswitch bound to tubulin-DARPin D1 complex 2022-02-21 2022-03-30 Gao, L.,Meiring, J.C.M.,Varady, A.,Ruider, I.E.,Heise, C.,Wranik, M.,Velasco, C.D.,Taylor, J.A.,Terni, B.,Weinert, T.,Standfuss, J.,Cabernard, C.C.,Llobet, A.,Steinmetz, M.O.,Bausch, A.R.,Distel, M.,Thorn-Seshold, J.,Akhmanova, A.,Thorn-Seshold, O. In Vivo Photocontrol of Microtubule Dynamics and Integrity, Migration and Mitosis, by the Potent GFP-Imaging-Compatible Photoswitchable Reagents SBTubA4P and SBTub2M. J.Am.Chem.Soc. 2022 144 5614 5628 7P3I 35319751 Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein 2021-07-07 2022-04-06 Rigamonti, N.,Veitonmaki, N.,Domke, C.,Barsin, S.,Jetzer, S.,Abdelmotaleb, O.,Bessey, R.,Lekishvili, T.,Malvezzi, F.,Gachechiladze, M.,Behe, M.,Levitsky, V.,Trail, P.A. A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression. Cancer Immunol Res 2022 10 626 640 7PXP 35313080 Benzoylsuccinyl-CoA thiolase 2021-10-08 2022-04-06 Weidenweber, S.,Schuhle, K.,Lippert, M.L.,Mock, J.,Seubert, A.,Demmer, U.,Ermler, U.,Heider, J. Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism. Febs J. 2022 289 5599 5616 7PYT 35313080 Benzoylsuccinyl-CoA thiolase with coenzyme A 2021-10-11 2022-04-06 Weidenweber, S.,Schuhle, K.,Lippert, M.L.,Mock, J.,Seubert, A.,Demmer, U.,Ermler, U.,Heider, J. Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism. Febs J. 2022 289 5599 5616 7YXM 35313080 Benzoylsuccinyl-CoA thiolase with coenzyme A 2022-02-16 2022-04-06 Weidenweber, S.,Schuhle, K.,Lippert, M.L.,Mock, J.,Seubert, A.,Demmer, U.,Ermler, U.,Heider, J. Finis tolueni: a new type of thiolase with an integrated Zn-finger subunit catalyzes the final step of anaerobic toluene metabolism. Febs J. 2022 289 5599 5616 5S9L AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1% 2021-03-31 2022-04-13 Hunziker, D.,Joachim, S.C.,Ullmer, C.,Rudolph, M.G. Crystal Structure of a rat Autotaxin complex To be published 0 0 0 0 5S9M AUTOTAXIN, (3,5-dichlorophenyl)methyl (3aS,8aR)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate, 1.80A, P212121, Rfree=21.1% 2021-03-31 2022-04-13 Hunziker, D.,Joachim, S.C.,Ullmer, C.,Rudolph, M.G. Crystal Structure of a rat Autotaxin complex To be published 0 0 0 0 5S9N AUTOTAXIN, [4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate, 1.80A, P212121, Rfree=23.3% 2021-03-31 2022-04-13 Hunziker, D.,Joachim, S.C.,Ullmer, C.,Rudolph, M.G. Crystal Structure of a rat Autotaxin complex To be published 0 0 0 0 7AOO 35434650 Plasmoredoxin, a redox-active protein unique for malaria parasites 2020-10-14 2022-04-13 Fritz-Wolf, K.,Bathke, J.,Rahlfs, S.,Becker, K. Crystal structure of plasmoredoxin, a redox-active protein unique for malaria parasites. Curr Res Struct Biol 2022 4 87 95 7MFH 34267882 Crystal structure of BIO-32546 bound mouse Autotaxin 2021-04-09 2022-04-13 Ma, B.,Zhang, L.,Sun, L.,Xin, Z.,Kumaravel, G.,Marcotte, D.,Chodaparambil, J.V.,Wang, Q.,Wehr, A.,Jing, J.,Hong, V.S.,Wang, T.,Huang, C.,Shao, Z.,Mi, S. Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. Acs Med.Chem.Lett. 2021 12 1124 1129 7QJG 35352560 EED in complex with PRC2 allosteric inhibitor compound 6 2021-12-16 2022-04-13 Huang, Y.,Sendzik, M.,Zhang, J.,Gao, Z.,Sun, Y.,Wang, L.,Gu, J.,Zhao, K.,Yu, Z.,Zhang, L.,Zhang, Q.,Blanz, J.,Chen, Z.,Dubost, V.,Fang, D.,Feng, L.,Fu, X.,Kiffe, M.,Li, L.,Luo, F.,Luo, X.,Mi, Y.,Mistry, P.,Pearson, D.,Piaia, A.,Scheufler, C.,Terranova, R.,Weiss, A.,Zeng, J.,Zhang, H.,Zhang, J.,Zhao, M.,Dillon, M.P.,Jeay, S.,Qi, W.,Moggs, J.,Pissot-Soldermann, C.,Li, E.,Atadja, P.,Lingel, A.,Oyang, C. Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem. 2022 65 5317 5333 7QJU 35352560 EED in complex with PRC2 allosteric inhibitor compound 7 2021-12-17 2022-04-13 Huang, Y.,Sendzik, M.,Zhang, J.,Gao, Z.,Sun, Y.,Wang, L.,Gu, J.,Zhao, K.,Yu, Z.,Zhang, L.,Zhang, Q.,Blanz, J.,Chen, Z.,Dubost, V.,Fang, D.,Feng, L.,Fu, X.,Kiffe, M.,Li, L.,Luo, F.,Luo, X.,Mi, Y.,Mistry, P.,Pearson, D.,Piaia, A.,Scheufler, C.,Terranova, R.,Weiss, A.,Zeng, J.,Zhang, H.,Zhang, J.,Zhao, M.,Dillon, M.P.,Jeay, S.,Qi, W.,Moggs, J.,Pissot-Soldermann, C.,Li, E.,Atadja, P.,Lingel, A.,Oyang, C. Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies. J.Med.Chem. 2022 65 5317 5333 7QXZ 35377598 X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 5 2022-01-27 2022-04-13 Dahms, S.O.,Schnapp, G.,Winter, M.,Buttner, F.H.,Schleputz, M.,Gnamm, C.,Pautsch, A.,Brandstetter, H. Dichlorophenylpyridine-Based Molecules Inhibit Furin through an Induced-Fit Mechanism. Acs Chem.Biol. 2022 17 816 821 7ZEE 35631380 Human cytosolic 5' nucleotidase IIIB 2022-03-31 2022-04-13 Kubacka, D.,Kozarski, M.,Baranowski, M.R.,Wojcik, R.,Panecka-Hofman, J.,Strzelecka, D.,Basquin, J.,Jemielity, J.,Kowalska, J. Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals 2022 15 0 0 7ZEG 35631380 Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7GMP 2022-03-31 2022-04-13 Kubacka, D.,Kozarski, M.,Baranowski, M.R.,Wojcik, R.,Panecka-Hofman, J.,Strzelecka, D.,Basquin, J.,Jemielity, J.,Kowalska, J. Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals 2022 15 0 0 7AMU Crystal structure of rsEGFP2 T204A in its fluorescent on-state 2020-10-09 2022-04-20 Moreno-Chicano, T.,Schlichting, I.,Hartmann, E.,Zala, N.,Colletier, J.-P.,Weik, M. Crystal structure of rsEGFP2 in its fluorescent on-state at pH 8.0 To Be Published 0 0 0 0 7O4X 35285159 Crystal structure of the PII-like protein PotN from Lentilactobacillus hilgardii 2021-04-07 2022-04-20 Iskhakova, Z.I.,Zhuravleva, D.E.,Heim, C.,Hartmann, M.D.,Laykov, A.V.,Forchhammer, K.,Kayumov, A.R. PotN represents a novel energy-state sensing PII subfamily, occurring in firmicutes. Febs J. 2022 289 5305 5321 7QXY 35377598 X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3 2022-01-27 2022-04-20 Dahms, S.O.,Schnapp, G.,Winter, M.,Buttner, F.H.,Schleputz, M.,Gnamm, C.,Pautsch, A.,Brandstetter, H. Dichlorophenylpyridine-Based Molecules Inhibit Furin through an Induced-Fit Mechanism. Acs Chem.Biol. 2022 17 816 821 7OVP 35606361 Crystal structure of the chemotactic adaptor protein CheF 2021-06-15 2022-04-27 Altegoer, F.,Quax, T.E.F.,Weiland, P.,Nussbaum, P.,Giammarinaro, P.I.,Patro, M.,Li, Z.,Oesterhelt, D.,Grininger, M.,Albers, S.V.,Bange, G. Structural insights into the mechanism of archaellar rotational switching. Nat Commun 2022 13 2857 2857 7R0M 35404998 KRasG12C in complex with GDP and JDQ443 2022-02-02 2022-04-27 Weiss, A.,Lorthiois, E.,Barys, L.,Beyer, K.S.,Bomio-Confaglia, C.,Burks, H.,Chen, X.,Cui, X.,de Kanter, R.,Dharmarajan, L.,Fedele, C.,Gerspacher, M.,Guthy, D.A.,Head, V.,Jaeger, A.,Nunez, E.J.,Kearns, J.D.,Leblanc, C.,Maira, S.M.,Murphy, J.,Oakman, H.,Ostermann, N.,Ottl, J.,Rigollier, P.,Roman, D.,Schnell, C.,Sedrani, R.,Shimizu, T.,Stringer, R.,Vaupel, A.,Voshol, H.,Wessels, P.,Widmer, T.,Wilcken, R.,Xu, K.,Zecri, F.,Farago, A.F.,Cotesta, S.,Brachmann, S.M. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov 2022 12 1500 1517 7R0N 35404998 KRasG12C in complex with GDP and compound 2 2022-02-02 2022-04-27 Weiss, A.,Lorthiois, E.,Barys, L.,Beyer, K.S.,Bomio-Confaglia, C.,Burks, H.,Chen, X.,Cui, X.,de Kanter, R.,Dharmarajan, L.,Fedele, C.,Gerspacher, M.,Guthy, D.A.,Head, V.,Jaeger, A.,Nunez, E.J.,Kearns, J.D.,Leblanc, C.,Maira, S.M.,Murphy, J.,Oakman, H.,Ostermann, N.,Ottl, J.,Rigollier, P.,Roman, D.,Schnell, C.,Sedrani, R.,Shimizu, T.,Stringer, R.,Vaupel, A.,Voshol, H.,Wessels, P.,Widmer, T.,Wilcken, R.,Xu, K.,Zecri, F.,Farago, A.F.,Cotesta, S.,Brachmann, S.M. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov 2022 12 1500 1517 7R0Q 35404998 KRasG12C in complex with GDP and compound 3 2022-02-02 2022-04-27 Weiss, A.,Lorthiois, E.,Barys, L.,Beyer, K.S.,Bomio-Confaglia, C.,Burks, H.,Chen, X.,Cui, X.,de Kanter, R.,Dharmarajan, L.,Fedele, C.,Gerspacher, M.,Guthy, D.A.,Head, V.,Jaeger, A.,Nunez, E.J.,Kearns, J.D.,Leblanc, C.,Maira, S.M.,Murphy, J.,Oakman, H.,Ostermann, N.,Ottl, J.,Rigollier, P.,Roman, D.,Schnell, C.,Sedrani, R.,Shimizu, T.,Stringer, R.,Vaupel, A.,Voshol, H.,Wessels, P.,Widmer, T.,Wilcken, R.,Xu, K.,Zecri, F.,Farago, A.F.,Cotesta, S.,Brachmann, S.M. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov 2022 12 1500 1517 7O92 hypothetical protein UY81_C0065G0003 residues 18-54 from Candidatus Giovannonibacteria bacterium fused to GCN4 adaptors 2021-04-15 2022-05-04 Adlakha, J. hypothetical protein UY81_C0065G0003 residues 18-54 from Candidatus Giovannonibacteria bacterium fused to GCN4 adaptors To Be Published 0 0 0 0 7O97 hypothetical protein UY81_C0065G0003 from Candidatus Giovannonibacteria bacterium converted into a canonical coiled coil 2021-04-15 2022-05-04 Adlakha, J. hypothetical protein UY81_C0065G0003 from Candidatus Giovannonibacteria bacterium converted into a canonical coiled coil To Be Published 0 0 0 0 7O9V hypothetical protein OMM_04225 residues 244-274 from Candidatus Magnetoglobus multicellularis fused to GCN4 adaptors 2021-04-17 2022-05-04 Adlakha, J. hypothetical protein OMM_04225 residues 244-274 from Candidatus Magnetoglobus multicellularis fused to GCN4 adaptors To Be Published 0 0 0 0 7OAA conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors 2021-04-19 2022-05-04 Adlakha, J. conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors To Be Published 0 0 0 0 7OAC conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form I 2021-04-19 2022-05-04 Adlakha, J. conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form I To Be Published 0 0 0 0 7OAD conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form II 2021-04-19 2022-05-04 Adlakha, J. conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form II To Be Published 0 0 0 0 7OAF conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form III 2021-04-19 2022-05-04 Adlakha, J. conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta1/A, crystal form III To Be Published 0 0 0 0 7OAH conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta2/A 2021-04-19 2022-05-04 Adlakha, J. conserved hypothetical protein residues 311-335 from Candidatus Magnetomorum sp. HK-1 fused to GCN4 adaptors, mutant beta2/A To Be Published 0 0 0 0 7OMT 35383177 Crystal structure of ProMacrobody 21 with bound maltose 2021-05-24 2022-05-04 Botte, M.,Ni, D.,Schenck, S.,Zimmermann, I.,Chami, M.,Bocquet, N.,Egloff, P.,Bucher, D.,Trabuco, M.,Cheng, R.K.Y.,Brunner, J.D.,Seeger, M.A.,Stahlberg, H.,Hennig, M. Cryo-EM structures of a LptDE transporter in complex with Pro-macrobodies offer insight into lipopolysaccharide translocation. Nat Commun 2022 13 1826 1826 7OOJ 35778416 Structure of D-Thr53 Ubiquitin 2021-05-27 2022-05-18 Chakrabarti, K.S.,Olsson, S.,Pratihar, S.,Giller, K.,Overkamp, K.,Lee, K.O.,Gapsys, V.,Ryu, K.S.,de Groot, B.L.,Noe, F.,Becker, S.,Lee, D.,Weikl, T.R.,Griesinger, C. A litmus test for classifying recognition mechanisms of transiently binding proteins. Nat Commun 2022 13 3792 3792 7R26 35500094 PI3K delta in complex with SD5 2022-02-04 2022-05-18 Fairhurst, R.A.,Furet, P.,Imbach-Weese, P.,Stauffer, F.,Rueeger, H.,McCarthy, C.,Ripoche, S.,Oswald, S.,Arnaud, B.,Jary, A.,Maira, M.,Schnell, C.,Guthy, D.A.,Wartmann, M.,Kiffe, M.,Desrayaud, S.,Blasco, F.,Widmer, T.,Seiler, F.,Gutmann, S.,Knapp, M.,Caravatti, G. Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem. 2022 65 8345 8379 7R2B 35500094 PI3Kdelta in complex with an inhibitor 2022-02-04 2022-05-18 Fairhurst, R.A.,Furet, P.,Imbach-Weese, P.,Stauffer, F.,Rueeger, H.,McCarthy, C.,Ripoche, S.,Oswald, S.,Arnaud, B.,Jary, A.,Maira, M.,Schnell, C.,Guthy, D.A.,Wartmann, M.,Kiffe, M.,Desrayaud, S.,Blasco, F.,Widmer, T.,Seiler, F.,Gutmann, S.,Knapp, M.,Caravatti, G. Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor. J.Med.Chem. 2022 65 8345 8379 7Z25 35475323 TRYPSIN (BOVINE) COMPLEXED WITH compound 12 2022-02-25 2022-05-25 Vulpetti, A.,Lingel, A.,Dalvit, C.,Schiering, N.,Oberer, L.,Henry, C.,Lu, Y. Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts. Chemmedchem 2022 17 0 0 7Z2I 35475323 TRYPSIN (BOVINE) COMPLEXED WITH compound 4 2022-02-27 2022-05-25 Vulpetti, A.,Lingel, A.,Dalvit, C.,Schiering, N.,Oberer, L.,Henry, C.,Lu, Y. Efficient Screening of Target-Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts. Chemmedchem 2022 17 0 0 7ZEH 35631380 Human cytosolic 5' nucleotidase IIIB in complex with 3,4-diF-Bn7Guanine 2022-03-31 2022-05-25 Kubacka, D.,Kozarski, M.,Baranowski, M.R.,Wojcik, R.,Panecka-Hofman, J.,Strzelecka, D.,Basquin, J.,Jemielity, J.,Kowalska, J. Substrate-Based Design of Cytosolic Nucleotidase IIIB Inhibitors and Structural Insights into Inhibition Mechanism. Pharmaceuticals 2022 15 0 0 5SAU DDR1, 3-[2-(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide, 1.800A, P212121, Rfree=23.1% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SAV DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 1.760A, P212121, Rfree=23.5% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SAW DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.601A, P212121, Rfree=22.6% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SAX DDR1, 2-[3-(2-pyridin-3-ylethynyl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide, 1.902A, second P212121 form, Rfree=25.4%, second form 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SAY DDR1, N-[2-[3-(2-aminopyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethoxy)benzamide, 2.190A, P1211, Rfree=27.7% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SAZ DDR1, 3-chloro-N-[4-chloro-3-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide, 1.802A, P212121, Rfree=22.2% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SB0 DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SB1 DDR1, 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.530A, P212121, Rfree=21.4% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 5SB2 DDR1, 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide, 1.600A, P212121, Rfree=23.2% 2021-06-22 2022-06-29 Richter, H.,Prunotto, M.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a DDR1 complex To be published 0 0 0 0 7N91 34596404 P70 S6K1 IN COMPLEX WITH MSC2317067A-1 2021-06-16 2022-07-06 DeSelm, L.,Huck, B.,Lan, R.,Neagu, C.,Potnick, J.,Xiao, Y.,Chen, X.,Jones, R.,Richardson, T.E.,Heasley, B.H.,Haxell, T.,Moore, J.,Tian, H.,Georgi, K.,Rohdich, F.,Sutton, A.,Johnson, T.,Mochalkin, I.,Jackson, J.,Lin, J.,Crowley, L.,Machl, A.,Clark, A.,Wilker, E.,Sherer, B.,Goutopoulos, A. Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem. 2021 64 14603 14619 7OPK 36008487 Crystal structure of C. thermophilum Xrn2 2021-06-01 2022-07-06 Overbeck, J.H.,Stelzig, D.,Fuchs, A.L.,Wurm, J.P.,Sprangers, R. Observation of conformational changes that underlie the catalytic cycle of Xrn2. Nat.Chem.Biol. 2022 18 1152 1160 7QD2 35752265 Structure of the orange carotenoid protein from Planktothrix agardhii binding canthaxanthin in the P21 space group 2021-11-26 2022-07-06 Wilson, A.,Andreeva, E.A.,Nizinski, S.J.,Talbot, L.,Hartmann, E.,Schlichting, I.,Burdzinski, G.,Sliwa, M.,Kirilovsky, D.,Colletier, J.P. Structure-function-dynamics relationships in the peculiar Planktothrix PCC7805 OCP1: Impact of his-tagging and carotenoid type. Biochim Biophys Acta Bioenerg 2022 1863 148584 148584 7OXL 35931745 Crystal structure of human Spermine Oxidase 2021-06-22 2022-07-13 Diaz, E.,Adhikary, S.,Tepper, A.W.J.W.,Riley, D.,Ortiz-Meoz, R.,Krosky, D.,Buyck, C.,Lamenca, C.M.,Llaveria, J.,Fang, L.,Kalin, J.H.,Klaren, V.N.A.,Fahmy, S.,Shaffer, P.L.,Kirkpatrick, R.,Carbajo, R.J.,Thomsen, M.,Impagliazzo, A. Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor. Commun Biol 2022 5 787 787 7OY0 35931745 Structure of human Spermine Oxidase in complex with a highly selective allosteric inhibitor 2021-06-23 2022-07-13 Diaz, E.,Adhikary, S.,Tepper, A.W.J.W.,Riley, D.,Ortiz-Meoz, R.,Krosky, D.,Buyck, C.,Lamenca, C.M.,Llaveria, J.,Fang, L.,Kalin, J.H.,Klaren, V.N.A.,Fahmy, S.,Shaffer, P.L.,Kirkpatrick, R.,Carbajo, R.J.,Thomsen, M.,Impagliazzo, A. Structure of human spermine oxidase in complex with a highly selective allosteric inhibitor. Commun Biol 2022 5 787 787 7P98 34555236 Cyclohex-1-ene-1-carboxyl-CoA dehydrogenase in a substrate-free state 2021-07-26 2022-07-13 Kung, J.W.,Meier, A.K.,Willistein, M.,Weidenweber, S.,Demmer, U.,Ermler, U.,Boll, M. Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases. Chembiochem 2021 22 3173 3177 7P9A 34555236 Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1,5-diene-1-carboxyl-CoA 2021-07-26 2022-07-13 Kung, J.W.,Meier, A.K.,Willistein, M.,Weidenweber, S.,Demmer, U.,Ermler, U.,Boll, M. Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases. Chembiochem 2021 22 3173 3177 7P9X 34555236 Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1-ene-1-carboxyl-CoA 2021-07-28 2022-07-13 Kung, J.W.,Meier, A.K.,Willistein, M.,Weidenweber, S.,Demmer, U.,Ermler, U.,Boll, M. Structural Basis of Cyclic 1,3-Diene Forming Acyl-Coenzyme A Dehydrogenases. Chembiochem 2021 22 3173 3177 6ZSU 36894702 Structure of crocagin biosynthetic protein CgnE 2020-07-16 2022-07-20 Adam, S.,Zheng, D.,Klein, A.,Volz, C.,Mullen, W.,Shirran, S.L.,Smith, B.O.,Kalinina, O.V.,Muller, R.,Koehnke, J. Unusual peptide-binding proteins guide pyrroloindoline alkaloid formation in crocagin biosynthesis. Nat.Chem. 2023 15 560 568 7OVI 35912476 Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7OVJ 35912476 Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7OVK 35912476 Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7OVL 35912476 Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7OVM 35912476 Protein kinase MKK7 in complex with cyclobutyl-substituted indazole 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7OVN 35912476 Protein kinase MKK7 in complex with tolyl-substituted indazole 2021-06-15 2022-07-20 Gehrtz, P.,Marom, S.,Buhrmann, M.,Hardick, J.,Kleinbolting, S.,Shraga, A.,Dubiella, C.,Gabizon, R.,Wiese, J.N.,Muller, M.P.,Cohen, G.,Babaev, I.,Shurrush, K.,Avram, L.,Resnick, E.,Barr, H.,Rauh, D.,London, N. Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries. J.Med.Chem. 2022 65 10341 10356 7FEH Crystal structure of human DDR1 in complex with CH5541127 2021-07-20 2022-07-27 Kuhn, B.,Ritter, M.,Benz, J.,Kocer, B.,Sarie, J.C.,Hochstrasser, R.,Rudolph, M.G.,Kadono, S.,Matsuura, T.,Murata, T.,Richter, H.,Prunotto, M. Novel potent and highly selective DDR1 inhibitors from integrated lead finding Medicinal Chemistry Research 2023 32 1400 1425 7P6N 35816678 ROCK2 IN COMPLEX WITH COMPOUND 12 2021-07-16 2022-07-27 Ladduwahetty, T.,Lee, M.R.,Maillard, M.C.,Cachope, R.,Todd, D.,Barnes, M.,Beaumont, V.,Chauhan, A.,Gallati, C.,Haughan, A.F.,Kempf, G.,Luckhurst, C.A.,Matthews, K.,McAllister, G.,Mitchell, P.,Patel, H.,Rose, M.,Saville-Stones, E.,Steinbacher, S.,Stott, A.J.,Thatcher, E.,Tierney, J.,Urbonas, L.,Munoz-Sanjuan, I.,Dominguez, C. Identification of a Potent, Selective, and Brain-Penetrant Rho Kinase Inhibitor and its Activity in a Mouse Model of Huntington's Disease. J.Med.Chem. 2022 65 9819 9845 7ZQQ 35779405 Molybdenum storage protein - LB131H 2022-05-02 2022-07-27 Aziz, I.,Kaltwasser, S.,Kayastha, K.,Khera, R.,Vonck, J.,Ermler, U. The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates. J.Inorg.Biochem. 2022 234 111904 111904 7OK3 36972177 Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor edaGDP 2021-05-17 2022-08-03 Goebel, L.,Kirschner, T.,Koska, S.,Rai, A.,Janning, P.,Maffini, S.,Vatheuer, H.,Czodrowski, P.,Goody, R.S.,Muller, M.P.,Rauh, D. Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors. Elife 2023 12 0 0 7OK4 36972177 Crystal Structure of KRasG13C in Complex with Nucleotide-based covalent Inhibitor bdaGDP 2021-05-17 2022-08-03 Goebel, L.,Kirschner, T.,Koska, S.,Rai, A.,Janning, P.,Maffini, S.,Vatheuer, H.,Czodrowski, P.,Goody, R.S.,Muller, M.P.,Rauh, D. Targeting oncogenic KRasG13C with nucleotide-based covalent inhibitors. Elife 2023 12 0 0 7V11 35862732 Factor XIa in Complex with Compound 2e 2022-05-11 2022-08-03 Xu, G.,Liu, Z.,Wang, X.,Lu, T.,DesJarlais, R.L.,Thieu, T.,Zhang, J.,Devine, Z.H.,Du, F.,Li, Q.,Milligan, C.M.,Shaffer, P.,Cedervall, P.E.,Spurlino, J.C.,Stratton, C.F.,Pietrak, B.,Szewczuk, L.M.,Wong, V.,Steele, R.A.,Bruinzeel, W.,Chintala, M.,Silva, J.,Gaul, M.D.,Macielag, M.J.,Nargund, R. Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem. 2022 65 10419 10440 7ZR4 35779405 Molybdenum storage protein loaded with polyoxotungstates in the in vivo-like state 2022-05-03 2022-08-03 Aziz, I.,Kaltwasser, S.,Kayastha, K.,Khera, R.,Vonck, J.,Ermler, U. The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates. J.Inorg.Biochem. 2022 234 111904 111904 7ZSE 35779405 Molybdenum storage protein in complex with polyoxotungstates in the in-vitro state 2022-05-06 2022-08-03 Aziz, I.,Kaltwasser, S.,Kayastha, K.,Khera, R.,Vonck, J.,Ermler, U. The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates. J.Inorg.Biochem. 2022 234 111904 111904 8A4A 35871249 Structure of human Rep15 in complex with bovine Rab3C. 2022-06-10 2022-08-10 Rai, A.,Singh, A.K.,Bleimling, N.,Posern, G.,Vetter, I.R.,Goody, R.S. Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector. Nat Commun 2022 13 4262 4262 8A4B 35871249 Structure of human Rep15:Rab3B_Q81L complex. 2022-06-10 2022-08-10 Rai, A.,Singh, A.K.,Bleimling, N.,Posern, G.,Vetter, I.R.,Goody, R.S. Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector. Nat Commun 2022 13 4262 4262 8A4C 35871249 Structure of human Rep15:Rab3B complex. 2022-06-10 2022-08-10 Rai, A.,Singh, A.K.,Bleimling, N.,Posern, G.,Vetter, I.R.,Goody, R.S. Rep15 interacts with several Rab GTPases and has a distinct fold for a Rab effector. Nat Commun 2022 13 4262 4262 8A7I 35853853 Crystal structure of BRD9 bromodomain in complex with compound EA-89 2022-06-21 2022-08-10 Weisberg, E.,Chowdhury, B.,Meng, C.,Case, A.E.,Ni, W.,Garg, S.,Sattler, M.,Azab, A.K.,Sun, J.,Muz, B.,Sanchez, D.,Toure, A.,Stone, R.M.,Galinsky, I.,Winer, E.,Gleim, S.,Gkountela, S.,Kedves, A.,Harrington, E.,Abrams, T.,Zoller, T.,Vaupel, A.,Manley, P.,Faller, M.,Chung, B.,Chen, X.,Busenhart, P.,Stephan, C.,Calkins, K.,Bonenfant, D.,Thoma, C.R.,Forrester, W.,Griffin, J.D. BRD9 degraders as chemosensitizers in acute leukemia and multiple myeloma. Blood Cancer J 2022 12 110 110 7QLT 35916221 Endothiapepsin in complex with ligand TL00150 in 10% DMSO at 100K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLU 35916221 Endothiapepsin apo at 100K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLV 35916221 Endothiapepsin in 5% DMSO at 100 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLW 35916221 Endothiapepsin in 10% DMSO at 100 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLX 35916221 Endothiapepsin in 20% DMSO at 100 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLY 35916221 Endothiapepsin apo at 298K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QLZ 35916221 Endothiapepsin in 5% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM0 35916221 Endothiapepsin in 10% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM1 35916221 Endothiapepsin in 20% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM3 35916221 Endothiapepsin in complex with compound TL00150 in 5% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM4 35916221 Endothiapepsin in complex with compound TL00150 in 8% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM5 35916221 Endothiapepsin in complex with compound TL00150 in 10% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM6 35916221 Endothiapepsin in complex with compound TL00150 in 15% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM7 35916221 Endothiapepsin in complex with compound TL00150 in 20% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM8 35916221 Endothiapepsin in complex with compound TL00150 in 40% DMSO at 298 K 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QM9 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 1) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMA 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 2) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMB 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 3) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMC 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 4) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMD 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 5) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QME 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 6) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMF 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 7) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMG 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 8) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMH 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 9) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMI 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 10) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMJ 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 11) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMK 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 12) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QML 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 13) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMM 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 14) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMN 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 15) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMO 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 16) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMP 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 17) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMQ 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 18) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMR 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 1) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMS 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 2) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMT 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 3) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMU 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 4) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMV 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 5) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMW 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 6) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMX 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 7) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMY 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 8) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QMZ 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 9) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QN0 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 10) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QN1 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 11) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QN2 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 12) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QN3 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 13) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 7QN4 35916221 Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 14) 2021-12-20 2022-08-17 Huang, C.Y.,Aumonier, S.,Engilberge, S.,Eris, D.,Smith, K.M.L.,Leonarski, F.,Wojdyla, J.A.,Beale, J.H.,Buntschu, D.,Pauluhn, A.,Sharpe, M.E.,Metz, A.,Olieric, V.,Wang, M. Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography. Acta Crystallogr D Struct Biol 2022 78 964 974 8A0U 35950546 Crystal structure of TEAD3 in complex with CPD4 2022-05-30 2022-08-17 Furet, P.,Bordas, V.,Le Douget, M.,Salem, B.,Mesrouze, Y.,Imbach-Weese, P.,Sellner, H.,Voegtle, M.,Soldermann, N.,Chapeau, E.,Wartmann, M.,Scheufler, C.,Fernandez, C.,Kallen, J.,Guagnano, V.,Chene, P.,Schmelzle, T. The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem 2022 17 0 0 8A0V 35950546 Crystal structure of TEAD3 in complex with CPD2 2022-05-30 2022-08-17 Furet, P.,Bordas, V.,Le Douget, M.,Salem, B.,Mesrouze, Y.,Imbach-Weese, P.,Sellner, H.,Voegtle, M.,Soldermann, N.,Chapeau, E.,Wartmann, M.,Scheufler, C.,Fernandez, C.,Kallen, J.,Guagnano, V.,Chene, P.,Schmelzle, T. The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition. Chemmedchem 2022 17 0 0 8DHG 35925768 DHODH IN COMPLEX WITH LIGAND 19 2022-06-27 2022-08-17 Cisar, J.S.,Pietsch, C.,DeRatt, L.G.,Jacoby, E.,Kazmi, F.,Keohane, C.,Legenski, K.,Matico, R.,Shaffer, P.,Simonnet, Y.,Tanner, A.,Wang, C.Y.,Wang, W.,Attar, R.,Edwards, J.P.,Kuduk, S.D. N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia. J.Med.Chem. 2022 65 11241 11256 8DHH 35925768 DHODH IN COMPLEX WITH LIGAND 29 2022-06-27 2022-08-17 Cisar, J.S.,Pietsch, C.,DeRatt, L.G.,Jacoby, E.,Kazmi, F.,Keohane, C.,Legenski, K.,Matico, R.,Shaffer, P.,Simonnet, Y.,Tanner, A.,Wang, C.Y.,Wang, W.,Attar, R.,Edwards, J.P.,Kuduk, S.D. N -Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia. J.Med.Chem. 2022 65 11241 11256 7RRD IDO1 IN COMPLEX WITH COMPOUND S-1 2021-08-09 2022-08-24 Li, D.,Sloman, D.,Achab, A.,Zhou, H.,McGowan, M.,White, C.,Gibeau, C.,Zhang, H.,Pu, Q.,Bharathan, I.,Hopkins, B.,Liu, K.,Ferguson, H.,Fradera, X.,Lesburg, C.A.,Martinot, T.A.,Qi, J.,Song, Z.J.,Yin, J.,Song, L.,Wan, B.,D'Addio, S.,Solban, N.,Miller, R.,Zamlynny, B.,Bass, A.,Freeland, E.,Ykoruk, B.,Hilliard, C.,Ferraro, J.,Zhai, J.,Knemayer, I.,Otte, K.,Vincent, S.,Sciammetta, N.,Pasternak, A.,Bennett, D.J.,Han, Y. Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing To Be Published 0 0 0 0 7Z4M 35998635 Plasmodium falciparum pyruvate kinase complexed with Mg2+ and K+ 2022-03-04 2022-08-24 Dillenberger, M.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure 2022 30 1452 0 7Z4N 35998635 Plasmodium falciparum pyruvate kinase complexed with pyruvate 2022-03-04 2022-08-24 Dillenberger, M.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure 2022 30 1452 0 7Z4Q 35998635 Plasmodium falciparum pyruvate kinase mutant - C49A 2022-03-04 2022-08-24 Dillenberger, M.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure 2022 30 1452 0 7Z4R 35998635 Plasmodium falciparum pyruvate kinase mutant - C343A 2022-03-04 2022-08-24 Dillenberger, M.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure 2022 30 1452 0 7ZAL 36180492 FNIP family proteins from Cafeteria roenbergensis virus (CroV): leucine-rich repeats with novel structural features 2022-03-22 2022-08-24 Huyton, T.,Jaiswal, M.,Taxer, W.,Fischer, M.,Gorlich, D. Crystal structures of FNIP/FGxxFN motif-containing leucine-rich repeat proteins. Sci Rep 2022 12 16430 16430 8ABX 35959923 Crystal structure of IDO1 in complex with Apoxidole-1 2022-07-05 2022-08-24 Davies, C.,Dotsch, L.,Ciulla, M.G.,Hennes, E.,Yoshida, K.,Gasper, R.,Scheel, R.,Sievers, S.,Strohmann, C.,Kumar, K.,Ziegler, S.,Waldmann, H. Identification of a Novel Pseudo-Natural Product Type IV IDO1 Inhibitor Chemotype. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7Z2P 35939994 Tubulin-nocodazole complex 2022-02-28 2022-08-31 de la Roche, N.M.,Muhlethaler, T.,Di Martino, R.M.C.,Ortega, J.A.,Gioia, D.,Roy, B.,Prota, A.E.,Steinmetz, M.O.,Cavalli, A. Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem. 2022 241 114614 114614 7Z2P 35939994 Tubulin-nocodazole complex 2022-02-28 2022-08-31 de la Roche, N.M.,Muhlethaler, T.,Di Martino, R.M.C.,Ortega, J.A.,Gioia, D.,Roy, B.,Prota, A.E.,Steinmetz, M.O.,Cavalli, A. Novel fragment-derived colchicine-site binders as microtubule-destabilizing agents. Eur.J.Med.Chem. 2022 241 114614 114614 8AG2 36649575 Crystal structure of the BPTF bromodomain in complex with BI-7190 2022-07-19 2022-08-31 Martinelli, P.,Schaaf, O.,Mantoulidis, A.,Martin, L.J.,Fuchs, J.E.,Bader, G.,Gollner, A.,Wolkerstorfer, B.,Rogers, C.,Balikci, E.,Lipp, J.J.,Mischerikow, N.,Doebel, S.,Gerstberger, T.,Sommergruber, W.,Huber, K.V.M.,Bottcher, J. Discovery of a Chemical Probe to Study Implications of BPTF Bromodomain Inhibition in Cellular and in vivo Experiments. Chemmedchem 2023 18 0 0 8AJP 35989225 Crystal structure of Halogen methyl transferase from Paraburkholderia xenovorans at 1.8 A in complex with SAH 2022-07-28 2022-08-31 Wen, X.,Leisinger, F.,Leopold, V.,Seebeck, F.P. Synthetic Reagents for Enzyme-Catalyzed Methylation. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7PL7 Crystal structure of yeast Otu2 OTU domain 2021-08-28 2022-09-07 Ikeuchi, K. Crystal structure of yeast Otu2 OTU domain To Be Published 0 0 0 0 7Z76 36216795 Crystal structure of compound 10 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB 2022-03-15 2022-09-14 Kofink, C.,Trainor, N.,Mair, B.,Wohrle, S.,Wurm, M.,Mischerikow, N.,Roy, M.J.,Bader, G.,Greb, P.,Garavel, G.,Diers, E.,McLennan, R.,Whitworth, C.,Vetma, V.,Rumpel, K.,Scharnweber, M.,Fuchs, J.E.,Gerstberger, T.,Cui, Y.,Gremel, G.,Chetta, P.,Hopf, S.,Budano, N.,Rinnenthal, J.,Gmaschitz, G.,Mayer, M.,Koegl, M.,Ciulli, A.,Weinstabl, H.,Farnaby, W. A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun 2022 13 5969 5969 7Z77 36216795 Crystal structure of compound 6 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB 2022-03-15 2022-09-14 Kofink, C.,Trainor, N.,Mair, B.,Wohrle, S.,Wurm, M.,Mischerikow, N.,Roy, M.J.,Bader, G.,Greb, P.,Garavel, G.,Diers, E.,McLennan, R.,Whitworth, C.,Vetma, V.,Rumpel, K.,Scharnweber, M.,Fuchs, J.E.,Gerstberger, T.,Cui, Y.,Gremel, G.,Chetta, P.,Hopf, S.,Budano, N.,Rinnenthal, J.,Gmaschitz, G.,Mayer, M.,Koegl, M.,Ciulli, A.,Weinstabl, H.,Farnaby, W. A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun 2022 13 5969 5969 7Z78 36216795 Crystal structure of compound 4 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB 2022-03-15 2022-09-14 Kofink, C.,Trainor, N.,Mair, B.,Wohrle, S.,Wurm, M.,Mischerikow, N.,Roy, M.J.,Bader, G.,Greb, P.,Garavel, G.,Diers, E.,McLennan, R.,Whitworth, C.,Vetma, V.,Rumpel, K.,Scharnweber, M.,Fuchs, J.E.,Gerstberger, T.,Cui, Y.,Gremel, G.,Chetta, P.,Hopf, S.,Budano, N.,Rinnenthal, J.,Gmaschitz, G.,Mayer, M.,Koegl, M.,Ciulli, A.,Weinstabl, H.,Farnaby, W. A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo. Nat Commun 2022 13 5969 5969 7ZM0 36216817 Structure of UCHL1 in complex with GK13S inhibitor 2022-04-18 2022-09-14 Grethe, C.,Schmidt, M.,Kipka, G.M.,O'Dea, R.,Gallant, K.,Janning, P.,Gersch, M. Structural basis for specific inhibition of the deubiquitinase UCHL1. Nat Commun 2022 13 5950 5950 7ZPG 36084029 CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH LIGAND 2022-04-27 2022-09-21 Kemble, A.M.,Hornsperger, B.,Ruf, I.,Richter, H.,Benz, J.,Kuhn, B.,Heer, D.,Wittwer, M.,Engelhardt, B.,Grether, U.,Collin, L. A potent and selective inhibitor for the modulation of MAGL activity in the neurovasculature. Plos One 2022 17 0 0 7ZXS 36089535 Crystal structure of DPP9 in complex with a 4-oxo-b-lactam based inhibitor, A295 2022-05-22 2022-09-28 Carvalho, L.A.R.,Ross, B.,Fehr, L.,Bolgi, O.,Wohrle, S.,Lum, K.M.,Podlesainski, D.,Vieira, A.C.,Kiefersauer, R.,Felix, R.,Rodrigues, T.,Lucas, S.D.,Gross, O.,Geiss-Friedlander, R.,Cravatt, B.F.,Huber, R.,Kaiser, M.,Moreira, R. Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew.Chem.Int.Ed.Engl. 2022 61 0 0 7S25 36307407 ROCK1 IN COMPLEX WITH LIGAND G4998 2021-09-03 2022-10-05 Beroza, P.,Crawford, J.J.,Ganichkin, O.,Gendelev, L.,Harris, S.F.,Klein, R.,Miu, A.,Steinbacher, S.,Klingler, F.M.,Lemmen, C. Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun 2022 13 6447 6447 7S26 36307407 ROCK1 IN COMPLEX WITH LIGAND G5018 2021-09-03 2022-10-05 Beroza, P.,Crawford, J.J.,Ganichkin, O.,Gendelev, L.,Harris, S.F.,Klein, R.,Miu, A.,Steinbacher, S.,Klingler, F.M.,Lemmen, C. Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun 2022 13 6447 6447 7SVM 36044633 DPP8 IN COMPLEX WITH LIGAND ICeD-2 2021-11-19 2022-10-05 Moore, K.P.,Schwaid, A.G.,Tudor, M.,Park, S.,Beshore, D.C.,Converso, A.,Shipe, W.D.,Anand, R.,Lan, P.,Moningka, R.,Rothman, D.M.,Sun, W.,Chi, A.,Cornella-Taracido, I.,Adam, G.C.,Bahnck-Teets, C.,Carroll, S.S.,Fay, J.F.,Goh, S.L.,Lusen, J.,Quan, S.,Rodriguez, S.,Xu, M.,Andrews, C.L.,Song, C.,Filzen, T.,Li, J.,Hollenstein, K.,Klein, D.J.,Lammens, A.,Lim, U.M.,Fang, Z.,McHale, C.,Li, Y.,Lu, M.,Diamond, T.L.,Howell, B.J.,Zuck, P.,Balibar, C.J. A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells. 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Acs Chem.Biol. 2022 17 2595 2604 7UY1 36545438 HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound 2022-05-06 2022-10-05 Smith, C.R.,Kulyk, S.,Ahmad, M.U.D.,Arkhipova, V.,Christensen, J.G.,Gunn, R.J.,Ivetac, A.,Ketcham, J.M.,Kuehler, J.,Lawson, J.D.,Thomas, N.C.,Wang, X.,Marx, M.A. Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem 2022 13 1549 1564 5SDU 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5-methyl-4-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-phenyl-1,3-oxazole 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SDV 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-N-(1,3-oxazol-4-ylmethyl)-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SDW 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SDX 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-[6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyridin-2-yl]morpholine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SDY 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SDZ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE0 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-(2-hydroxyethyl)-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE1 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE2 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinoline 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE3 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE4 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE5 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE6 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2,9-dimethyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]purine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE7 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE8 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SE9 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEA 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEB 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEC 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(1,4-diphenylimidazol-2-yl)ethyl]-3-methylquinoxaline 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SED 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-[6-chloro-2-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinazolin-4-yl]morpholine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEE 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEF 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,7,8-trimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEG 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-bromo-1-methyl-2-oxopyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-3H-benzimidazole-5-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEH 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEI 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEJ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEK 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinoxaline 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEL 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEM 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEN 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(1-quinolin-2-ylimidazol-4-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEO 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]isoindole-1,3-dione 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEP 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(4-cyclopentyl-1-methylimidazol-2-yl)ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEQ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,6,8-trimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SER 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-fluoroethyl)-4-N,2-dimethyl-3-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SES 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SET 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEU 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEV 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2,3,5-trimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEW 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEX 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N-methyl-6-[(6-methylpyridine-2-carbonyl)amino]-2-phenyl-3H-benzimidazole-5-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEY 36153472 Crystal Structure of human phosphodiesterase 10 in complex with [2-cyclopropyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SEZ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-6-ethyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF0 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(3-pyridin-2-yl-1H-pyrazol-5-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF1 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF2 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF3 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(1H-pyrazol-5-ylmethyl)pyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF4 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(dimethylamino)ethyl]-5-pyridin-2-ylpyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF5 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF6 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-N-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF7 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5-one 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF8 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SF9 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinoxaline 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFA 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-N-(oxolan-3-yl)pyrazine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFB 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N,2,3-trimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-b]pyridazine-8-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFC 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFD 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(2-methyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFF 36153472 Crystal Structure of human phosphodiesterase 10 in complex with [2-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazin-3-yl]methanol 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFG 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFH 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N-cyclopropyl-5-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-N,1-dimethyl-1,2,4-triazol-3-amine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFI 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-(2-methylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFJ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFK 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFL 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFM 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFN 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFO 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFP 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N-(2-chloropyridin-4-yl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFQ 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2-methylpyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFR 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethylpyrazole-3,4-dicarboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFS 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFT 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFU 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFV 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-(1-cyclopentylpyrazol-3-yl)-2-methylpyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFW 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFX 36153472 Crystal Structure of human phosphodiesterase 10 in complex with N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-2-methylpyrazole-3-carboxamide 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFY 36153472 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[(E)-2-[2-methyl-5-(1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-01-21 2022-10-12 Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J.Comput.Aided Mol.Des. 2022 36 753 765 5SFZ Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG0 Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)imidazolidin-2-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG1 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]quinoline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG2 Crystal Structure of human phosphodiesterase 10 in complex with 3-methylimidazo[4,5-f]quinolin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG3 Crystal Structure of human phosphodiesterase 10 in complex with N-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-morpholin-4-ylphenyl)acetamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG4 Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-2-methylpyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG5 Crystal Structure of human phosphodiesterase 10 in complex with 1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG6 Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG7 Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG8 Crystal Structure of human phosphodiesterase 10 in complex with 5-butoxy-4-ethoxypyrimidin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SG9 Crystal Structure of human phosphodiesterase 10 in complex with 2-[(E)-2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]quinoline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGB Crystal Structure of human phosphodiesterase 10 in complex with 5-(4-chloronaphthalen-1-yl)oxythiadiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGC Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGD Crystal Structure of human phosphodiesterase 10 in complex with 4-(methoxymethyl)-2-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGE Crystal Structure of human phosphodiesterase 10 in complex with 6H-imidazo[1,2-c]quinazolin-5-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGF Crystal Structure of human phosphodiesterase 10 in complex with ethyl 1-methyl-5-(propylcarbamoyl)pyrazole-4-carboxylate 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGG Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfanyl]-6,7-dihydro-3H-furo[3,2-f]benzimidazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGH Crystal Structure of human phosphodiesterase 10 in complex with 4-[1-methyl-6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGJ Crystal Structure of human phosphodiesterase 10 in complex with 6-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGK Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[(7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGL Crystal Structure of human phosphodiesterase 10 in complex with N-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-pyrazol-1-ylphenyl)acetamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGM Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGN Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)imidazo[1,2-b]pyridazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGO Crystal Structure of human phosphodiesterase 10 in complex with N-[3-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]acetamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGP Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-methoxyethyl)-4-N,2-dimethyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGQ Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGR Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-3-[(1-methyl-4-phenylimidazol-2-yl)methoxy]quinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGS Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethyl]quinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGT Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGU Crystal Structure of human phosphodiesterase 10 in complex with 12-methoxy-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGV Crystal Structure of human phosphodiesterase 10 in complex with 1-benzyl-3-(2-phenylpyrazol-3-yl)pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGW Crystal Structure of human phosphodiesterase 10 in complex with 2-phenyl-6-(2-phenylpyrazol-3-yl)-3,4-dihydropyridazin-5-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGX Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-[2-methyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGY Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2-(2-methylpropyl)-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGZ Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH0 Crystal Structure of human phosphodiesterase 10 in complex with N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH1 Crystal Structure of human phosphodiesterase 10 in complex with 5-methyl-2-phenyl-4-(2-quinolin-8-yloxyethyl)-1,3-oxazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH2 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH3 Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-methylsulfonylimidazo[1,2-b]pyridazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH4 Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methylsulfanyl]-5H-[1,3]dioxolo[4,5-f]benzimidazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH5 Crystal Structure of human phosphodiesterase 10 in complex with 2-amino-4-cyclohexyloxyquinoline-3-carbonitrile 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH6 Crystal Structure of human phosphodiesterase 10 in complex with 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH7 Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-cyclopropyl-2-oxo-1H-pyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-3H-benzimidazole-5-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH8 Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SH9 Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[5-[(3R)-3-fluoropyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHA Crystal Structure of human phosphodiesterase 10 in complex with 2-[2-[5-[3-(difluoromethyl)pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHB Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(3-bromophenyl)pyrazol-3-yl]-1-pyridin-4-ylpyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHC Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-pyrimidin-5-ylpyridine-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHD Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHE Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dimethylquinoxalin-6-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHF Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHG Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHH Crystal Structure of human phosphodiesterase 10 in complex with 7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-6H-imidazo[4,5-g][1,3]benzothiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHI Crystal Structure of human phosphodiesterase 10 in complex with 2,3,5-trimethyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-a]pyridine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHJ Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[3-(phenylcarbamoyl)phenyl]pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHK Crystal Structure of human phosphodiesterase 10 in complex with N-(6-methylpyridin-2-yl)-5-pyridin-3-yl-1,7-naphthyridin-8-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHL Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2,3-dimethyl-8-pyrrolidin-1-ylimidazo[1,2-b]pyridazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHM Crystal Structure of human phosphodiesterase 10 in complex with N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHN Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-N-(1,3-oxazol-2-ylmethyl)-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHO Crystal Structure of human phosphodiesterase 10 in complex with 4-N-cyclopropyl-2-methyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHP Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3H-imidazo[4,5-h]quinoline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHQ Crystal Structure of human phosphodiesterase 10 in complex with 4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHS Crystal Structure of human phosphodiesterase 10 in complex with 3-(naphthalen-1-ylmethyl)-7-piperidin-1-yltriazolo[4,5-d]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHT Crystal Structure of human phosphodiesterase 10 in complex with 8-chloro-5,7-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHU Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3,5,6,7-tetrahydropyrrolo[3,2-f]benzimidazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHV Crystal Structure of human phosphodiesterase 10 in complex with 1-(6-fluoropyridin-2-yl)piperidin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHW Crystal Structure of human phosphodiesterase 10 in complex with (2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanol 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHX Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-pyrrolidin-1-ylquinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHY Crystal Structure of human phosphodiesterase 10 in complex with [8-[(2-methyl-1,3-thiazol-4-yl)amino]-5-pyridin-3-yl-1,7-naphthyridin-2-yl]methanol 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHZ Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(3-ethynylphenyl)pyrazol-3-yl]-1-phenylpyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI0 Crystal Structure of human phosphodiesterase 10 in complex with 7-methyl-2,5-bis[2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI1 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide, space group I23 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI2 Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI3 Crystal Structure of human phosphodiesterase 10 in complex with 1-methyl-5-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylic acid 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI4 Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-naphthalen-1-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI5 Crystal Structure of human phosphodiesterase 10 in complex with N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl)methanesulfonamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI6 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-(6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl)-2-methylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI7 Crystal Structure of human phosphodiesterase 10 in complex with 2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9-dione 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI8 Crystal Structure of human phosphodiesterase 10 in complex with N-(6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl)-1-methyl-4-(morpholine-4-carbonyl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SI9 Crystal Structure of human phosphodiesterase 10 in complex with 4-N-(2-hydroxyethyl)-2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIA Crystal Structure of human phosphodiesterase 10 in complex with 1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methoxyphenyl)urea 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIB Crystal Structure of human phosphodiesterase 10 in complex with 3-methyl-6-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SID Crystal Structure of human phosphodiesterase 10 in complex with 5-chloro-2-[2-(6,8-dichloro-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-1,3-benzothiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIE Crystal Structure of human phosphodiesterase 10 in complex with 5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIF Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,5-difluorophenyl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIG Crystal Structure of human phosphodiesterase 10 in complex with 1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIH Crystal Structure of human phosphodiesterase 10 in complex with 6-(3-methylphenyl)sulfanyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9H-purine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SII Crystal Structure of human phosphodiesterase 10 in complex with 1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIJ Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIK Crystal Structure of human phosphodiesterase 10 in complex with 5-(cyclopentylmethoxy)pyrimidin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIL Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-2-methylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIM Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(2-methylpyrrolidine-1-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIN Crystal Structure of human phosphodiesterase 10 in complex with N-(3-methyl-1-pyridin-2-ylthieno[2,3-c]pyrazol-5-yl)benzamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIO Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(2-methylpyrrolidine-1-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIP Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIQ Crystal Structure of human phosphodiesterase 10 in complex with 2-ethyl-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIR Crystal Structure of human phosphodiesterase 10 in complex with 3,6-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIS Crystal Structure of human phosphodiesterase 10 in complex with 4-N,2-dimethyl-4-N-[2-(methylamino)ethyl]-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIT Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(4-methylphenyl)pyrimidin-4-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIU Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(6,8-dichloro-5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-1H-quinoxalin-2-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIV Crystal Structure of human phosphodiesterase 10 in complex with N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIW 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIX Crystal Structure of human phosphodiesterase 10 in complex with 5-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIY Crystal Structure of human phosphodiesterase 10 in complex with 5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SIZ Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-3-methoxy-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrazine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ0 Crystal Structure of human phosphodiesterase 10 in complex with N-cyclohexyl-N-methyl-9H-purin-6-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ1 Crystal Structure of human phosphodiesterase 10 in complex with 7-[(3,5-dimethyl-4-propan-2-yloxypyridin-2-yl)methylsulfinyl]-6H-imidazo[4,5-g][1,3]benzothiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ2 Crystal Structure of human phosphodiesterase 10 in complex with 2,3-dichloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ3 Crystal Structure of human phosphodiesterase 10 in complex with [1-(4-chlorophenyl)-3-methylthieno[2,3-c]pyrazol-5-yl]-piperidin-1-ylmethanone 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ4 Crystal Structure of human phosphodiesterase 10 in complex with 1-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ5 Crystal Structure of human phosphodiesterase 10 in complex with 6-chloroquinoxalin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ6 Crystal Structure of human phosphodiesterase 10 in complex with 4-(2-chloroquinazolin-4-yl)morpholine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ7 Crystal Structure of human phosphodiesterase 10 in complex with 7-[(5-methyl-4-propan-2-yloxypyridin-2-yl)methylsulfanyl]-6H-imidazo[4,5-g][1,3]benzothiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ8 Crystal Structure of human phosphodiesterase 10 in complex with 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7-carbonitrile 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJ9 Crystal Structure of human phosphodiesterase 10 in complex with N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJA Crystal Structure of human phosphodiesterase 10 in complex with N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-phenyl-3-(pyridin-2-yloxymethyl)thieno[2,3-c]pyrazole-5-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJB Crystal Structure of human phosphodiesterase 10 in complex with 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3H-imidazo[4,5-f]quinoline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJC Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2,5-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJD Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-phenylpyrazol-3-yl)urea 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJE Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrazol-3-yl]-1-(3-methylsulfonylphenyl)pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJF Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-quinolin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJG Crystal Structure of human phosphodiesterase 10 in complex with 1-[2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-1-methylimidazol-4-yl]pyrrolidin-2-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJH Crystal Structure of human phosphodiesterase 10 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJI Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJJ Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJK Crystal Structure of human phosphodiesterase 10 in complex with 5,8-dichloro-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJL Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJM Crystal Structure of human phosphodiesterase 10 in complex with 3-(2-phenylethyl)-5-pyridin-4-yl-1H-pyridin-2-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJN Crystal Structure of human phosphodiesterase 10 in complex with 6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyridine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJO Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJP Crystal Structure of human phosphodiesterase 10 in complex with ethyl N-[[4-[[4-(azetidine-1-carbonyl)-2-methylpyrazole-3-carbonyl]amino]-6-methylpyridin-2-yl]carbamothioyl]carbamate 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJQ Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2,3-dimethylquinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJR Crystal Structure of human phosphodiesterase 10 in complex with (2R)-2-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]propanoic acid 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJS Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJT Crystal Structure of human phosphodiesterase 10 in complex with 4-N,4-N,2-trimethyl-3-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJU Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJV Crystal Structure of human phosphodiesterase 10 in complex with 5-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]quinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJW Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-2-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-5-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJX Crystal Structure of human phosphodiesterase 10 in complex with 2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJY Crystal Structure of human phosphodiesterase 10 in complex with 4-bromo-2,5-dimethyl-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SJZ Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK0 Crystal Structure of human phosphodiesterase 10 in complex with N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-1-methyl-4-pyridin-4-ylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK1 Crystal Structure of human phosphodiesterase 10 in complex with 4-N,2-dimethyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK2 Crystal Structure of human phosphodiesterase 10 in complex with 2-(4-fluorophenyl)-4-(2-isoquinolin-3-yloxyethyl)-5-methyl-1,3-oxazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK3 Crystal Structure of human phosphodiesterase 10 in complex with [2-cyclopropyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]methanol 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK4 Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK5 Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-4-(morpholine-4-carbonyl)-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3-carboxamide, space group H3 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK6 Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-methylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK7 Crystal Structure of human phosphodiesterase 10 in complex with 7-bromo-N,N-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK8 Crystal Structure of human phosphodiesterase 10 in complex with 4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-2-propylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SK9 Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-5-methoxy-3-methylquinoxaline 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKA Crystal Structure of human phosphodiesterase 10 in complex with 7-[(4-ethoxy-5-methylpyridin-2-yl)methylsulfanyl]-6H-imidazo[4,5-g][1,3]benzothiazole 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKB Crystal Structure of human phosphodiesterase 10 in complex with 9-methoxy-3,5-dihydropyrimido[5,4-b]indol-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKC Crystal Structure of human phosphodiesterase 10 in complex with 6-methyl-N-(1-propan-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKD Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(2,5-difluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKE Crystal Structure of human phosphodiesterase 10 in complex with 2-tert-butyl-5-(pyrimidin-5-ylamino)-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKF Crystal Structure of human phosphodiesterase 10 in complex with 3-[5-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxopyridazin-3-yl]pyrazol-1-yl]benzonitrile 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKG Crystal Structure of human phosphodiesterase 10 in complex with 2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKH Crystal Structure of human phosphodiesterase 10 in complex with 3-[2-(3-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKI Crystal Structure of human phosphodiesterase 10 in complex with N-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-2-methyl-5-phenyl-1,2,4-triazol-3-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKJ Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKK Crystal Structure of human phosphodiesterase 10 in complex with N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKL Crystal Structure of human phosphodiesterase 10 in complex with N-(6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl)-2-methyl-4-(morpholine-4-carbonyl)pyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKM Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-N,N-dimethyl-2-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethyl]quinazolin-4-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKN Crystal Structure of human phosphodiesterase 10 in complex with N-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]phenyl]acetamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKO Crystal Structure of human phosphodiesterase 10 in complex with N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-methyl-3-(pyrimidin-5-ylamino)pyrazole-4-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKP Crystal Structure of human phosphodiesterase 10 in complex with [4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[2,3-c]pyrazol-5-yl)methanone 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKQ Crystal Structure of human phosphodiesterase 10 in complex with N-ethyl-6-(4-fluorophenyl)sulfanyl-N-methyl-9H-purin-2-amine 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKR Crystal Structure of human phosphodiesterase 10 in complex with 1-methyl-N-(2-methyl-5-pyridin-2-ylpyrazol-3-yl)-4-pyridin-4-ylpyrazole-3-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKS Crystal Structure of human phosphodiesterase 10 in complex with ethyl 1-[3-[3-(4-ethoxycarbonyl-5-methyl-imidazol-1-yl)phenoxy]phenyl]-5-methyl-imidazole-4-carboxylate 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKT Crystal Structure of human phosphodiesterase 10 in complex with 7-(cyclopropylmethoxy)-2-methyl-4-pyrrolidin-1-ylquinazoline:hydrochloride 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKU Crystal Structure of human phosphodiesterase 10 in complex with 3-[4-[2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]naphthalen-1-yl]-2-methoxypropanoic acid 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SKV Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-[3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide 2022-02-01 2022-10-12 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 7ZAN 36260993 Crystal Structure of human IL-17A in complex with IL-17RA and IL-17RC 2022-03-22 2022-10-12 Goepfert, A.,Barske, C.,Lehmann, S.,Wirth, E.,Willemsen, J.,Gudjonsson, J.E.,Ward, N.L.,Sarkar, M.K.,Hemmig, R.,Kolbinger, F.,Rondeau, J.M. IL-17-induced dimerization of IL-17RA drives the formation of the IL-17 signalosome to potentiate signaling. Cell Rep 2022 41 111489 111489 5SFE Crystal Structure of human phosphodiesterase 10 in complex with 3-N-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-4-N,4-N,2-trimethylpyrazole-3,4-dicarboxamide 2022-01-21 2022-10-19 Gobbi, L.,Benz, J.,Schlatter, D.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SGI Crystal Structure of human phosphodiesterase 10 in complex with 6-(3-methylphenoxy)-2-(4-pyridin-2-ylpiperazin-1-yl)-9H-purine 2022-02-01 2022-10-19 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 5SHR Crystal Structure of human phosphodiesterase 10 in complex with N-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-N,2-dimethyl-5-phenyl-1,2,4-triazol-3-amine 2022-02-01 2022-10-19 Flohr, A.,Schlatter, D.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human phosphodiesterase 10 complex To be published 0 0 0 0 8A27 36178776 EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide 2022-06-02 2022-10-19 Obst-Sander, U.,Ricci, A.,Kuhn, B.,Friess, T.,Koldewey, P.,Kuglstatter, A.,Hewings, D.,Goergler, A.,Steiner, S.,Rueher, D.,Imhoff, M.P.,Raschetti, N.,Marty, H.P.,Dietzig, A.,Rynn, C.,Ehler, A.,Burger, D.,Kornacker, M.,Schaffland, J.P.,Herting, F.,Pao, W.,Bischoff, J.R.,Martoglio, B.,Alice Nagel, Y.,Jaeschke, G. Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem. 2022 65 13052 13073 8A2A 36178776 EGFR kinase domain in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide (form 2) 2022-06-03 2022-10-19 Obst-Sander, U.,Ricci, A.,Kuhn, B.,Friess, T.,Koldewey, P.,Kuglstatter, A.,Hewings, D.,Goergler, A.,Steiner, S.,Rueher, D.,Imhoff, M.P.,Raschetti, N.,Marty, H.P.,Dietzig, A.,Rynn, C.,Ehler, A.,Burger, D.,Kornacker, M.,Schaffland, J.P.,Herting, F.,Pao, W.,Bischoff, J.R.,Martoglio, B.,Alice Nagel, Y.,Jaeschke, G. Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem. 2022 65 13052 13073 8A2B 36178776 EGFR kinase domain (L858R/V948R) in complex with 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-1-oxo-4-(trifluoromethyl)isoindolin-2-yl]-N-thiazol-2-yl-acetamide 2022-06-03 2022-10-19 Obst-Sander, U.,Ricci, A.,Kuhn, B.,Friess, T.,Koldewey, P.,Kuglstatter, A.,Hewings, D.,Goergler, A.,Steiner, S.,Rueher, D.,Imhoff, M.P.,Raschetti, N.,Marty, H.P.,Dietzig, A.,Rynn, C.,Ehler, A.,Burger, D.,Kornacker, M.,Schaffland, J.P.,Herting, F.,Pao, W.,Bischoff, J.R.,Martoglio, B.,Alice Nagel, Y.,Jaeschke, G. Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. J.Med.Chem. 2022 65 13052 13073 8A2D 36178776 EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide 2022-06-03 2022-10-19 Obst-Sander, U.,Ricci, A.,Kuhn, B.,Friess, T.,Koldewey, P.,Kuglstatter, A.,Hewings, D.,Goergler, A.,Steiner, S.,Rueher, D.,Imhoff, M.P.,Raschetti, N.,Marty, H.P.,Dietzig, A.,Rynn, C.,Ehler, A.,Burger, D.,Kornacker, M.,Schaffland, J.P.,Herting, F.,Pao, W.,Bischoff, J.R.,Martoglio, B.,Alice Nagel, Y.,Jaeschke, G. Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib. 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Structure of NADH:ubichinon oxidoreductase (complex I) of the hyperthermophilic eubacterium Aquifex aeolicus To Be Published 0 0 0 0 8AQ5 36399068 KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 2022-08-11 2022-12-07 Lorthiois, E.,Gerspacher, M.,Beyer, K.S.,Vaupel, A.,Leblanc, C.,Stringer, R.,Weiss, A.,Wilcken, R.,Guthy, D.A.,Lingel, A.,Bomio-Confaglia, C.,Machauer, R.,Rigollier, P.,Ottl, J.,Arz, D.,Bernet, P.,Desjonqueres, G.,Dussauge, S.,Kazic-Legueux, M.,Lozac'h, M.A.,Mura, C.,Sorge, M.,Todorov, M.,Warin, N.,Zink, F.,Voshol, H.,Zecri, F.J.,Sedrani, R.C.,Ostermann, N.,Brachmann, S.M.,Cotesta, S. JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors. 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Commun Biol 2022 5 1353 1353 7ZHU 36494598 Leishmania donovani Glucose 6-Phosphate Dehydrogenase complexed with NADP(H) 2022-04-07 2022-12-14 Berneburg, I.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain. Commun Biol 2022 5 1353 1353 7ZHV 36494598 Leishmania donovani Glucose 6-Phosphate Dehydrogenase complexed with Glucose 6-Phosphate 2022-04-07 2022-12-14 Berneburg, I.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain. Commun Biol 2022 5 1353 1353 7ZHW 36494598 Leishmania donovani Glucose 6-Phosphate Dehydrogenase complexed with NADP(H) and Glucose 6-Phosphate 2022-04-07 2022-12-14 Berneburg, I.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Crystal structure of Leishmania donovani glucose 6-phosphate dehydrogenase reveals a unique N-terminal domain. 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Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem 2023 18 0 0 8BEB 36749883 Ternary complex between VCB, BRD4-BD1 and PROTAC 49 2022-10-21 2023-02-15 Krieger, J.,Sorrell, F.J.,Wegener, A.A.,Leuthner, B.,Machrouhi-Porcher, F.,Hecht, M.,Leibrock, E.M.,Muller, J.E.,Eisert, J.,Hartung, I.V.,Schlesiger, S. Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design. Chemmedchem 2023 18 0 0 7ZIY 36716211 X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T5) 2022-04-08 2023-02-22 Kompa, J.,Bruins, J.,Glogger, M.,Wilhelm, J.,Frei, M.S.,Tarnawski, M.,D'Este, E.,Heilemann, M.,Hiblot, J.,Johnsson, K. Exchangeable HaloTag Ligands for Super-Resolution Fluorescence Microscopy. J.Am.Chem.Soc. 2023 145 3075 3083 7ZIZ 36716211 X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol tetramethylrhodamine ligand (TMR-Hy5) 2022-04-08 2023-02-22 Kompa, J.,Bruins, J.,Glogger, M.,Wilhelm, J.,Frei, M.S.,Tarnawski, M.,D'Este, E.,Heilemann, M.,Hiblot, J.,Johnsson, K. Exchangeable HaloTag Ligands for Super-Resolution Fluorescence Microscopy. J.Am.Chem.Soc. 2023 145 3075 3083 7ZJ0 36716211 X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5) 2022-04-08 2023-02-22 Kompa, J.,Bruins, J.,Glogger, M.,Wilhelm, J.,Frei, M.S.,Tarnawski, M.,D'Este, E.,Heilemann, M.,Hiblot, J.,Johnsson, K. Exchangeable HaloTag Ligands for Super-Resolution Fluorescence Microscopy. J.Am.Chem.Soc. 2023 145 3075 3083 7ZKS 36516476 SRPK1 IN COMPLEX WITH INHIBITOR 2022-04-13 2023-02-22 Schroder, M.,Leiendecker, M.,Gradler, U.,Braun, J.,Blum, A.,Wanior, M.,Berger, B.T.,Kramer, A.,Muller, S.,Esdar, C.,Knapp, S.,Heinrich, T. MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem. 2023 66 837 854 7ZKX 36516476 SRPK2 IN COMPLEX WITH INHIBITOR 2022-04-13 2023-02-22 Schroder, M.,Leiendecker, M.,Gradler, U.,Braun, J.,Blum, A.,Wanior, M.,Berger, B.T.,Kramer, A.,Muller, S.,Esdar, C.,Knapp, S.,Heinrich, T. MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem. 2023 66 837 854 7ZW8 36728508 Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST 2022-05-19 2023-02-22 Blum, A.,Dorsch, D.,Linde, N.,Brandstetter, S.,Buchstaller, H.P.,Busch, M.,Glaser, N.,Gradler, U.,Ruff, A.,Petersson, C.,Schieferstein, H.,Sherbetjian, E.,Esdar, C. Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors. J.Med.Chem. 2023 66 2386 2395 7ZY6 36728508 Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST 2022-05-24 2023-02-22 Blum, A.,Dorsch, D.,Linde, N.,Brandstetter, S.,Buchstaller, H.P.,Busch, M.,Glaser, N.,Gradler, U.,Ruff, A.,Petersson, C.,Schieferstein, H.,Sherbetjian, E.,Esdar, C. Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors. J.Med.Chem. 2023 66 2386 2395 8C17 36825662 Crystal structure of TEAD4 in complex with peptide 1 2022-12-20 2023-03-15 Mesrouze, Y.,Gubler, H.,Villard, F.,Boesch, R.,Ottl, J.,Kallen, J.,Reid, P.C.,Scheufler, C.,Marzinzik, A.L.,Chene, P. Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD. Acs Chem.Biol. 2023 18 643 651 8AYB 36907440 anammox-specific FabZ from Scalindua brodae 2022-09-02 2023-03-29 Dietl, A.,Wellach, K.,Mahadevan, P.,Mertes, N.,Winter, S.L.,Kutsch, T.,Walz, C.,Schlichting, I.,Fabritz, S.,Barends, T.R.M. Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference. J.Biol.Chem. 2023 299 104602 104602 8AYC 36907440 Scalindua brodae amxFabZ, I69G mutant 2022-09-02 2023-03-29 Dietl, A.,Wellach, K.,Mahadevan, P.,Mertes, N.,Winter, S.L.,Kutsch, T.,Walz, C.,Schlichting, I.,Fabritz, S.,Barends, T.R.M. Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference. J.Biol.Chem. 2023 299 104602 104602 8AYD 36907440 Anammox-specific FabZ from the annamox bacterium Kuenenia stuttgartiensis 2022-09-02 2023-03-29 Dietl, A.,Wellach, K.,Mahadevan, P.,Mertes, N.,Winter, S.L.,Kutsch, T.,Walz, C.,Schlichting, I.,Fabritz, S.,Barends, T.R.M. Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference. J.Biol.Chem. 2023 299 104602 104602 8AYI 36907440 Scalindua brodae amxFabZ H48N mutant 2022-09-02 2023-03-29 Dietl, A.,Wellach, K.,Mahadevan, P.,Mertes, N.,Winter, S.L.,Kutsch, T.,Walz, C.,Schlichting, I.,Fabritz, S.,Barends, T.R.M. Structures of an unusual 3-hydroxyacyl dehydratase (FabZ) from a ladderane-producing organism with an unexpected substrate preference. J.Biol.Chem. 2023 299 104602 104602 7FRY 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 6 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 7FS6 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 18 2022-12-18 2023-04-12 Nain-Perez, A.,Nilsson, O.,Lulla, A.,Haversen, L.,Brear, P.,Liljenberg, S.,Hyvonen, M.,Boren, J.,Grotli, M. Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators. Eur.J.Med.Chem. 2023 250 115177 115177 8CAA 36988034 Crystal structure of TEAD4 in complex with YTP-13 2023-01-24 2023-04-12 Sellner, H.,Chapeau, E.,Furet, P.,Voegtle, M.,Salem, B.,Le Douget, M.,Bordas, V.,Groell, J.M.,Le Goff, A.L.,Rouzet, C.,Wietlisbach, T.,Zimmermann, T.,McKenna, J.,Brocklehurst, C.E.,Chene, P.,Wartmann, M.,Scheufler, C.,Kallen, J.,Williams, G.,Harlfinger, S.,Traebert, M.,Dumotier, B.M.,Schmelzle, T.,Soldermann, N. Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors. Chemmedchem 2023 18 0 0 7ZIV X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane tetramethylrhodamine fluorophore ligand (CA-TMR) 2022-04-08 2023-04-19 Tarnawski, M.,Kompa, J.,Johnsson, K.,Hiblot, J. X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane tetramethylrhodamine fluorophore ligand (CA-TMR) To Be Published 0 0 0 0 7ZIW X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T4) 2022-04-08 2023-04-19 Tarnawski, M.,Kompa, J.,Johnsson, K.,Hiblot, J. X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (FSAm(4)-TMR) To Be Published 0 0 0 0 7ZIX X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4) 2022-04-08 2023-04-19 Tarnawski, M.,Kompa, J.,Johnsson, K.,Hiblot, J. X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (HSAm(4)-TMR) To Be Published 0 0 0 0 8OFB 37204816 Crystal Structure of T. maritima reverse gyrase with a minimal latch, hexagonal form 2023-03-15 2023-04-26 Mhaindarkar, V.P.,Rasche, R.,Kummel, D.,Rudolph, M.G.,Klostermeier, D. Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain. Acta Crystallogr D Struct Biol 2023 79 498 507 7ZYM 37197473 Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib 2022-05-25 2023-05-03 Grabe, T.,Jeyakumar, K.,Niggenaber, J.,Schulz, T.,Koska, S.,Kleinbolting, S.,Beck, M.E.,Muller, M.P.,Rauh, D. Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett. 2023 14 591 598 7ZYN 37197473 Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 2022-05-25 2023-05-03 Grabe, T.,Jeyakumar, K.,Niggenaber, J.,Schulz, T.,Koska, S.,Kleinbolting, S.,Beck, M.E.,Muller, M.P.,Rauh, D. Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett. 2023 14 591 598 7ZYP 37197473 Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 2022-05-25 2023-05-03 Grabe, T.,Jeyakumar, K.,Niggenaber, J.,Schulz, T.,Koska, S.,Kleinbolting, S.,Beck, M.E.,Muller, M.P.,Rauh, D. Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett. 2023 14 591 598 7ZYQ 37197473 Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 2022-05-25 2023-05-03 Grabe, T.,Jeyakumar, K.,Niggenaber, J.,Schulz, T.,Koska, S.,Kleinbolting, S.,Beck, M.E.,Muller, M.P.,Rauh, D. Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett. 2023 14 591 598 7FSE 37204816 Crystal Structure of T. maritima reverse gyrase with a minimal latch 2023-01-04 2023-05-10 Mhaindarkar, V.P.,Rasche, R.,Kummel, D.,Rudolph, M.G.,Klostermeier, D. Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain. Acta Crystallogr D Struct Biol 2023 79 498 507 7FSF 37204816 CRYSTAL STRUCTURE OF T. MARITIMA REVERSE GYRASE ACTIVE SITE VARIANT Y851F 2023-01-04 2023-05-10 Mhaindarkar, V.P.,Rasche, R.,Kummel, D.,Rudolph, M.G.,Klostermeier, D. Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain. Acta Crystallogr D Struct Biol 2023 79 498 507 7XRZ 37098908 Crystal structure of BRIL and SRP2070_Fab complex 2022-05-12 2023-05-10 Miyagi, H.,Suzuki, M.,Yasunaga, M.,Asada, H.,Iwata, S.,Saito, J.I. Structural insight into an anti-BRIL Fab as a G-protein-coupled receptor crystallization chaperone. Acta Crystallogr D Struct Biol 2023 79 435 441 8BGR 37119125 FAD-independent Methylene-Tetrahydrofolate Reductase from Mycobacterium hassiacum 2022-10-28 2023-05-10 Gehl, M.,Demmer, U.,Ermler, U.,Shima, S. Crystal structure of FAD-independent methylene-tetrahydrofolate reductase from Mycobacterium hassiacum. Proteins 2023 91 1329 1340 7ZS0 Diheme cytochrome c Kustd1711 from Kuenenia stuttgartiensis 2022-05-05 2023-05-17 Akram, M.,Barends, T. Redox potential tuning by calcium ions in a novel c-type cytochrome from an anammox organism To Be Published 0 0 0 0 7ZS1 Diheme cytochrome c Kustd1711 from Kuenenia stuttgartiensis, M292C mutant 2022-05-05 2023-05-17 Akram, M.,Barends, T. Redox potential tuning by calcium ions in a novel c-type cytochrome from an anammox organism To Be Published 0 0 0 0 7ZS2 Diheme cytochrome c Kustd1711 from Kuenenia stuttgartiensis, M292H mutant 2022-05-05 2023-05-17 Akram, M.,Barends, T. Redox potential tuning by calcium ions in a novel c-type cytochrome from an anammox organism To Be Published 0 0 0 0 8G3S 37114951 MBP-Mcl1 in complex with ligand 11 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8G3T 37114951 MBP-Mcl1 in complex with ligand 12 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8G3U 37114951 MBP-Mcl1 in complex with ligand 21 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8G3W 37114951 MBP-Mcl1 in complex with ligand 28 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8G3X 37114951 MBP-Mcl1 in complex with ligand 32 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8G3Y 37114951 MBP-Mcl1 in complex with ligand 34 2023-02-08 2023-05-17 Romanov-Michailidis, F.,Hsiao, C.C.,Urner, L.M.,Jerhaoui, S.,Surkyn, M.,Miller, B.,Vos, A.,Dominguez Blanco, M.,Bueters, R.,Vinken, P.,Bekkers, M.,Walker, D.,Pietrak, B.,Eyckmans, W.,Dores-Sousa, J.L.,Joo Koo, S.,Lento, W.,Bauser, M.,Philippar, U.,Rombouts, F.J.R. Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023 66 6122 6148 8OVN X-ray structure of the SF-iGluSnFR-S72A 2023-04-26 2023-05-17 Tarnawski, M.,Hellweg, L.,Bergner, A.,Hiblot, J.,Leippe, P.,Johnsson, K. X-ray structure of the SF-iGluSnFR-S72A To Be Published 0 0 0 0 8OVO X-ray structure of the SF-iGluSnFR-S72A in complex with L-aspartate 2023-04-26 2023-05-17 Tarnawski, M.,Hellweg, L.,Bergner, A.,Hiblot, J.,Leippe, P.,Johnsson, K. X-ray structure of the SF-iGluSnFR-S72A in complex with L-aspartate To Be Published 0 0 0 0 8OVP X-ray structure of the iAspSnFR in complex with L-aspartate 2023-04-26 2023-05-17 Tarnawski, M.,Hellweg, L.,Bergner, A.,Hiblot, J.,Leippe, P.,Johnsson, K. X-ray structure of the SF-iAspSnFR in complex with L-aspartate To Be Published 0 0 0 0 7ZTW Crystal Structure of Human Parechovirus 1 2A protein 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Human Parechovirus 1 2A protein To Be Published 0 0 0 0 7ZTW Crystal Structure of Human Parechovirus 1 2A protein 2022-05-11 2023-05-24 von Castelmur, E.,Perrakis, A. Human Parechovirus 1 2A protein To Be Published 0 0 0 0 8C6Q 37130057 Fragment screening hit II bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C6S 37130057 Fragment screening hit III bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C6T 37130057 Fragment screening hit IV bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C70 37130057 Pyrrolidine fragment 1 bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C71 37130057 Pyrrolidine fragment 5b bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C72 37130057 Pyrrolidine fragment 10b bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C74 37130057 Pyrrolidine fragment 10d bound to endothiapepsin 2023-01-12 2023-05-24 Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem. 2023 66 6297 6314 8C79 37239962 Crystal structure of Leishmania donovani 6-Phosphogluconate Dehydrogenase complexed with NADPH 2023-01-13 2023-05-24 Berneburg, I.,Stumpf, M.,Velten, A.S.,Rahlfs, S.,Przyborski, J.,Becker, K.,Fritz-Wolf, K. Structure of Leishmania donovani 6-Phosphogluconate Dehydrogenase and Inhibition by Phosphine Gold(I) Complexes: A Potential Approach to Leishmaniasis Treatment. Int J Mol Sci 2023 24 0 0 8OO5 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 13 2023-04-04 2023-05-24 Schroder, M.,Renatus, M.,Thoma, C.R. Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings Biorxiv 2023 0 0 0 8OOD Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 15 2023-04-05 2023-05-24 Schroder, M.,Renatus, M.,Thoma, C.R. Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings Biorxiv 2023 0 0 0 8CIC 37264098 Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant 2023-02-09 2023-05-31 Claff, T.,Schlegel, J.G.,Voss, J.H.,Vaassen, V.J.,Weisse, R.H.,Cheng, R.K.Y.,Markovic-Mueller, S.,Bucher, D.,Strater, N.,Muller, C.E. Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction. Commun Chem 2023 6 106 106 8P0F Crystal structure of the VCB complex with compound 1. 2023-05-10 2023-05-31 Scott, T.,Smethurst, C.,Westermaier, Y.,Mayer, M.,Greb, P.,Kousek, R.,Biberger, T.,Bader, G.,Jandova, Z.,Schmalhorst, P.,Fuchs, J.,Magarkar, A.,Hoenke, C.,Gerstberger, T.,Combs, S.,Pape, R.,Phul, S.,Kothiwale, S.,Bergner, A.,Moretti, R. Drugit: Crowd-sourcing molecular design of non-peptidic VHL binders Chemrxiv 2023 0 0 0 8ONV 37258666 KRAS-G13D in complex with BI-2493 2023-04-04 2023-06-07 Kim, D.,Herdeis, L.,Rudolph, D.,Zhao, Y.,Bottcher, J.,Vides, A.,Ayala-Santos, C.I.,Pourfarjam, Y.,Cuevas-Navarro, A.,Xue, J.Y.,Mantoulidis, A.,Broker, J.,Wunberg, T.,Schaaf, O.,Popow, J.,Wolkerstorfer, B.,Kropatsch, K.G.,Qu, R.,de Stanchina, E.,Sang, B.,Li, C.,McConnell, D.B.,Kraut, N.,Lito, P. Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature 2023 619 160 166 7FVU Crystal Structure of human FABP4 in complex with 2-[2-(benzothiophen-3-yl)-2,3-dihydrobenzothiophene-3-carbonyl]benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FVV Crystal Structure of human FABP4 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FVW Crystal Structure of human FABP4 in complex with 2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FVX Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FVY Crystal Structure of human FABP4 in complex with 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FVZ Crystal Structure of human FABP4 in complex with (E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methyl-hex-4-enoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FW0 Crystal Structure of human FABP4 in complex with 3-methyl-2-(2,4,5-trichlorophenyl)sulfanylbutanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW1 Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW2 Crystal Structure of human FABP4 in complex with 5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW3 Crystal Structure of human FABP4 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW4 Crystal Structure of human FABP4 soaked with glycerol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW5 Crystal Structure of human FABP4 with active site mutated to that of FABP3 in complex with palmitate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW6 Crystal Structure of human FABP4 in complex with 2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW7 Crystal Structure of human FABP4 in complex with 2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FW8 Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex To be published 0 0 0 0 7FW9 Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWA Crystal Structure of human FABP4 in complex with 5-[(4-chloroanilino)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWB Crystal Structure of human FABP4 in complex with 5-[2-(2,4-dichlorophenoxy)phenyl]-1H-tetrazole 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWC Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWD Crystal Structure of human FABP4 in complex with 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWE Crystal Structure of human FABP4 in complex with 3-(4-chlorophenyl)sulfanylbutanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWF Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FWG Crystal Structure of human FABP4 in complex with 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWH Crystal Structure of human FABP4 in complex with 3-[5-(3,5-dichlorophenyl)tetrazol-2-yl]propanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWI Crystal Structure of human FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7FWJ Crystal Structure of human FABP4 in complex with 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWK Crystal Structure of human FABP4 in complex with 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWL Crystal Structure of human FABP4 in complex with 5-[(3,4-dichlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWM Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenylphenyl)methyl]-4-hydroxypyridin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex To be published 0 0 0 0 7FWN Crystal Structure of human FABP4 in complex with 3-(5-methyl-2,3-diphenylindol-1-yl)propanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWO Crystal Structure of human FABP4 in complex with 2-cyclohexyl-6-hydroxy-1-benzofuran-3-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWP Crystal Structure of human FABP4 in complex with 3-hydroxy-4-[3-(3-methoxyphenyl)propyl]-2-(2-phenylethyl)-2H-furan-5-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWQ Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex To be published 0 0 0 0 7FWR Crystal Structure of human FABP4 in complex with 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWS Crystal Structure of human FABP4 covalently modified with 1,2-benzothiazol-3-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWT Crystal Structure of apo mouse FABP4 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo mouse FABP4 To be published 0 0 0 0 7FWU Crystal Structure of human FABP4 in complex with 2-(fluoren-9-ylidenemethyl)-4-hydroxy-2,3-dihydropyran-6-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWV Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FWW Crystal Structure of human FABP4 in complex with (3-bromophenyl)-[(2Z)-2-phenylimino-1,3-thiazepan-3-yl]methanone 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWX Crystal Structure of human FABP4 binding site mutated to that of FABP5 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FWY Crystal Structure of human FABP4 in complex with 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FWZ Crystal Structure of human FABP4 in complex with 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]butanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX0 Crystal Structure of human FABP4 in complex with 5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazole-3-thiol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX1 Crystal Structure of human FABP4 in complex with 2-(3-phenyl-4-piperidin-1-ylphenyl)acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX2 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FX3 Crystal Structure of apo human FABP4, tetragonal form 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo human FABP4 To be published 0 0 0 0 7FX4 Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX5 Crystal Structure of human FABP4 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX6 Crystal Structure of human FABP4 in complex with N,N-diethyl-4-pyridin-4-yl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX7 Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX8 Crystal Structure of human FABP4 in complex with 4-(2-methylpropyl)-2-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FX9 Crystal Structure of human FABP4 in complex with 2-(3-cyanoanilino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXA Crystal Structure of human FABP4 in complex with 6-bromo-4-hexyl-2-oxo-1,3-dihydroquinoline-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXB Crystal Structure of human FABP4 in complex with 2-methyl-2-(2,3,4,5,6-pentachlorophenoxy)propanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXC Crystal Structure of human FABP4 in complex with 6-[(3,4-dichlorophenyl)methyl]-5-methyl-1,1-dioxo-1,2,6-thiadiazin-3-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXD Crystal Structure of human FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7FXE Crystal Structure of human FABP4 in complex with 2-(9-benzyl-6-methyl-1,2,3,4-tetrahydrocarbazol-1-yl)acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXF Crystal Structure of human FABP4 in complex with 2-[(2-chlorophenoxy)methyl]-1,3-thiazole-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXG Crystal Structure of human FABP4 in complex with 2-chloro-4,6-bis(trifluoromethylsulfanyl)phenol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXH Crystal Structure of human FABP4 in complex with 2-[(2R)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXI Crystal Structure of human FABP4 in complex with rac-(1R,3S)-2,2-dimethyl-3-[(2-phenylphenyl)carbamoyl]cyclopropane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXJ Crystal Structure of human FABP4 in complex with 1-[(4-chlorophenyl)methyl]-3,4-dihydroxy-2H-pyrrol-5-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXK Crystal Structure of human FABP4 in complex with 5-benzyl-4-(2,5-dimethylpyrrol-1-yl)-1,2,4-triazole-3-thiol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXL Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with myristic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FXM Crystal Structure of human FABP4 in complex with 5-cyclohexyl-2-hydroxybenzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXN Crystal Structure of human FABP4 in complex with 2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXO Crystal Structure of apo human FABP1 monoclinic form III 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP1 complex To be published 0 0 0 0 7FXP Crystal Structure of human FABP4 in complex with (Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXQ Crystal Structure of human FABP4 in complex with 2-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXR Crystal Structure of human FABP4 in complex with 2-[rac-(9R,10S)-10-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXS Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FXT Crystal Structure of human FABP4 in complex with N-(2,1,3-benzothiadiazol-4-yl)-2,5-dichlorothiophene-3-sulfonamide 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXU Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXV Crystal Structure of human FABP4 in complex with 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXW Crystal Structure of human FABP4 in complex with 5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXX Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex To be published 0 0 0 0 7FXY Crystal Structure of human FABP4 in complex with (4-chlorophenyl)methyl 5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxylate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FXZ Crystal Structure of human FABP4 in complex with 4-hexylsulfanyl-1-(3-pyridylmethyl)-6-sulfanyl-1,3,5-triazin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FY0 Crystal Structure of human FABP5 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7FY1 Crystal Structure of apo human FABP9 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo human FABP9 To be published 0 0 0 0 7FY2 Crystal Structure of human FABP4 in complex with 2-chloro-5-pyrrol-1-ylbenzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FY3 Crystal Structure of human FABP4 in complex with sulfate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of human FABP4 in complex with sulfate To be published 0 0 0 0 7FY4 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FY5 Crystal Structure of human FABP4 in complex with 2,5,5-trimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FY6 Crystal Structure of human FABP4 in complex with 6-phenyl-11H-pyrimido[4,5-c][2]benzazepin-3-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FY7 Crystal Structure of human FABP4 in complex with 2-(indole-1-carbonylamino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FY8 Crystal Structure of human FABP1 in complex with 2-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP1 complex To be published 0 0 0 0 7FY9 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FYA Crystal Structure of apo human FABP1 - orthorhombic form 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of human FABP1 To be published 0 0 0 0 7FYB Crystal Structure of human FABP4 in complex with rac-(1R,2S,4R)-2-[(3-chlorobenzoyl)amino]-4-phenoxycyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYC Crystal Structure of human FABP4 in complex with (2R)-1-[(2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYD Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-propan-2-ylquinoline-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7FYE Crystal Structure of human FABP4 in complex with 1-[(4-chlorophenyl)methyl]-4-hydroxypyridin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYF Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYG Crystal Structure of human FABP4 in complex with 6-benzyl-2H-1,2,4-triazine-3,5-dithione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYH Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-fluoro-1,3-benzothiazol-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FYI Crystal Structure of human FABP4 in complex with 5-[(4-chlorophenyl)sulfanylmethyl]-2-methylpyrazol-3-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYJ Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYK Crystal Structure of human FABP4 in complex with 5-phenylmethoxy-4-prop-2-enyl-1,2,4-triazole-3-thiol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYL Crystal Structure of human FABP4 in complex with 6-(4-chlorophenyl)sulfanyl-2-(4-methylphenyl)sulfanylhexanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYM Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FYO Crystal Structure of human FABP4 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYP Crystal Structure of human FABP4 in complex with (1S,2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylcyclopropane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYQ Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYR Crystal Structure of human FABP4 in complex with 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYS Crystal Structure of human FABP4 in complex with 7-(4-methoxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYT Crystal Structure of human FABP4 in complex with 5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYU Crystal Structure of human FABP4 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYV Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-9-methyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYW Crystal Structure of apo mouse FABP5, twinned in P21 with beta=90deg 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo mouse FABP5 To be published 0 0 0 0 7FYX Crystal Structure of human FABP4 in complex with 2-[(3-phenylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYY Crystal Structure of human FABP4 in complex with 5,7-bis(trifluoromethylsulfanyl)quinolin-8-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FYZ Crystal Structure of human FABP4 in complex with 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxyacetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ0 Crystal Structure of human FABP4 in complex with 2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ1 Crystal Structure of human FABP4 in complex with 3-[(E)-anilino-(2-oxo-1H-indol-3-ylidene)methyl]sulfanylpropanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ2 Crystal Structure of human FABP4 in complex with [3-oxo-5-[4-(trifluoromethyl)phenyl]cyclohexen-1-yl] acetate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ3 Crystal Structure of human FABP4 in complex with 4-(4-chlorophenoxy)benzenesulfinic acid:sodium hydride 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ4 Crystal Structure of human FABP4 in complex with 6-(difluoromethyl)-4-isobutyl-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ5 Crystal Structure of human FABP4 in complex with rac-(2R)-1-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidine-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ6 Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-(phenoxymethyl)cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ7 Crystal Structure of human FABP4 in complex with 2-[2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl]acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ8 Crystal Structure of human FABP4 in complex with thieno[2,3-d]pyrimidine-2,4-diamine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZ9 Crystal Structure of human FABP4 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZA Crystal Structure of apo human FABP4, cubic form 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo human FABP4 To be published 0 0 0 0 7FZB Crystal Structure of human FABP4 in complex with 2-[5-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-4-yl]acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZC Crystal Structure of human FABP4 in complex with 5-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1,2,4-triazole-3-thiol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZD Crystal Structure of human FABP4 in complex with 3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZE ammonium sulfate-based apo human FABP4, primitive orthorhombic form I 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of human apo FABP4 To be published 0 0 0 0 7FZF Crystal Structure of human FABP4 in complex with 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZG Crystal Structure of apo mouse FABP4, C-centered orthorhombic form 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of apo mouse FABP4 To be published 0 0 0 0 7FZH Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZI Crystal Structure of human FABP4 in complex with 2-[[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZJ Crystal Structure of human FABP4 in complex with 3-cyclohexyl-2-ethylsulfanyl-6-hydroxypyrimidin-4-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZK Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with myristate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 in complex with myristate To be published 0 0 0 0 7FZL Crystal Structure of human FABP4 in complex with 3-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZM Crystal Structure of human FABP4 in complex with N-(2,4-dichlorophenyl)-2-(2,6-dihydroxypyrimidin-4-yl)acetamide 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZN Crystal Structure of human FABP4 in complex with (1S,2S,5R)-3-(2-thiophen-3-ylacetyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZO Crystal Structure of human FABP4 in complex with 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZP Crystal Structure of human FABP4 in complex with 6-[(4-chlorophenyl)methylsulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZQ Crystal Structure of human FABP3 in complex with myristate 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of human FABP3 in complex with myristate To be published 0 0 0 0 7FZR Crystal Structure of human FABP4 in complex with 4-hydroxy-6-(2-naphthalen-1-ylethyl)pyran-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZS Crystal Structure of human FABP4 in complex with 6-chloro-4-[(2-chlorophenyl)methyl]-2-methylquinoline-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZT Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FZU Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-(indole-1-carbonylamino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7FZV Crystal Structure of human FABP4 in complex with 1-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enyl]pyridin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZW Crystal Structure of human FABP4 in complex with 2-[[5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZX Crystal Structure of human FABP4 in complex with (2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZY Crystal Structure of human FABP4 in complex with 6-chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)quinoline 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7FZZ Crystal Structure of human FABP4 in complex with 3-[(2,4-dichloro-5-methylphenyl)sulfonylamino]thiophene-2-carboxamide 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G00 Crystal Structure of human FABP1 in complex with 2-[[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP1 complex To be published 0 0 0 0 7G01 Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-piperidin-1-ylquinoline-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7G02 Crystal Structure of human FABP4 in complex with 7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G03 Crystal Structure of human FABP4 in complex with 6-fluoro-1,3-benzothiazol-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G04 Crystal Structure of human FABP5 in complex with 7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7G05 Crystal Structure of human FABP4 in complex with 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G06 Crystal Structure of human FABP4 in complex with 5-(chloromethyl)-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G07 Crystal Structure of human FABP4 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G08 Crystal Structure of human FABP4 in complex with 2-(3-chloro-2-methylanilino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G09 Crystal Structure of human FABP4 in complex with 8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0A Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0B Crystal Structure of human FABP5 in complex with 7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7G0C Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxyacetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G0E Crystal Structure of human FABP5 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7G0F Crystal Structure of human FABP4 in complex with 6-[(3-methoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0G Crystal Structure of human FABP4 in complex with 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0H Crystal Structure of human FABP4 in complex with (2R,3S)-2-(phenoxymethyl)-1-phenyl-pyrrolidine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0I Crystal Structure of human FABP4 in complex with 5-phenoxy-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0J Crystal Structure of human FABP4 in complex with 2-[3-(4-chloro-2-phenoxyphenyl)phenyl]acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0K Crystal Structure of human FABP4 in complex with (2R)-1-[(3,5-dichloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0L Crystal Structure of human FABP4 in complex with 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0M Crystal Structure of human FABP4 in complex with 2-tert-butylsulfanyl-6-phenyl-1H-1,3,5-triazine-4-thione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0N Crystal Structure of delipidated apo human FABP4 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of delipidated apo human FABP4 To be published 0 0 0 0 7G0O Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G0P Crystal Structure of human FABP4 in complex with 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0Q Crystal Structure of human FABP4 in complex with 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0R Crystal Structure of human FABP4 in complex with 4-methoxy-1,2-benzoxazol-3-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0S Crystal Structure of human FABP4 in complex with 2,3-bis(phenylmethoxy)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0T Crystal Structure of human FABP4 in complex with 1-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0U Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0V Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0W Crystal Structure of apo human FABP1i monoclinic form II, twinned with beta=90deg 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP1 complex To be published 0 0 0 0 7G0X Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with isoquinolin-3-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G0Y Crystal Structure of human FABP4 in complex with 2-(2-methoxyanilino)benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G0Z Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G10 Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 1-[(4-chloro-2-phenoxyphenyl)methyl]-4-hydroxypyridin-2-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex To be published 0 0 0 0 7G11 Crystal Structure of human FABP4 in complex with 2,4,6-triisopropylbenzenesulfonic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G12 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G13 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G14 Crystal Structure of human FABP4 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G15 Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G16 Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G17 Crystal Structure of human FABP4 in complex with 2-(1H-indol-7-yloxymethyl)-1,3-thiazole-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G18 Crystal Structure of human FABP4 in complex with 4-(4-chloro-3-fluorophenoxy)-2-(3,4-dichlorophenyl)-2-methylbutanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G19 Crystal Structure of human FABP4 in complex with 5-[2-(1H-tetrazol-5-yl)ethyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indole 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1A Crystal Structure of human FABP4 in complex with 2-[(3S)-oxolan-3-yl]oxy-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1B Crystal Structure of human FABP4 in complex with 2-[1-[(3-chlorophenyl)methyl]indol-2-yl]cyclopropane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1C Crystal Structure of human FABP4 in complex with rac-(1R,2S)-2-[(3-methylphenoxy)methyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1D Crystal Structure of human FABP4 in complex with 5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1H-pyrimidin-4-one 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1E Crystal Structure of human FABP4 in complex with 3-[(2-phenylphenoxy)methyl]benzoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1F Crystal Structure of human FABP4 in complex with 1-(4-methylphenyl)sulfonyl-3-(8-tricyclo[5.2.1.02,6]decanyl)urea 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1G Crystal Structure of human FABP4 in complex with 2-(2-hydroxy-3,5,5,8,8-pentamethyl-3,4,4a,6,7,8a-hexahydro-1H-naphthalen-2-yl)acetic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1H Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1I Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1J Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1K Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1L Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1M Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G1N Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1O Crystal Structure of human FABP4 in complex with 4-chloro-2,5-dimethyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1P Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-chloro-5-fluoro-1H-benzimidazole 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G1Q Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP5 complex To be published 0 0 0 0 7G1R Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1S Crystal Structure of human FABP4 in complex with 3-(3,4-dichlorophenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1T Crystal Structure of human FABP4 in complex with 6-methyl-3-phenyl-1,2,4-triazin-5-ol 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1U Crystal Structure of human FABP4 in complex with 2-[[5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1V Crystal Structure of human FABP4 in complex with 3-[(2-sulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1W Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex To be published 0 0 0 0 7G1X Crystal Structure of apo human FABP1 - monoclinic form I 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of human FABP1 To be published 0 0 0 0 7G1Y Crystal Structure of human FABP4 in complex with 2-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G1Z Crystal Structure of human FABP4 in complex with 5-[(4-chloro-3-phenoxyphenyl)methyl]-1H-tetrazole 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G20 Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione 2023-04-27 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 7G21 Crystal Structure of human FABP4 in complex with 4-hydroxy-2-[(E)-2-(2-phenylcyclohexyl)ethenyl]-2,3-dihydropyran-6-one 2023-05-04 2023-06-14 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 8OG5 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OG6 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 1 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OG7 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 2 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OG8 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 3 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OG9 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 4 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OGA 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 6 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OGB 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 8 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 8OGC 37465299 Crystal structure of human DCAF1 WD40 repeats (Q1250L) in complex with compound 11 2023-03-19 2023-06-14 Vulpetti, A.,Holzer, P.,Schmiedeberg, N.,Imbach-Weese, P.,Pissot-Soldermann, C.,Hollingworth, G.J.,Radimerski, T.,Thoma, C.R.,Stachyra, T.M.,Wojtynek, M.,Maschlej, M.,Chau, S.,Schuffenhauer, A.,Fernandez, C.,Schroder, M.,Renatus, M. Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field. Acs Med.Chem.Lett. 2023 14 949 954 7FVS 37465290 Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one 2023-04-18 2023-06-28 Cumming, J.G.,Kreis, L.,Kuhne, H.,Wermuth, R.,Vercruysse, M.,Kramer, C.,Rudolph, M.G.,Xu, Z. Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett. 2023 14 993 998 7FVT 37465290 Crystal Structure of S. aureus gyrase in complex with 6-[5-[2-[(4-chloro-2,3-dihydro-1H-inden-2-yl)methylamino]ethyl]-2-oxo-1,3-oxazolidin-3-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one 2023-04-18 2023-06-28 Cumming, J.G.,Kreis, L.,Kuhne, H.,Wermuth, R.,Vercruysse, M.,Kramer, C.,Rudolph, M.G.,Xu, Z. Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens. Acs Med.Chem.Lett. 2023 14 993 998 8PE9 37328286 Complex between DDR1 DS-like domain and PRTH-101 Fab 2023-06-13 2023-06-28 Liu, J.,Chiang, H.C.,Xiong, W.,Laurent, V.,Griffiths, S.C.,Dulfer, J.,Deng, H.,Sun, X.,Yin, Y.W.,Li, W.,Audoly, L.P.,An, Z.,Schurpf, T.,Li, R.,Zhang, N. A highly selective humanized DDR1 mAb reverses immune exclusion by disrupting collagen fiber alignment in breast cancer. J Immunother Cancer 2023 11 0 0 8P5O 37326625 Proline activating adenylation domain of gramicidin S synthetase 2 - GrsB1-Acore 2023-05-24 2023-07-05 Stephan, P.,Langley, C.,Winkler, D.,Basquin, J.,Caputi, L.,O'Connor, S.E.,Kries, H. Directed Evolution of Piperazic Acid Incorporation by a Nonribosomal Peptide Synthetase. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8BS3 37443395 Structure of USP36 in complex with Fubi-PA 2022-11-24 2023-07-12 O'Dea, R.,Kazi, N.,Hoffmann-Benito, A.,Zhao, Z.,Recknagel, S.,Wendrich, K.,Janning, P.,Gersch, M. Molecular basis for ubiquitin/Fubi cross-reactivity in USP16 and USP36. Nat.Chem.Biol. 2023 19 1394 1405 8BS9 37443395 Structure of USP36 in complex with Ubiquitin-PA 2022-11-24 2023-07-12 O'Dea, R.,Kazi, N.,Hoffmann-Benito, A.,Zhao, Z.,Recknagel, S.,Wendrich, K.,Janning, P.,Gersch, M. Molecular basis for ubiquitin/Fubi cross-reactivity in USP16 and USP36. Nat.Chem.Biol. 2023 19 1394 1405 8BYU 37379657 Crystal Structure of HexaBody-CD38 Fab in complex with CD38 2022-12-14 2023-07-12 Hiemstra, I.H.,Santegoets, K.C.M.,Janmaat, M.L.,De Goeij, B.E.C.G.,Ten Hagen, W.,van Dooremalen, S.,Boross, P.,van den Brakel, J.,Bosgra, S.,Andringa, G.,van Kessel-Welmers, B.,Verzijl, D.,Hibbert, R.G.,Frerichs, K.A.,Mutis, T.,van de Donk, N.W.C.J.,Ahmadi, T.,Satijn, D.,Sasser, A.K.,Breij, E.C.W. Preclinical anti-tumour activity of HexaBody-CD38, a next-generation CD38 antibody with superior complement-dependent cytotoxic activity. Ebiomedicine 2023 93 104663 104663 8HBL 37414753 Crystal structure of the SARS-unique domain (SUD) of SARS-CoV-2 (1.58 angstrom resolution) 2022-10-29 2023-07-12 Qin, B.,Li, Z.,Tang, K.,Wang, T.,Xie, Y.,Aumonier, S.,Wang, M.,Yuan, S.,Cui, S. Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target. Nat Commun 2023 14 3999 3999 8PIF Fragment 12 in complex with KLHDC2 2023-06-21 2023-07-12 Boettcher, J. KLHDC2 - The Next Level To Be Published 0 0 0 0 8CK3 37403966 STRUCTURE OF HIF2A-ARNT HETERODIMER IN COMPLEX WITH (S)-1-(3,5-Difluoro-phenyl)-5,5-difluoro-3-methanesulfonyl-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ol 2023-02-14 2023-07-19 Buchstaller, H.P.,Sala-Hojman, A.,Leiendecker, M.,Albers, J.,Anlauf, U.,Berges, N.,Dong, L.,Fuchss, T.,Germann, M.,Knehans, T.,Krier, M.,Lecomte, M.,Muller, D.,Muller, S.R.,Leuthner, B.,Lindemann, R.,Musil, D.,Nowak, M.,Reither, V.,Rettig, C.,Schindler, C.E.M.,Pakulska, U.,Spuck, D.,Wegener, A.,Zarebski, A. Discovery of Cycloalkyl[ c ]thiophenes as Novel Scaffolds for Hypoxia-Inducible Factor-2 alpha Inhibitors. J.Med.Chem. 2023 66 8666 8686 7YUZ 37874670 Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 2022-08-18 2023-07-26 Ohta, A.,Tanada, M.,Shinohara, S.,Morita, Y.,Nakano, K.,Yamagishi, Y.,Takano, R.,Kariyuki, S.,Iida, T.,Matsuo, A.,Ozeki, K.,Emura, T.,Sakurai, Y.,Takano, K.,Higashida, A.,Kojima, M.,Muraoka, T.,Takeyama, R.,Kato, T.,Kimura, K.,Ogawa, K.,Ohara, K.,Tanaka, S.,Kikuchi, Y.,Hisada, N.,Hayashi, R.,Nishimura, Y.,Nomura, K.,Tachibana, T.,Irie, M.,Kawada, H.,Torizawa, T.,Murao, N.,Kotake, T.,Tanaka, M.,Ishikawa, S.,Miyake, T.,Tamiya, M.,Arai, M.,Chiyoda, A.,Akai, S.,Sase, H.,Kuramoto, S.,Ito, T.,Shiraishi, T.,Kojima, T.,Iikura, H. Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets. J.Am.Chem.Soc. 2023 145 24035 24051 8B6R 37291200 X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3 fluorophore substrate 2022-09-27 2023-07-26 Hellweg, L.,Edenhofer, A.,Barck, L.,Huppertz, M.C.,Frei, M.S.,Tarnawski, M.,Bergner, A.,Koch, B.,Johnsson, K.,Hiblot, J. A general method for the development of multicolor biosensors with large dynamic ranges. Nat.Chem.Biol. 2023 19 1147 1157 8B6S 37291200 X-ray structure of the haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG1) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate 2022-09-27 2023-07-26 Hellweg, L.,Edenhofer, A.,Barck, L.,Huppertz, M.C.,Frei, M.S.,Tarnawski, M.,Bergner, A.,Koch, B.,Johnsson, K.,Hiblot, J. A general method for the development of multicolor biosensors with large dynamic ranges. Nat.Chem.Biol. 2023 19 1147 1157 8B6T 37291200 X-ray structure of the interface optimized haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG5-TMR) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate 2022-09-27 2023-07-26 Hellweg, L.,Edenhofer, A.,Barck, L.,Huppertz, M.C.,Frei, M.S.,Tarnawski, M.,Bergner, A.,Koch, B.,Johnsson, K.,Hiblot, J. A general method for the development of multicolor biosensors with large dynamic ranges. Nat.Chem.Biol. 2023 19 1147 1157 8DQ6 Structure of A. thaliana MIF/D-DT-like protein-1 (MDL1) 2022-07-18 2023-07-26 Manjula, R.,Basquin, J.,Lolis, E. Structure of A. thaliana MIF/D-DT-like protein-1 (AtMDL1) To Be Published 0 0 0 0 8DQA Structure of A. thaliana MIF/D-DT-like protein-3 (MDL3) 2022-07-18 2023-07-26 Manjula, R.,Baskin, J.,Lolis, E. Structure of A. thaliana MIF/D-DT-like protein-3 (MDL3) To Be Published 0 0 0 0 8GJS 37439511 Stapled Peptide ALRN-6924 Bound to MDMX 2023-03-16 2023-07-26 Guerlavais, V.,Sawyer, T.K.,Carvajal, L.,Chang, Y.S.,Graves, B.,Ren, J.G.,Sutton, D.,Olson, K.A.,Packman, K.,Darlak, K.,Elkin, C.,Feyfant, E.,Kesavan, K.,Gangurde, P.,Vassilev, L.T.,Nash, H.M.,Vukovic, V.,Aivado, M.,Annis, D.A. Discovery of Sulanemadlin (ALRN-6924), the First Cell-Permeating, Stabilized alpha-Helical Peptide in Clinical Development. J.Med.Chem. 2023 66 9401 9417 8S98 37427891 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 2023-03-27 2023-07-26 Leit, S.,Greenwood, J.,Carriero, S.,Mondal, S.,Abel, R.,Ashwell, M.,Blanchette, H.,Boyles, N.A.,Cartwright, M.,Collis, A.,Feng, S.,Ghanakota, P.,Harriman, G.C.,Hosagrahara, V.,Kaila, N.,Kapeller, R.,Rafi, S.B.,Romero, D.L.,Tarantino, P.M.,Timaniya, J.,Toms, A.V.,Wester, R.T.,Westlin, W.,Srivastava, B.,Miao, W.,Tummino, P.,McElwee, J.J.,Edmondson, S.D.,Masse, C.E. Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem. 2023 66 10473 10496 8S99 37427891 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 2023-03-27 2023-07-26 Leit, S.,Greenwood, J.,Carriero, S.,Mondal, S.,Abel, R.,Ashwell, M.,Blanchette, H.,Boyles, N.A.,Cartwright, M.,Collis, A.,Feng, S.,Ghanakota, P.,Harriman, G.C.,Hosagrahara, V.,Kaila, N.,Kapeller, R.,Rafi, S.B.,Romero, D.L.,Tarantino, P.M.,Timaniya, J.,Toms, A.V.,Wester, R.T.,Westlin, W.,Srivastava, B.,Miao, W.,Tummino, P.,McElwee, J.J.,Edmondson, S.D.,Masse, C.E. Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem. 2023 66 10473 10496 8S9A 37427891 Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 2023-03-27 2023-07-26 Leit, S.,Greenwood, J.,Carriero, S.,Mondal, S.,Abel, R.,Ashwell, M.,Blanchette, H.,Boyles, N.A.,Cartwright, M.,Collis, A.,Feng, S.,Ghanakota, P.,Harriman, G.C.,Hosagrahara, V.,Kaila, N.,Kapeller, R.,Rafi, S.B.,Romero, D.L.,Tarantino, P.M.,Timaniya, J.,Toms, A.V.,Wester, R.T.,Westlin, W.,Srivastava, B.,Miao, W.,Tummino, P.,McElwee, J.J.,Edmondson, S.D.,Masse, C.E. Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem. 2023 66 10473 10496 8STI 37486969 human STING with agonist XMT-1616 2023-05-10 2023-07-26 Duvall, J.R.,Thomas, J.D.,Bukhalid, R.A.,Catcott, K.C.,Bentley, K.W.,Collins, S.D.,Eitas, T.,Jones, B.D.,Kelleher, E.W.,Lancaster, K.,Protopopova, M.,Ray, S.S.,Ter-Ovanesyan, E.,Xu, L.,Yang, L.,Zurita, J.,Damelin, M.,Toader, D.,Lowinger, T.B. Discovery and Optimization of a STING Agonist Platform for Application in Antibody Drug Conjugates. J.Med.Chem. 2023 66 10715 10733 8OO2 37466921 ChdA complex with amido-chelocardin 2023-04-04 2023-08-02 Sikandar, A.,Popoff, A.,Jumde, R.P.,Mandi, A.,Kaur, A.,Elgaher, W.A.M.,Rosenberger, L.,Huttel, S.,Jansen, R.,Hunter, M.,Kohnke, J.,Hirsch, A.K.H.,Kurtan, T.,Muller, R. Revision of the Absolute Configurations of Chelocardin and Amidochelocardin. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8SVY 37465311 MBP-Mcl1 in complex with ligand 10 2023-05-17 2023-08-09 Demin, S.,Peschiulli, A.,Velter, A.I.,Vos, A.,De Boeck, B.,Miller, B.,Rombouts, F.J.R.,Reuillon, T.,Lento, W.,Blanco, M.D.,Jouffroy, M.,Steyvers, H.,Bekkers, M.,Altrocchi, C.,Pietrak, B.,Koo, S.J.,Szewczuk, L.,Attar, R.,Philippar, U. Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of MCL-1. Acs Med.Chem.Lett. 2023 14 955 961 8CDW 37531921 CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 7-(1-methyl-1H-pyrazol-4-yl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-2-amine 2023-02-01 2023-08-16 Toure, M.,Johnson, T.,Li, B.,Schmidt, R.,Ma, H.,Neagu, C.,Lopez, A.U.,Wang, Y.,Guler, S.,Xiao, Y.,Henkes, R.,Ho, K.,Zhang, S.,Chu, C.L.,Gundra, U.M.,Porichis, F.,Li, L.,Maurer, C.K.,Fang, Z.,Musil, D.,DiPoto, M.,Friis, E.,Jones, R.,Jones, C.,Cummings, J.,Chekler, E.,Tanzer, E.M.,Huck, B.,Sherer, B. Discovery of quinazoline HPK1 inhibitors with high cellular potency. Bioorg.Med.Chem. 2023 92 117423 117423 8PFI 37583811 Crystal structure of human TLR8 in complex with compound 34 2023-06-16 2023-08-16 Alper, P.,Betschart, C.,Andre, C.,Boulay, T.,Cheng, D.,Deane, J.,Faller, M.,Feifel, R.,Glatthar, R.,Han, D.,Hemmig, R.,Jiang, T.,Knoepfel, T.,Maginnis, J.,Mutnick, D.,Pei, W.,Ruzzante, G.,Syka, P.,Zhang, G.,Zhang, Y.,Zink, F.,Zipfel, G.,Hawtin, S.,Junt, T.,Michellys, P.Y. Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases. Acs Med.Chem.Lett. 2023 14 1054 1062 8PNK Crystal structure of the Ded1p RecA1 domain 2023-06-30 2023-08-16 Huebner, J.,Sprangers, R. Crystal structure of the Ded1p RecA1 domain To Be Published 0 0 0 0 8Q61 36127435 Co-crystal structure of human AKT2 with compound 3 2023-08-10 2023-08-16 Page, N.,Wappett, M.,O'Dowd, C.R.,O'Rourke, M.,Gavory, G.,Zhang, L.,Rountree, J.S.S.,Jordan, L.,Barker, O.,Gibson, H.,Boyd, C.,Feutren-Burton, S.,McLean, E.,Trevitt, G.,Harrison, T. Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development. Sci Rep 2022 12 15715 0 5SSX Crystal Structure human formylglycine generating enzyme E130D mutant 2022-08-12 2023-08-23 Kowal, J.,Schlotawa, L.,Niemann, H.,Rudolph, M.G. Crystal Structure of human formylglycine generating enzyme E130D mutant To be published 0 0 0 0 5SSY Crystal Structure of human formylglycine generating enzyme 2022-08-12 2023-08-23 Kowal, J.,Schlotawa, L.,Rudolph, M.G.,Niemann, H. Crystal Structure of human formylglycine generating enzyme in complex with N-acetyl-cysteine methylester To be published 0 0 0 0 5SSZ Crystal Structure of wild-type human formylglycine generating enzyme bound to Cu(I) 2022-08-12 2023-08-23 Radhakrishnan, K.,Schlotawa, L.,Rudolph, M.G. Crystal Structure of wild-type human formylglycine generating enzyme bound to Cu(I) To be published 0 0 0 0 8AP3 Structure of A. thaliana MIF/D-DT-like protein-2 (MDL2) 2022-08-09 2023-08-23 Manjula, R.,Basquin, J.,Lolis, E. Structure of A. thaliana MIF/D-DT-like protein-2 (MDL2) To Be Published 0 0 0 0 8AQF CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND LEI-515 2022-08-12 2023-08-23 Jiang, M.,van der Stelt, M. Discovery of a peripheral restricted, reversible monoacylglycerol lipase inhibitor that reduces liver injury and chemotherapy-induced neuropathy To Be Published 0 0 0 0 7ZZI 37628920 Plasmodium falciparum hexokinase complexed with glucose and citrate 2022-05-25 2023-08-30 Dillenberger, M.,Werner, A.D.,Velten, A.S.,Rahlfs, S.,Becker, K.,Fritz-Wolf, K. Structural Analysis of Plasmodium falciparum Hexokinase Provides Novel Information about Catalysis Due to a Plasmodium -Specific Insertion. Int J Mol Sci 2023 24 0 0 8P1W 37591318 Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 2023-05-12 2023-08-30 Kalliokoski, T.,Kettunen, H.,Kumpulainen, E.,Kettunen, E.,Thieulin-Pardo, G.,Neumann, L.,Thomsen, M.,Paul, R.,Malyutina, A.,Georgiadou, M. Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett. 2023 94 129450 129450 8P4H 37591318 Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound IDEAYA cmpd A 2023-05-21 2023-08-30 Kalliokoski, T.,Kettunen, H.,Kumpulainen, E.,Kettunen, E.,Thieulin-Pardo, G.,Neumann, L.,Thomsen, M.,Paul, R.,Malyutina, A.,Georgiadou, M. Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening. Bioorg.Med.Chem.Lett. 2023 94 129450 129450 8AU3 37806493 c-MET Y1234E,Y1235E mutant in complex with Tepotinib 2022-08-25 2023-09-06 Gradler, U.,Schwarz, D.,Wegener, A.,Eichhorn, T.,Bandeiras, T.M.,Freitas, M.C.,Lammens, A.,Ganichkin, O.,Augustin, M.,Minguzzi, S.,Becker, F.,Bomke, J. Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding. J.Biol.Chem. 2023 299 105328 105328 8BO4 37669040 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 2022-11-14 2023-09-13 Roehrig, S.,Ackerstaff, J.,Jimenez Nunez, E.,Teller, H.,Ellerbrock, P.,Meier, K.,Heitmeier, S.,Tersteegen, A.,Stampfuss, J.,Lang, D.,Schlemmer, K.H.,Schaefer, M.,Gericke, K.M.,Kinzel, T.,Meibom, D.,Schmidt, M.,Gerdes, C.,Follmann, M.,Hillisch, A. Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem. 2023 66 12203 12224 8BO6 37669040 COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 2022-11-14 2023-09-13 Roehrig, S.,Ackerstaff, J.,Jimenez Nunez, E.,Teller, H.,Ellerbrock, P.,Meier, K.,Heitmeier, S.,Tersteegen, A.,Stampfuss, J.,Lang, D.,Schlemmer, K.H.,Schaefer, M.,Gericke, K.M.,Kinzel, T.,Meibom, D.,Schmidt, M.,Gerdes, C.,Follmann, M.,Hillisch, A. Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem. 2023 66 12203 12224 8BU1 37679459 Structure of DDB1 bound to DS17-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU2 37679459 Structure of DDB1 bound to DS18-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU3 37679459 Structure of DDB1 bound to DS19-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU4 37679459 Structure of DDB1 bound to DS22-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU5 37679459 Structure of DDB1 bound to SR-4835-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU6 37679459 Structure of DDB1 bound to DS55-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU7 37679459 Structure of DDB1 bound to 21195-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BU9 37679459 Structure of DDB1 bound to roscovitine-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUA 37679459 Structure of DDB1 bound to 919278-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUB 37679459 Structure of DDB1 bound to dCeMM4-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUC 37679459 Structure of DDB1 bound to dCeMM3-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUD 37679459 Structure of DDB1 bound to Z7-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUE 37679459 Structure of DDB1 bound to Z11-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUF 37679459 Structure of DDB1 bound to Z12-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUG 37679459 Structure of DDB1 bound to HQ461-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUH 37679459 Structure of DDB1 bound to WX3-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUI 37679459 Structure of DDB1 bound to DRF-053-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUJ 37679459 Structure of DDB1 bound to DS06-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUK 37679459 Structure of DDB1 bound to DS08-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUL 37679459 Structure of DDB1 bound to DS11-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUN 37679459 Structure of DDB1 bound to DS16-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUO 37679459 Structure of DDB1 bound to DS24-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUP 37679459 Structure of DDB1 bound to DS30-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUQ 37679459 Structure of DDB1 bound to DS43-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUR 37679459 Structure of DDB1 bound to DS50-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUS 37679459 Structure of DDB1 bound to DS59-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8BUT 37679459 Structure of DDB1 bound to DS61-engaged CDK12-cyclin K 2022-11-30 2023-09-13 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8C3U 37679328 Crystal Structure of human IL-1beta in complex with a low molecular weight antagonist 2022-12-28 2023-09-13 Hommel, U.,Hurth, K.,Rondeau, J.M.,Vulpetti, A.,Ostermeier, D.,Boettcher, A.,Brady, J.P.,Hediger, M.,Lehmann, S.,Koch, E.,Blechschmidt, A.,Yamamoto, R.,Tundo Dottorello, V.,Haenni-Holzinger, S.,Kaiser, C.,Lehr, P.,Lingel, A.,Mureddu, L.,Schleberger, C.,Blank, J.,Ramage, P.,Freuler, F.,Eder, J.,Bornancin, F. Discovery of a selective and biologically active low-molecular weight antagonist of human interleukin-1 beta. Nat Commun 2023 14 5497 5497 8BUM 37679459 Structure of DDB1 bound to DS15-engaged CDK12-cyclin K 2022-11-30 2023-09-20 Kozicka, Z.,Suchyta, D.J.,Focht, V.,Kempf, G.,Petzold, G.,Jentzsch, M.,Zou, C.,Di Genua, C.,Donovan, K.A.,Coomar, S.,Cigler, M.,Mayor-Ruiz, C.,Schmid-Burgk, J.L.,Haussinger, D.,Winter, G.E.,Fischer, E.S.,Slabicki, M.,Gillingham, D.,Ebert, B.L.,Thoma, N.H. Design principles for cyclin K molecular glue degraders. Nat.Chem.Biol. 2024 20 93 102 8JYG 37660465 Crystal structure of Human HPSE1 in complex with inhibitor 2023-07-03 2023-09-20 Imai, Y.,Suzuki, R.,Wakasugi, D.,Matsuda, D.,Tanaka-Yamamoto, N.,Ohki, Y.,Mima, M.,Endo, M.,Tabata, R.,Matsuzawa, H.,Hasegawa, Y.,Kato, S.,Sugisaki, M.,Miyagawa, H.,Fujimoto, N.,Fukunaga, T.,Kato, S.,Takahashi, T.,Kakinuma, H. Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor. Bioorg.Med.Chem. 2023 93 117460 117460 8PYI Human IGF1R with inhibitor 6 2023-07-25 2023-09-20 Dreyer, M.K.,Wang, J.,Elkins, J.M. Human IGF1R with inhibitor 6 To Be Published 0 0 0 0 8PYJ Human IGF1R with inhibitor 8 2023-07-25 2023-09-20 Dreyer, M.K.,Wang, J.,Elkins, J.M. Human IGF1R with inhibitor 8 To Be Published 0 0 0 0 8PYK Human IGF1R with inhibitor 47 2023-07-25 2023-09-20 Dreyer, M.K.,Wang, J.,Elkins, J.M. Human IGF1R with inhibitor 47 To Be Published 0 0 0 0 8PYL Human IGF1R with inhibitor 53 2023-07-25 2023-09-20 Dreyer, M.K.,Wang, J.,Elkins, J.M. Human IGF1R with inhibitor 53 To Be Published 0 0 0 0 8PYN Human IGF1R with inhibitor 56 2023-07-25 2023-09-20 Dreyer, M.K.,Wang, J.,Elkins, J.M. Human IGF1R with inhibitor 56 To Be Published 0 0 0 0 7ZJU 37712884 Structure of human USPL1 in covalent complex with SUMO3-2Br probe 2022-04-12 2023-09-27 Zhao, Z.,O'Dea, R.,Wendrich, K.,Kazi, N.,Gersch, M. Native Semisynthesis of Isopeptide-Linked Substrates for Specificity Analysis of Deubiquitinases and Ubl Proteases. J.Am.Chem.Soc. 2023 145 20801 20812 7ZJV 37712884 Structure of human USPL1 in covalent complex with DeltaN-SUMO2/3-PA probe 2022-04-12 2023-09-27 Zhao, Z.,O'Dea, R.,Wendrich, K.,Kazi, N.,Gersch, M. Native Semisynthesis of Isopeptide-Linked Substrates for Specificity Analysis of Deubiquitinases and Ubl Proteases. J.Am.Chem.Soc. 2023 145 20801 20812 8OMD 37712434 Crystal structure of mKHK in complex with compound-4 2023-03-31 2023-09-27 Ebenhoch, R.,Bauer, M.,Romig, H.,Gottschling, D.,Kley, J.T.,Heine, N.,Weber, A.,Uphues, I.,Nar, H.,Pautsch, A. Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallogr D Struct Biol 2023 79 871 880 7FQH Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide 2022-10-05 2023-10-11 Bartels, B.,Kuhn, B.,Benz, J.,Rudolph, M.G. Crystal Structure of a human Legumain complex To be published 0 0 0 0 7FQI Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide 2022-10-05 2023-10-11 Bartels, B.,Kuhn, B.,Benz, J.,Rudolph, M.G. Crystal Structure of a human Legumain complex To be published 0 0 0 0 7FQJ Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide 2022-10-05 2023-10-11 Bartels, B.,Kuhn, B.,Benz, J.,Rudolph, M.G. Crystal Structure of a human Legumain complex To be published 0 0 0 0 7FQK Crystal Structure of human Legumain in complex with (2S)-N-[(3S)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide 2022-10-05 2023-10-11 Bartels, B.,Kuhn, B.,Benz, J.,Rudolph, M.G. Crystal Structure of a human Legumain complex To be published 0 0 0 0 7FQL Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide 2022-10-05 2023-10-11 Bartels, B.,Kuhn, B.,Benz, J.,Rudolph, M.G. Crystal Structure of a human Legumain complex To be published 0 0 0 0 8B6N 38386755 X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta) 2022-09-27 2023-10-11 Huppertz, M.C.,Wilhelm, J.,Grenier, V.,Schneider, M.W.,Falt, T.,Porzberg, N.,Hausmann, D.,Hoffmann, D.C.,Hai, L.,Tarnawski, M.,Pino, G.,Slanchev, K.,Kolb, I.,Acuna, C.,Fenk, L.M.,Baier, H.,Hiblot, J.,Johnsson, K. Recording physiological history of cells with chemical labeling. Science 2024 383 890 897 8B6O X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta) fused to M13 2022-09-27 2023-10-11 Tarnawski, M.,Johnsson, K.,Hiblot, J. X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta) fused to M13 To Be Published 0 0 0 0 8B6P 38386755 X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 154-156 (cpHaloTag7_154-156) 2022-09-27 2023-10-11 Huppertz, M.C.,Wilhelm, J.,Grenier, V.,Schneider, M.W.,Falt, T.,Porzberg, N.,Hausmann, D.,Hoffmann, D.C.,Hai, L.,Tarnawski, M.,Pino, G.,Slanchev, K.,Kolb, I.,Acuna, C.,Fenk, L.M.,Baier, H.,Hiblot, J.,Johnsson, K. Recording physiological history of cells with chemical labeling. Science 2024 383 890 897 8B6Q X-ray structure of the haloalkane dehalogenase HaloTag7 with an insertion of Calmodulin-M13 fusion at position 154-156 that mimic the structure of CaProLa, an calcium gated protein labeling technology 2022-09-27 2023-10-11 Tarnawski, M.,Johnsson, K.,Hiblot, J. X-ray structure of the haloalkane dehalogenase HaloTag7 with an insertion of Calmodulin-M13 fusion at position 154-156 that mimic the structure of CaProLa, an calcium gated protein labeling technology To Be Published 0 0 0 0 8BWF 37564416 PTBP1 RRM1 bound to an allosteric inhibitor 2022-12-06 2023-10-11 Schmeing, S.,Amrahova, G.,Bigler, K.,Chang, J.Y.,Openy, J.,Pal, S.,Posada, L.,Gasper, R.,'t Hart, P. Rationally designed stapled peptides allosterically inhibit PTBP1-RNA-binding. Chem Sci 2023 14 8269 8278 8JUG 37861435 Crystal structure of human MMP-7 in complex with inhibitor 2023-06-26 2023-11-01 Abe-Sato, K.,Tabuse, H.,Kanazawa, H.,Kamitani, M.,Endo, M.,Tokura, S.,Wakabayashi, S.,Yahara, T.,Takeda, T.,Hitaka, K.,Gunji, E.,Kojima, N.,Oka, Y. Structure-Based Optimization and Biological Evaluation of Potent and Selective MMP-7 Inhibitors for Kidney Fibrosis. J.Med.Chem. 2023 66 14653 14668 8BGB Structure of the citrate-bound extracytoplasmic PAS domain of histidine kinase CitA from Geobacillus thermodenitrificans 2022-10-27 2023-11-08 Becker, S. Structure of the citrate-bound extracytoplasmic PAS domain of histidine kinase CitA from Geobacillus thermodenitrificans To Be Published 0 0 0 0 8BIY Citrate-free extracytoplasmic PAS domain mutant R93A of sensor histidine kinase CitA from Geobacillus thermodenitrificans 2022-11-02 2023-11-15 Becker, S. Citrate-free extracytoplasmic PAS domain mutant R93A of sensor histidine kinase CitA from Geobacillus thermodenitrificans To Be Published 0 0 0 0 8BJP The N288D mutant cytoplasmic PAS domain of Geobacillus thermodenitrificans histidine kinase CitA 2022-11-04 2023-11-15 Becker, S. The N288D mutant cytoplasmic PAS domain of Geobacillus thermodenitrificans histidine kinase CitA To Be Published 0 0 0 0 8C0T 37798285 NRS 1.2: Fluorescent Sensors for Imaging Interstitial Calcium 2022-12-19 2023-11-15 Valiente-Gabioud, A.A.,Garteizgogeascoa Suner, I.,Idziak, A.,Fabritius, A.,Basquin, J.,Angibaud, J.,Nagerl, U.V.,Singh, S.P.,Griesbeck, O. Fluorescent sensors for imaging of interstitial calcium. Nat Commun 2023 14 6220 6220 8OU3 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 8d 2023-04-21 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OU4 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11a 2023-04-21 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OU5 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11b 2023-04-21 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OU6 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11c 2023-04-21 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OU7 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11d 2023-04-22 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OU9 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11e 2023-04-22 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OUA 37902300 Cereblon isoform 4 in complex with novel Benzamide-Type Cereblon Binder 11f 2023-04-22 2023-11-15 Steinebach, C.,Bricelj, A.,Murgai, A.,Sosic, I.,Bischof, L.,Ng, Y.L.D.,Heim, C.,Maiwald, S.,Proj, M.,Voget, R.,Feller, F.,Kosmrlj, J.,Sapozhnikova, V.,Schmidt, A.,Zuleeg, M.R.,Lemnitzer, P.,Mertins, P.,Hansen, F.K.,Gutschow, M.,Kronke, J.,Hartmann, M.D. Leveraging Ligand Affinity and Properties: Discovery of Novel Benzamide-Type Cereblon Binders for the Design of PROTACs. J.Med.Chem. 2023 66 14513 14543 8OY2 37983497 Human cyclin-dependent kinase 2 in complex with inhibitor HB-29260 2023-05-03 2023-11-29 Dunbar, K.L.,Perlatti, B.,Liu, N.,Cornelius, A.,Mummau, D.,Chiang, Y.M.,Hon, L.,Nimavat, M.,Pallas, J.,Kordes, S.,Ng, H.L.,Harvey, C.J.B. Resistance gene-guided genome mining reveals the roseopurpurins as inhibitors of cyclin-dependent kinases. Proc.Natl.Acad.Sci.USA 2023 120 0 0 8QOW 38015154 LTA4 hydrolase in complex with compound 2(S) 2023-09-29 2023-12-06 Thoma, G.,Markert, C.,Lueoend, R.,Miltz, W.,Spanka, C.,Bollbuck, B.,Wolf, R.M.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Bednarczyk, D.,Wieczorek, G.,Evans, A.,Beerli, C.,Rohn, T.A. Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem. 2023 66 16410 16425 8QPN 38015154 LTA4 hydrolase in complex with compound 6(S) 2023-10-02 2023-12-06 Thoma, G.,Markert, C.,Lueoend, R.,Miltz, W.,Spanka, C.,Bollbuck, B.,Wolf, R.M.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Bednarczyk, D.,Wieczorek, G.,Evans, A.,Beerli, C.,Rohn, T.A. Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem. 2023 66 16410 16425 8QQ4 38015154 LTA4 hydrolase in complex with compound 6(R) 2023-10-03 2023-12-06 Thoma, G.,Markert, C.,Lueoend, R.,Miltz, W.,Spanka, C.,Bollbuck, B.,Wolf, R.M.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Bednarczyk, D.,Wieczorek, G.,Evans, A.,Beerli, C.,Rohn, T.A. Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem. 2023 66 16410 16425 8QVU Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex 2023-10-18 2023-12-06 Popow, J.,Farnaby, W.,Gollner, A.,Kofink, C.,Fischer, G.,Wurm, M.,Zollman, D.,Wijaya, A.,Mischerikow, N.,Hasenoehrl, C.,Prokofeva, P.,Arnhof, H.,Arce-Solano, S.,Bell, S.,Boeck, G.,Diers, E.,Frost, A.,Goodwin-Tindall, J.,Karolyi-Oezguer, J.,Khan, S.,Klawatsch, T.,Koegl, M.,Kousek, R.,Kratochvil, B.,Kropatsch, K.,Lauber, A.,McLennan, R.,Olt, S.,Peter, D.,Petermann, O.,Roessler, V.,Stolt-Bergner, P.,Strack, P.,Strauss, E.,Trainor, N.,Vetma, V.,Whitworth, C.,Zhong, S.,Quant, J.,Weinstabl, H.,Kuster, B.,Ettmayer, P.,Ciulli, A. Targeting cancer with small molecule pan-KRAS degraders Biorxiv 2023 0 0 0 8QW6 Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB 2023-10-18 2023-12-06 Popow, J.,Farnaby, W.,Gollner, A.,Kofink, C.,Fischer, G.,Wurm, M.,Zollman, D.,Wijaya, A.,Mischerikow, N.,Hasenoehrl, C.,Prokofeva, P.,Arnhof, H.,Arce-Solano, S.,Bell, S.,Boeck, G.,Diers, E.,Frost, A.,Goodwin-Tindall, J.,Karolyi-Oezguer, J.,Khan, S.,Klawatsch, T.,Koegl, M.,Kousek, R.,Kratochvil, B.,Kropatsch, K.,Lauber, A.,McLennan, R.,Olt, S.,Peter, D.,Petermann, O.,Roessler, V.,Stolt-Bergner, P.,Strack, P.,Strauss, E.,Trainor, N.,Vetma, V.,Whitworth, C.,Zhong, S.,Quant, J.,Weinstabl, H.,Kuster, B.,Ettmayer, P.,Ciulli, A. Targeting cancer with small molecule pan-KRAS degraders Biorxiv 2023 0 0 0 8QW7 Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB 2023-10-18 2023-12-06 Popow, J.,Farnaby, W.,Gollner, A.,Kofink, C.,Fischer, G.,Wurm, M.,Zollman, D.,Wijaya, A.,Mischerikow, N.,Hasenoehrl, C.,Prokofeva, P.,Arnhof, H.,Arce-Solano, S.,Bell, S.,Boeck, G.,Diers, E.,Frost, A.,Goodwin-Tindall, J.,Karolyi-Oezguer, J.,Khan, S.,Klawatsch, T.,Koegl, M.,Kousek, R.,Kratochvil, B.,Kropatsch, K.,Lauber, A.,McLennan, R.,Olt, S.,Peter, D.,Petermann, O.,Roessler, V.,Stolt-Bergner, P.,Strack, P.,Strauss, E.,Trainor, N.,Vetma, V.,Whitworth, C.,Zhong, S.,Quant, J.,Weinstabl, H.,Kuster, B.,Ettmayer, P.,Ciulli, A. Targeting cancer with small molecule pan-KRAS degraders Biorxiv 2023 0 0 0 8R1I 37974542 Human Carbonic Anhydrase II (hCAII) in complex with (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide 2023-11-02 2023-12-06 Kotschy, J.,Soldner, B.,Singh, H.,Vasa, S.K.,Linser, R. Microsecond Timescale Conformational Dynamics of a Small-Molecule Ligand within the Active Site of a Protein. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8Q7S 38065245 Crystal structure of the SARS-CoV-2 RBD (Wuhan) with neutralizing VHHs Ma6F06 and Re21H01 2023-08-16 2023-12-20 Aksu, M.,Kumar, P.,Guttler, T.,Taxer, W.,Gregor, K.,Mussil, B.,Rymarenko, O.,Stegmann, K.M.,Dickmanns, A.,Gerber, S.,Reineking, W.,Schulz, C.,Henneck, T.,Mohamed, A.,Pohlmann, G.,Ramazanoglu, M.,Mese, K.,Gross, U.,Ben-Yedidia, T.,Ovadia, O.,Fischer, D.W.,Kamensky, M.,Reichman, A.,Baumgartner, W.,von Kockritz-Blickwede, M.,Dobbelstein, M.,Gorlich, D. Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters. Antiviral Res. 2023 221 105778 105778 8Q93 38065245 Crystal structure of the SARS-COV-2 RBD with neutralizing-VHHs Re30H02 and Re21D01 2023-08-19 2023-12-20 Aksu, M.,Kumar, P.,Guttler, T.,Taxer, W.,Gregor, K.,Mussil, B.,Rymarenko, O.,Stegmann, K.M.,Dickmanns, A.,Gerber, S.,Reineking, W.,Schulz, C.,Henneck, T.,Mohamed, A.,Pohlmann, G.,Ramazanoglu, M.,Mese, K.,Gross, U.,Ben-Yedidia, T.,Ovadia, O.,Fischer, D.W.,Kamensky, M.,Reichman, A.,Baumgartner, W.,von Kockritz-Blickwede, M.,Dobbelstein, M.,Gorlich, D. Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters. Antiviral Res. 2023 221 105778 105778 8Q94 38065245 Crystal structure of The SARS-COV-2 BA.2.75 RBD with neutralizing-VHHs Re32D03 and Ma3B12 2023-08-19 2023-12-20 Aksu, M.,Kumar, P.,Guttler, T.,Taxer, W.,Gregor, K.,Mussil, B.,Rymarenko, O.,Stegmann, K.M.,Dickmanns, A.,Gerber, S.,Reineking, W.,Schulz, C.,Henneck, T.,Mohamed, A.,Pohlmann, G.,Ramazanoglu, M.,Mese, K.,Gross, U.,Ben-Yedidia, T.,Ovadia, O.,Fischer, D.W.,Kamensky, M.,Reichman, A.,Baumgartner, W.,von Kockritz-Blickwede, M.,Dobbelstein, M.,Gorlich, D. Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters. Antiviral Res. 2023 221 105778 105778 8Q95 38065245 Crystal structure of the SARS-CoV-2 BA.1 RBD with neutralizing-VHHs Ma16B06 and Ma3F05 2023-08-19 2023-12-20 Aksu, M.,Kumar, P.,Guttler, T.,Taxer, W.,Gregor, K.,Mussil, B.,Rymarenko, O.,Stegmann, K.M.,Dickmanns, A.,Gerber, S.,Reineking, W.,Schulz, C.,Henneck, T.,Mohamed, A.,Pohlmann, G.,Ramazanoglu, M.,Mese, K.,Gross, U.,Ben-Yedidia, T.,Ovadia, O.,Fischer, D.W.,Kamensky, M.,Reichman, A.,Baumgartner, W.,von Kockritz-Blickwede, M.,Dobbelstein, M.,Gorlich, D. Nanobodies to multiple spike variants and inhalation of nanobody-containing aerosols neutralize SARS-CoV-2 in cell culture and hamsters. Antiviral Res. 2023 221 105778 105778 8WD4 38065292 EGFR(L858R/T790/C797S) in complex with compound 5j 2023-09-14 2023-12-20 Kageji, H.,Momose, T.,Nagamoto, Y.,Togashi, N.,Yasumatsu, I.,Nishikawa, Y.,Kihara, K.,Hiramoto, K.,Minami, M.,Kasanuki, N.,Isoyama, T.,Naito, H. Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation. Bioorg.Med.Chem.Lett. 2023 98 129575 129575 8PQ9 38167404 c-KIT kinase domain in complex with avapritinib 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQA 38167404 c-KIT kinase domain in complex with avapritinib derivative 4 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQE 38167404 c-KIT kinase domain in complex with avapritinib derivative 11 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQF 38167404 c-KIT kinase domain in complex with avapritinib derivative 12 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQG 38167404 c-KIT T670I mutated kinase domain in complex with avapritinib 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQH 38167404 PDGFRA T674I mutant kinase domain in complex with avapritinib 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQI 38167404 PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQJ 38167404 PDGFRA wild-type kinase domain 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8PQK 38167404 APO crystal structure of PDGFRA-T674I kinase domain 2023-07-11 2023-12-27 Teuber, A.,Schulz, T.,Fletcher, B.S.,Gontla, R.,Muhlenberg, T.,Zischinsky, M.L.,Niggenaber, J.,Weisner, J.,Kleinbolting, S.B.,Lategahn, J.,Sievers, S.,Muller, M.P.,Bauer, S.,Rauh, D. Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun 2024 15 63 63 8RI2 38175811 Crystal structure of NLRP3 in complex with inhibitor NP3-562 2023-12-18 2024-01-17 Velcicky, J.,Janser, P.,Gommermann, N.,Brenneisen, S.,Ilic, S.,Vangrevelinghe, E.,Stiefl, N.,Boettcher, A.,Arnold, C.,Malinverni, C.,Dawson, J.,Murgasova, R.,Desrayaud, S.,Beltz, K.,Hinniger, A.,Dekker, C.,Farady, C.J.,Mackay, A. Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors. J.Med.Chem. 2024 67 1544 1562 8QQG Structure of BRAF in Complex With Exarafenib (KIN-2787). 2023-10-04 2024-01-24 Schmitt, A.,Costanzi, E.,Kania, R.,Chen, Y.K. Structure of BRAF in Complex With Exarafenib (KIN-2787). To Be Published 0 0 0 0 8BR5 38228402 Discovery of IRAK4 Inhibitor 41 2022-11-22 2024-01-31 Bothe, U.,Gunther, J.,Nubbemeyer, R.,Siebeneicher, H.,Ring, S.,Bomer, U.,Peters, M.,Rausch, A.,Denner, K.,Himmel, H.,Sutter, A.,Terebesi, I.,Lange, M.,Wengner, A.M.,Guimond, N.,Thaler, T.,Platzek, J.,Eberspacher, U.,Schafer, M.,Steuber, H.,Zollner, T.M.,Steinmeyer, A.,Schmidt, N. Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem. 2024 67 1225 1242 8C7I Crystal structure of the PS2 assembly factor Psb32 from the cyanobactium Thermosyncechococcus vestitus (formerly elongatus) 2023-01-16 2024-01-31 Bohn, S.,Lambertz, J.,Lo, Y.K.,Meier-Credo, J.,Fuertges, T.,Liauw, P.,Gasper, R.,Langer, J.D.,Hofmann, E.,Rudack, T.,Schuller, J.,Nowaczyk, M.M. Cryo-EM analysis of a novel photosystem II assembly intermediate that binds Psb32 To Be Published 0 0 0 0 8PPW 38239128 Structure of human PARK7 in complex with GK16S 2023-07-10 2024-01-31 Schmidt, M.,Grethe, C.,Recknagel, S.,Kipka, G.M.,Klink, N.,Gersch, M. N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8PQ0 38239128 Structure of human PARK7 in complex with GK16R 2023-07-10 2024-01-31 Schmidt, M.,Grethe, C.,Recknagel, S.,Kipka, G.M.,Klink, N.,Gersch, M. N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 8PTC 38241614 COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d 2023-07-14 2024-01-31 Butini, S.,Grether, U.,Jung, K.M.,Ligresti, A.,Allara, M.,Postmus, A.G.J.,Maramai, S.,Brogi, S.,Papa, A.,Carullo, G.,Sykes, D.,Veprintsev, D.,Federico, S.,Grillo, A.,Di Guglielmo, B.,Ramunno, A.,Stevens, A.F.,Heer, D.,Lamponi, S.,Gemma, S.,Benz, J.,Di Marzo, V.,van der Stelt, M.,Piomelli, D.,Campiani, G. Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem. 2024 67 1758 1782 8PTQ 38241614 COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l 2023-07-14 2024-01-31 Butini, S.,Grether, U.,Jung, K.M.,Ligresti, A.,Allara, M.,Postmus, A.G.J.,Maramai, S.,Brogi, S.,Papa, A.,Carullo, G.,Sykes, D.,Veprintsev, D.,Federico, S.,Grillo, A.,Di Guglielmo, B.,Ramunno, A.,Stevens, A.F.,Heer, D.,Lamponi, S.,Gemma, S.,Benz, J.,Di Marzo, V.,van der Stelt, M.,Piomelli, D.,Campiani, G. Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem. 2024 67 1758 1782 8PTR 38241614 COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5r 2023-07-14 2024-01-31 Butini, S.,Grether, U.,Jung, K.M.,Ligresti, A.,Allara, M.,Postmus, A.G.J.,Maramai, S.,Brogi, S.,Papa, A.,Carullo, G.,Sykes, D.,Veprintsev, D.,Federico, S.,Grillo, A.,Di Guglielmo, B.,Ramunno, A.,Stevens, A.F.,Heer, D.,Lamponi, S.,Gemma, S.,Benz, J.,Di Marzo, V.,van der Stelt, M.,Piomelli, D.,Campiani, G. Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem. 2024 67 1758 1782 8PW1 38239128 Structure of human UCHL1 in complex with CG341 inhibitor 2023-07-19 2024-01-31 Schmidt, M.,Grethe, C.,Recknagel, S.,Kipka, G.M.,Klink, N.,Gersch, M. N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1. Angew.Chem.Int.Ed.Engl. 2024 63 0 0 7FTF Crystal Structure of apo human cyclic GMP-AMP synthase 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTG Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTH Crystal Structure of human cyclic GMP-AMP synthase in complex with cGAMP 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTI Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-(4-fluorophenyl)-2-methylpyrazole-3-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTJ Crystal Structure of apo human cyclic GMP-AMP synthase 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTK Crystal Structure of apo human cyclic GMP-AMP synthase 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTL Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTM Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTN Crystal Structure of human cyclic GMP-AMP synthase in complex with propanedioic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTO Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTP Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTQ Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTR Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-(4-acetylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTS Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTT Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-hydroxybenzamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTU Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-N-[4-(4-chlorophenyl)sulfonylphenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTV Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-(quinolin-6-ylmethyl)benzamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTW Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTX Crystal Structure of apo human cyclic GMP-AMP synthase - hexagonal form 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTY Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FTZ Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]anilino]-1,3-thiazol-4-yl]acetic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU0 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-(trifluoromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU1 Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-2-methylpyrazole-3-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU2 Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-5-fluoro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU3 Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU4 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-fluoro-4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU5 Crystal Structure of human cyclic GMP-AMP synthase 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU6 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-benzyl-6-(2-chloro-4-methylphenyl)indazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU7 Crystal Structure of human cyclic GMP-AMP synthase 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU8 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FU9 Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUA Crystal Structure of human cyclic GMP-AMP synthase in complex with phosphate 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUB Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(pyridin-4-ylmethyl)benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUC Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-2-(morpholin-4-ylmethyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUD Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUE Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUF Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUG Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUH Crystal Structure of human cyclic GMP-AMP synthase in complex with phosphate 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUI Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUJ Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUK Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUL Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-[3-(methanesulfonamido)propyl]benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUM Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUN Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUO Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUP Crystal Structure of human cyclic GMP-AMP synthase in complex with methyl 1-benzoyl-3-methyl-5-(1,2-oxazol-5-yl)pyrazole-4-carboxylate 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUQ Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-phenylbenzimidazole-4-carboxylic acid 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 7FUR Crystal Structure of human cyclic GMP-AMP synthase in complex with 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone 2023-02-08 2024-02-21 Groebke-Zbinden, K.,Vandemeulebroucke, A.,Hilbert, M.,Rudolph, M.G. Crystal Structure of a human cyclic GMP-AMP synthase complex To be published 0 0 0 0 8CDS Crystal structure of the xhNup93-Nb4i VHH antibody 2023-02-01 2024-02-21 Guttler, T.,Colom, M.S.,Gorlich, D. Crystal structure of the xhNup93-Nb4i VHH antibody To Be Published 0 0 0 0 8CDT Crystal structure of the xNup93-Nb2t VHH antibody 2023-02-01 2024-02-21 Guttler, T.,Colom, M.S.,Gorlich, D. Crystal structure of the xNup93-Nb2t VHH antibody To Be Published 0 0 0 0 8RIJ 38348661 Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 2023-12-18 2024-02-21 Meibom, D.,Wasnaire, P.,Beyer, K.,Broehl, A.,Cancho-Grande, Y.,Elowe, N.,Henninger, K.,Johannes, S.,Jungmann, N.,Krainz, T.,Lindner, N.,Maassen, S.,MacDonald, B.,Menshykau, D.,Mittendorf, J.,Sanchez, G.,Schaefer, M.,Stefan, E.,Torge, A.,Xing, Y.,Zubov, D. BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor. J.Med.Chem. 2024 67 2907 2940 8CMP DNA-binding bacterial histone protein HBB from Bdellovibrio bacteriovorus 2023-02-20 2024-03-06 Hu, Y. Atomic resolution structure of a DNA-binding bacterial histone from Bdellovibrio bacteriovorus To Be Published 0 0 0 0 8RYS Human IL-1beta, unliganded 2024-02-09 2024-03-06 Vulpetti, A.,Rondeau, J.-M.,Bellance, M.-H.,Blank, J.,Boesch, R.,Boettcher, A.,Bornancin, F.,Buhr, S.,Connor, L.E.,Dumelin, C.E.,Esser, O.,Hediger, M.,Hintermann, S.,Hommel, U.,Koch, E.,Lapointe, G.,Leder, L.,Lehmann, S.,Lehr, P.,Meier, P.,Muller, L.,Ostermeier, D.,Ramage, P.,Schiebel-Haddad, S.,Smith, A.B.,Stojanovic, A.,Velcicky, J.,Yamamoto, R.,Hurth, K. Ligandability assessment of IL-1beta by integrated hit identification approaches To be published 0 0 0 0 8S1K Crystal Structure of human FABP4 in complex with 2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline 2024-02-15 2024-03-06 Obst, U.,Magnone, C.,Kuhn, B.,Rudolph, M.G. Crystal Structure of a human FABP4 complex To be published 0 0 0 0 8IPG Structure of HP101/N44 2023-03-14 2024-03-20 Liu, N.,Qin, B. Structure of HP101/N44 To Be Published 0 0 0 0 8RX3 38476002 LTA4 hydrolase in complex with CTX-4430 2024-02-06 2024-03-20 Thoma, G.,Miltz, W.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Klein, K.,Evans, A.,Beerli, C.,Rohn, T.A. Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem. 2024 67 5093 5108 8RX7 38476002 LTA4 hydrolase in complex with compound2 2024-02-06 2024-03-20 Thoma, G.,Miltz, W.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Klein, K.,Evans, A.,Beerli, C.,Rohn, T.A. Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem. 2024 67 5093 5108 8RX9 38476002 LTA4 hydrolase in complex with compound3 2024-02-06 2024-03-20 Thoma, G.,Miltz, W.,Srinivas, H.,Penno, C.A.,Kiffe, M.,Gajewska, M.,Klein, K.,Evans, A.,Beerli, C.,Rohn, T.A. Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor. J.Med.Chem. 2024 67 5093 5108 8TBQ The crystal structure of human VISTA extra cellular domain in complex with Fab fragment of pH-selective anti-VISTA antibody 2023-06-29 2024-03-20 Thisted, T.,Smith, F.D.,Zhang, G.,Feng, F.,Kleschenko, Y.,Mukherjee, A.,Jiang, Z.,Malhotra, K.,Biesova, Z.,Onumajuru, A.,Gaelle, M.,Takeuchi, Y.,Thiam, K.,Schreiber, R.D.,van der Horst, E.H. The pH-selective anti-VISTA antibody SNS-101 displays a favorable pharmacokinetic and safety profile and promotes anti-tumoral M1 macrophage polarization in PD-1 refractory settings To Be Published 0 0 0 0 8VHL 38505861 Structure of DHODH in Complex with Ligand 17 2024-01-02 2024-04-03 DeRatt, L.G.,Pietsch, E.C.,Cisar, J.S.,Jacoby, E.,Kazmi, F.,Matico, R.,Shaffer, P.,Tanner, A.,Wang, W.,Attar, R.,Edwards, J.P.,Kuduk, S.D. Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors. Acs Med.Chem.Lett. 2024 15 381 387 8VSG 38518735 SARS-CoV-2 main protease with covalent inhibitor 2024-01-24 2024-04-03 Carney, D.W.,Leffler, A.E.,Bell, J.A.,Chandrasinghe, A.S.,Cheng, C.,Chang, E.,Dornford, A.,Dougan, D.R.,Frye, L.L.,Grimes, M.E.,Knehans, T.,Knight, J.L.,Komandla, M.,Lane, W.,Li, H.,Newman, S.R.,Phimister, K.,Saikatendu, K.S.,Silverstein, H.,Vafaei, S. Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity. Bioorg.Med.Chem. 2024 103 117577 117577 8P0M 38565920 Crystal structure of TEAD3 in complex with IAG933 2023-05-10 2024-04-10 Chapeau, E.A.,Sansregret, L.,Galli, G.G.,Chene, P.,Wartmann, M.,Mourikis, T.P.,Jaaks, P.,Baltschukat, S.,Barbosa, I.A.M.,Bauer, D.,Brachmann, S.M.,Delaunay, C.,Estadieu, C.,Faris, J.E.,Furet, P.,Harlfinger, S.,Hueber, A.,Jimenez Nunez, E.,Kodack, D.P.,Mandon, E.,Martin, T.,Mesrouze, Y.,Romanet, V.,Scheufler, C.,Sellner, H.,Stamm, C.,Sterker, D.,Tordella, L.,Hofmann, F.,Soldermann, N.,Schmelzle, T. Direct and selective pharmacological disruption of the YAP-TEAD interface by IAG933 inhibits Hippo-dependent and RAS-MAPK-altered cancers. Nat Cancer 2024 0 0 0 8Q52 38508768 A PBP-like protein built from fragments of different folds 2023-08-08 2024-04-10 Toledo-Patino, S.,Goetz, S.K.,Shanmugaratnam, S.,Hocker, B.,Farias-Rico, J.A. Molecular handcraft of a well-folded protein chimera. Febs Lett. 2024 0 0 0 8RDP 38552426 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with spiro-isoxazol based compound 8a 2023-12-08 2024-04-10 Shevalev, R.,Bischof, L.,Sapegin, A.,Bunev, A.,Olga, G.,Kantin, G.,Kalinin, S.,Hartmann, M.D. Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode. Eur.J.Med.Chem. 2024 270 116328 116328 8RDQ 38552426 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with spiro-isoxazol based compound 8b 2023-12-08 2024-04-10 Shevalev, R.,Bischof, L.,Sapegin, A.,Bunev, A.,Olga, G.,Kantin, G.,Kalinin, S.,Hartmann, M.D. Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode. Eur.J.Med.Chem. 2024 270 116328 116328 8RDR 38552426 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with spiro-isoxazol based compound 8g 2023-12-08 2024-04-10 Shevalev, R.,Bischof, L.,Sapegin, A.,Bunev, A.,Olga, G.,Kantin, G.,Kalinin, S.,Hartmann, M.D. Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode. Eur.J.Med.Chem. 2024 270 116328 116328 8RDS 38552426 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with spiro-isoxazol based compound 8i 2023-12-08 2024-04-10 Shevalev, R.,Bischof, L.,Sapegin, A.,Bunev, A.,Olga, G.,Kantin, G.,Kalinin, S.,Hartmann, M.D. Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode. Eur.J.Med.Chem. 2024 270 116328 116328 8RDT 38552426 Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with spiro-isoxazol based compound 8j 2023-12-08 2024-04-10 Shevalev, R.,Bischof, L.,Sapegin, A.,Bunev, A.,Olga, G.,Kantin, G.,Kalinin, S.,Hartmann, M.D. Discovery and characterization of potent spiro-isoxazole-based cereblon ligands with a novel binding mode. Eur.J.Med.Chem. 2024 270 116328 116328 8K4Z Crystal structure of human MMP-7 in complex with inhibitor 2023-07-20 2024-04-17 Oka, Y.,Abe-Sato, K.,Tabuse, H.,Yasukawa, Y.,Yahara, T.,Nishimoto, T.,Kamitani, M.,Fukunaga, T.,Ochiai, N.,Kumasaka-Abe, T.,Hitaka, K.,Gunji, E.,Ohara, H.,Takeda, T.,Kojima, N.,Asami, T. Discovery of TP0628103: A Selective MMP-7 Inhibitor Based on the Mitigation of OATP Substrate Recognition through Isoelectric Point Shift Strategy To Be Published 0 0 0 0 8PFL Crystal structure of WRN helicase domain in complex with 3 2023-06-16 2024-04-24 Moebitz, H.,Cortes-Cros, M.,Scheufler, C.,Hamon, J.,Strang, R.,Wartmann, M. A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models To Be Published 2024 0 0 0 8PFO Crystal structure of WRN helicase domain in complex with HRO761 2023-06-16 2024-04-24 Moebitz, H.,Cortes-Cros, M.,Scheufler, C.,Hamon, J.,Strang, R.,Wartmann, M. A WRN inhibitor shows anti-tumor efficacy in MSI-high tumor models To Be Published 2024 0 0 0 8PFP Crystal structure of WRN helicase domain in complex with ATPgammaS 2023-06-16 2024-04-24 Moebitz, H.,Cortes-Cros, M.,Scheufler, C.,Hamon, J.,Strang, R.,Wartmann, M. Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers Nature 2024 0 0 0