PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 4Z4R 25980740 Crystal structure of GII.10 P domain in complex with 300mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4S 25980740 Crystal structure of GII.10 P domain in complex with 150mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4T 25980740 Crystal structure of GII.10 P domain in complex with 75mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4U 25980740 Crystal structure of GII.10 P domain in complex with 37.5mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4V 25980740 Crystal structure of GII.10 P domain in complex with 19mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4W 25980740 Crystal structure of GII.10 P domain in complex with 4.7mM fucose 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4Y 25980740 Crystal structure of GII.10 P domain in complex with 7.5mM B antigen (trisaccharide) 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 4Z4Z 25980740 Crystal structure of GII.10 P domain in complex with 30mM B antigen (trisaccharide) 2015-04-02 2015-05-27 Koromyslova, A.D.,Leuthold, M.M.,Bowler, M.W.,Hansman, G.S. The sweet quartet: Binding of fucose to the norovirus capsid. Virology 2015 483 203 208 5BY8 26117542 The structure of Rpf2-Rrs1 explains its role in ribosome biogenesis 2015-06-10 2015-07-08 Kharde, S.,Calvino, F.R.,Gumiero, A.,Wild, K.,Sinning, I. The structure of Rpf2-Rrs1 explains its role in ribosome biogenesis. Nucleic Acids Res. 2015 43 7083 7095 4UD1 26894667 Structure of the N Terminal domain of the MERS CoV nucleocapsid 2014-12-05 2015-12-02 Papageorgiou, N.,Lichiere, J.,Baklouti, A.,Ferron, F.,Canard, B.,Coutard, B. Structural Characterization of the N-Terminal Part of the Mers-Cov Nucleocapsid by X-Ray Diffraction and Small-Angle X-Ray Scattering Acta Crystallogr.,Sect.D 2016 72 192 0 5DK8 26750481 Human ubiquitin in the P1 space group 2015-09-03 2015-12-16 Camara-Artigas, A.,Plaza-Garrido, M.,Martinez-Rodriguez, S.,Bacarizo, J. New crystal form of human ubiquitin in the presence of magnesium. Acta Crystallogr.,Sect.F 2016 72 29 35 5CQZ 26599519 Human cytosolic 5'-nucleotidase II in complex with 3-(3-Imidazol-1-ylphenyl)-N-(9H-purin-6-yl)benzamide 2015-07-22 2015-12-23 Marton, Z.,Guillon, R.,Krimm, I.,Rahimova, R.,Egron, D.,Jordheim, L.P.,Aghajari, N.,Dumontet, C.,Perigaud, C.,Lionne, C.,Peyrottes, S.,Chaloin, L. Identification of Noncompetitive Inhibitors of Cytosolic 5'-Nucleotidase II Using a Fragment-Based Approach. J.Med.Chem. 2015 58 9680 9696 5D5X 26727489 Crystal structure of Chaetomium thermophilum Skn7 with SSRE DNA 2015-08-11 2015-12-30 Neudegger, T.,Verghese, J.,Hayer-Hartl, M.,Hartl, F.U.,Bracher, A. Structure of human heat-shock transcription factor 1 in complex with DNA. Nat.Struct.Mol.Biol. 2016 23 140 146 5DU1 26680001 Crystal structure of Dendroaspis polylepis mambalgin-1 wild-type in P21 space group. 2015-09-18 2015-12-30 Mourier, G.,Salinas, M.,Kessler, P.,Stura, E.A.,Leblanc, M.,Tepshi, L.,Besson, T.,Diochot, S.,Baron, A.,Douguet, D.,Lingueglia, E.,Servent, D. Mambalgin-1 Pain-relieving Peptide, Stepwise Solid-phase Synthesis, Crystal Structure, and Functional Domain for Acid-sensing Ion Channel 1a Inhibition. J.Biol.Chem. 2016 291 2616 2629 5DZ5 26680001 Crystal structure of Dendroaspis polylepis mambalgin-1 wild-type in P41212 space group 2015-09-25 2015-12-30 Mourier, G.,Salinas, M.,Kessler, P.,Stura, E.A.,Leblanc, M.,Tepshi, L.,Besson, T.,Diochot, S.,Baron, A.,Douguet, D.,Lingueglia, E.,Servent, D. Mambalgin-1 Pain-relieving Peptide, Stepwise Solid-phase Synthesis, Crystal Structure, and Functional Domain for Acid-sensing Ion Channel 1a Inhibition. J.Biol.Chem. 2016 291 2616 2629 5FML 26711008 Crystal structure of the endonuclease from the PA subunit of influenza B virus bound to the PB2 subunit NLS peptide 2015-11-06 2016-01-13 Thierry, E.,Guilligay, D.,Kosinski, J.,Bock, T.,Gaudon, S.,Round, A.,Pflug, A.,Hengrung, N.,El Omari, K.,Baudin, F.,Hart, D.J.,Beck, M.,Cusack, S. Influenza Polymerase Can Adopt an Alternative Configuration Involving a Radical Repacking of Pb2 Domains. Mol.Cell 2016 61 125 0 5FJQ 26858252 Structural and functional analysis of a lytic polysaccharide monooxygenase important for efficient utilization of chitin in Cellvibrio japonicus 2015-10-12 2016-02-17 Forsberg, Z.,Nelson, C.E.,Dalhus, B.,Mekasha, S.,Loose, J.S.M.,Rohr, A.K.,Eijsink, V.G.H.,Gardner, J.G.,Vaaje-Kolstad, G. Structural and Functional Analysis of a Lytic Polysaccharide Monooxygenase Important for Efficient Utilization of Chitin in Cellvibrio Japonicus J.Biol.Chem. 2016 291 7300 0 5ACH 26928935 X-ray Structure of LPMO 2015-08-17 2016-03-02 Frandsen, K.E.,Simmons, T.J.,Dupree, P.,Poulsen, J.C.,Hemsworth, G.R.,Ciano, L.,Johnston, E.M.,Tovborg, M.,Johansen, K.S.,von Freiesleben, P.,Marmuse, L.,Fort, S.,Cottaz, S.,Driguez, H.,Henrissat, B.,Lenfant, N.,Tuna, F.,Baldansuren, A.,Davies, G.J.,Lo Leggio, L.,Walton, P.H. The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases. Nat. Chem. Biol. 2016 12 298 303 5FRP 26923589 Structure of the Pds5-Scc1 complex and implications for cohesin function 2015-12-21 2016-03-02 Muir, K.W.,Kschonsak, M.,Li, Y.,Metz, J.,Haering, C.H.,Panne, D. Structure of the Pds5-Scc1 Complex and Implications for Cohesin Function Cell Rep. 2016 14 2116 0 5FRR 26923589 Structure of the Pds5-Scc1 complex and implications for cohesin function 2015-12-22 2016-03-02 Muir, K.W.,Kschonsak, M.,Li, Y.,Metz, J.,Haering, C.H.,Panne, D. Structure of the Pds5-Scc1 Complex and Implications for Cohesin Function Cell Rep. 2016 14 2116 0 5FXL 27487827 Structure of trypsin solved by MR from data collected by Direct Data Collection (DDC) using the ESRF RoboDiff goniometer 2016-03-02 2016-03-16 Nurizzo, D.,Bowler, M.W.,Caserotto, H.,Dobias, F.,Giraud, T.,Surr, J.,Guichard, N.,Papp, G.,Guijarro, M.,Mueller-Dieckmann, C.,Flot, D.,Mcsweeney, S.,Cipriani, F.,Theveneau, P.,Leonard, G.A. Robodiff: Combining a Sample Changer and Goniometer for Highly Automated Macromolecular Crystallography Experiments. Acta Crystallogr.,Sect.D 2016 72 966 0 5FXM 27487827 Structure of FAE solved by SAD from data collected by Direct Data Collection (DDC) using the ESRF RoboDiff goniometer 2016-03-02 2016-03-16 Nurizzo, D.,Bowler, M.W.,Caserotto, H.,Dobias, F.,Giraud, T.,Surr, J.,Guichard, N.,Papp, G.,Guijarro, M.,Mueller-Dieckmann, C.,Flot, D.,Mcsweeney, S.,Cipriani, F.,Theveneau, P.,Leonard, G.A. Robodiff: Combining a Sample Changer and Goniometer for Highly Automated Macromolecular Crystallography Experiments. Acta Crystallogr.,Sect.D 2016 72 966 0 5FXN 27487827 Structure of thermolysin solved by SAD from data collected by Direct Data Collection (DDC) using the ESRF RoboDiff goniometer 2016-03-02 2016-03-16 Nurizzo, D.,Bowler, M.W.,Caserotto, H.,Dobias, F.,Giraud, T.,Surr, J.,Guichard, N.,Papp, G.,Guijarro, M.,Mueller-Dieckmann, C.,Flot, D.,Mcsweeney, S.,Cipriani, F.,Theveneau, P.,Leonard, G.A. Robodiff: Combining a Sample Changer and Goniometer for Highly Automated Macromolecular Crystallography Experiments. Acta Crystallogr.,Sect.D 2016 72 966 0 5ELC 27082955 Cholera toxin El Tor B-pentamer in complex with Lewis-y 2015-11-04 2016-03-30 Heggelund, J.E.,Burschowsky, D.,Bjrnestad, V.A.,Hodnik, V.,Anderluh, G.,Krengel, U. High-Resolution Crystal Structures Elucidate the Molecular Basis of Cholera Blood Group Dependence. Plos Pathog. 2016 12 0 0 5EBH 27050125 Crystal Structure HEW Lysozyme processed with the CrystalDirect automated mounting and cryo-cooling technology 2015-10-19 2016-04-13 Zander, U.,Hoffmann, G.,Cornaciu, I.,Marquette, J.P.,Papp, G.,Landret, C.,Seroul, G.,Sinoir, J.,Rower, M.,Felisaz, F.,Rodriguez-Puente, S.,Mariaule, V.,Murphy, P.,Mathieu, M.,Cipriani, F.,Marquez, J.A. Automated harvesting and processing of protein crystals through laser photoablation. Acta Crystallogr D Struct Biol 2016 72 454 466 5I0L 27356908 Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated arylsulfonamide carboxylate water-soluble inhibitor (DC27). 2016-02-04 2016-07-06 Nuti, E.,Cuffaro, D.,D'Andrea, F.,Rosalia, L.,Tepshi, L.,Fabbi, M.,Carbotti, G.,Ferrini, S.,Santamaria, S.,Camodeca, C.,Ciccone, L.,Orlandini, E.,Nencetti, S.,Stura, E.A.,Dive, V.,Rossello, A. 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Proc.Natl.Acad.Sci.USA 2016 113 0 0 5JXE 27325296 Human PD-1 ectodomain complexed with Pembrolizumab Fab 2016-05-13 2016-08-10 Na, Z.,Yeo, S.P.,Bharath, S.R.,Bowler, M.W.,Balijkcij, E.,Wang, C.I.,Song, H. Structural basis for blocking PD-1-mediated immune suppression by therapeutic antibody pembrolizumab. Cell Res. 2017 27 147 150 5CW2 Crystal structure of Epoxide Hydrolase A from Mycobacterium thermoresistibile 2015-07-27 2016-08-17 Schulz, E.C.,Wilmanns, M.,Henderson, S.,Southall, S. The crystal structure of mycobacterial Epoxide Hydrolase A To Be Published 0 0 0 0 5JCJ 27411733 Trypanosoma brucei PTR1 in complex with inhibitor NMT-H037 (compound 7) 2016-04-15 2016-08-17 Borsari, C.,Luciani, R.,Pozzi, C.,Poehner, I.,Henrich, S.,Trande, M.,Cordeiro-da-Silva, A.,Santarem, N.,Baptista, C.,Tait, A.,Di Pisa, F.,Dello Iacono, L.,Landi, G.,Gul, S.,Wolf, M.,Kuzikov, M.,Ellinger, B.,Reinshagen, J.,Witt, G.,Gribbon, P.,Kohler, M.,Keminer, O.,Behrens, B.,Costantino, L.,Tejera Nevado, P.,Bifeld, E.,Eick, J.,Clos, J.,Torrado, J.,Jimenez-Anton, M.D.,Corral, M.J.,Alunda, J.M.,Pellati, F.,Wade, R.C.,Ferrari, S.,Mangani, S.,Costi, M.P. Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs. J.Med.Chem. 2016 59 7598 7616 5DMB 27551070 Crystal structure of a translational regulator bound to a flagellar assembly factor 2015-09-08 2016-08-24 Altegoer, F.,Rensing, S.A.,Bange, G. Structural basis for the CsrA-dependent modulation of translation initiation by an ancient regulatory protein. Proc.Natl.Acad.Sci.USA 2016 113 10168 10173 5IKB 27524200 Crystal structure of the kainate receptor GluK4 ligand binding domain in complex with kainate 2016-03-03 2016-08-24 Kristensen, O.,Kristensen, L.B.,Mollerud, S.,Frydenvang, K.,Pickering, D.S.,Kastrup, J.S. The Structure of a High-Affinity Kainate Receptor: GluK4 Ligand-Binding Domain Crystallized with Kainate. Structure 2016 24 1582 1589 5ECA Crystal structure of a chimeric c-Src-SH3 domain with the sequence of the RT-loop from the Abl-SH3 domain at pH 6.5 2015-10-20 2016-11-09 Camara-Artigas, A. Crystal structure of a chimeric c-Src-SH3 domain with the sequence of the RT-loop from the Abl-SH3 domain at pH 6.5 to be published 0 0 0 0 5LHE 27827353 Phosphoribosyl anthranilate isomerase from Thermococcus kodakaraensis 2016-07-11 2016-11-09 Perveen, S.,Rashid, N.,Papageorgiou, A.C. 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PLoS Pathog. 2016 12 0 0 5LKR 27908752 Human Butyrylcholinesterase complexed with N-Propargyliperidines 2016-07-23 2016-12-14 Kosak, U.,Knez, D.,Coquelle, N.,Brus, B.,Pislar, A.,Nachon, F.,Brazzolotto, X.,Kos, J.,Colletier, J.P.,Gobec, S. N-Propargylpiperidines with naphthalene-2-carboxamide or naphthalene-2-sulfonamide moieties: Potential multifunctional anti-Alzheimer's agents. Bioorg. Med. Chem. 2017 25 633 645 5FQJ 28719578 W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase bound to 5(6)-nitrobenzotriazole (TS-analog) 2015-12-11 2016-12-21 Risso, V.A.,Martinez-Rodriguez, S.,Candel, A.M.,Kruger, D.M.,Pantoja-Uceda, D.,Ortega-Munoz, M.,Santoyo-Gonzalez, F.,Gaucher, E.A.,Kamerlin, S.C.L.,Bruix, M.,Gavira, J.A.,Sanchez-Ruiz, J.M. De novo active sites for resurrected Precambrian enzymes. Nat Commun 2017 8 16113 16113 5JCT 28004573 Crystal Structure of Human Pirin in complex with a Chemical Probe pyrrolidine 24 2016-04-15 2017-01-11 Cheeseman, M.D.,Chessum, N.E.,Rye, C.S.,Pasqua, A.E.,Tucker, M.J.,Wilding, B.,Evans, L.E.,Lepri, S.,Richards, M.,Sharp, S.Y.,Ali, S.,Rowlands, M.,O'Fee, L.,Miah, A.,Hayes, A.,Henley, A.T.,Powers, M.,Te Poele, R.,De Billy, E.,Pellegrino, L.,Raynaud, F.,Burke, R.,van Montfort, R.L.,Eccles, S.A.,Workman, P.,Jones, K. Discovery of a Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand from a Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen. J. Med. Chem. 2017 60 180 201 5M7N 28088479 Crystal structure of NtrX from Brucella abortus in complex with ATP processed with the CrystalDirect automated mounting and cryo-cooling technology 2016-10-28 2017-01-25 Fernandez, I.,Cornaciu, I.,Carrica, M.D.,Uchikawa, E.,Hoffmann, G.,Sieira, R.,Marquez, J.A.,Goldbaum, F.A. 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Sci Rep 2017 7 46282 46282 5M63 28439022 Crystal structure of group B Streptococcus type III DP2 oligosaccharide bound to Fab NVS-1-19-5 2016-10-24 2017-05-03 Carboni, F.,Adamo, R.,Fabbrini, M.,De Ricco, R.,Cattaneo, V.,Brogioni, B.,Veggi, D.,Pinto, V.,Passalacqua, I.,Oldrini, D.,Rappuoli, R.,Malito, E.,Margarit, I.Y.R.,Berti, F. Structure of a protective epitope of group B Streptococcus type III capsular polysaccharide. Proc. Natl. Acad. Sci. U.S.A. 2017 114 5017 5022 5MG9 28578406 Putative Ancestral Mamba toxin 1 (AncTx1-W28R/I38S) 2016-11-21 2017-05-03 Blanchet, G.,Alili, D.,Protte, A.,Upert, G.,Gilles, N.,Tepshi, L.,Stura, E.A.,Mourier, G.,Servent, D. Ancestral protein resurrection and engineering opportunities of the mamba aminergic toxins. Sci Rep 2017 7 2701 2701 5N16 28516956 First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 1) 2017-02-05 2017-05-31 Mietton, F.,Ferri, E.,Champleboux, M.,Zala, N.,Maubon, D.,Zhou, Y.,Harbut, M.,Spittler, D.,Garnaud, C.,Courcon, M.,Chauvel, M.,d'Enfert, C.,Kashemirov, B.A.,Hull, M.,Cornet, M.,McKenna, C.E.,Govin, J.,Petosa, C. Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun 2017 8 15482 15482 5N17 28516956 First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3) 2017-02-05 2017-05-31 Mietton, F.,Ferri, E.,Champleboux, M.,Zala, N.,Maubon, D.,Zhou, Y.,Harbut, M.,Spittler, D.,Garnaud, C.,Courcon, M.,Chauvel, M.,d'Enfert, C.,Kashemirov, B.A.,Hull, M.,Cornet, M.,McKenna, C.E.,Govin, J.,Petosa, C. Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun 2017 8 15482 15482 5N18 28516956 Second Bromodomain (BD2) from Candida albicans Bdf1 bound to an imidazopyridine (compound 2) 2017-02-05 2017-05-31 Mietton, F.,Ferri, E.,Champleboux, M.,Zala, N.,Maubon, D.,Zhou, Y.,Harbut, M.,Spittler, D.,Garnaud, C.,Courcon, M.,Chauvel, M.,d'Enfert, C.,Kashemirov, B.A.,Hull, M.,Cornet, M.,McKenna, C.E.,Govin, J.,Petosa, C. Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun 2017 8 15482 15482 5N93 28539250 TTK kinase domain in complex with TC-Mps1-12 2017-02-24 2017-05-31 Uitdehaag, J.C.M.,de Man, J.,Willemsen-Seegers, N.,Prinsen, M.B.W.,Libouban, M.A.A.,Sterrenburg, J.G.,de Wit, J.J.P.,de Vetter, J.R.F.,de Roos, J.A.D.M.,Buijsman, R.C.,Zaman, G.J.R. Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. 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Structural Insights into the Forward and Reverse Enzymatic Reactions in Human Adenine Phosphoribosyltransferase. Cell Chem Biol 2018 25 666 0 6FTV 30063237 X-ray structure of human heavy chain ferritin in complex with NAMI A 2018-02-23 2018-08-15 Ciambellotti, S.,Pratesi, A.,Severi, M.,Ferraro, G.,Alessio, E.,Merlino, A.,Messori, L. The NAMI A - human ferritin system: a biophysical characterization. Dalton Trans 2018 47 11429 11437 6FA4 30093669 Antibody derived (Abd-7) small molecule binding to KRAS. 2017-12-15 2018-08-22 Quevedo, C.E.,Cruz-Migoni, A.,Bery, N.,Miller, A.,Tanaka, T.,Petch, D.,Bataille, C.J.R.,Lee, L.Y.W.,Fallon, P.S.,Tulmin, H.,Ehebauer, M.T.,Fernandez-Fuentes, N.,Russell, A.J.,Carr, S.B.,Phillips, S.E.V.,Rabbitts, T.H. Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment. 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ACS Med Chem Lett 2018 9 1199 1204 6F5K 30395580 Crystal structure of laccase from Myceliophthora thermophila 2017-12-01 2018-12-12 Ernst, H.A.,Jorgensen, L.J.,Bukh, C.,Piontek, K.,Plattner, D.A.,Ostergaard, L.H.,Larsen, S.,Bjerrum, M.J. A comparative structural analysis of the surface properties of asco-laccases. Plos One 2018 13 0 0 6HBB 30675061 Crystal Structure of the small subunit-like domain 1 of CcmM from Synechococcus elongatus (strain PCC 7942) 2018-08-10 2018-12-12 Wang, H.,Yan, X.,Aigner, H.,Bracher, A.,Nguyen, N.D.,Hee, W.Y.,Long, B.M.,Price, G.D.,Hartl, F.U.,Hayer-Hartl, M. Rubisco condensate formation by CcmM in beta-carboxysome biogenesis. Nature 2019 566 131 135 6IEO 30511675 Crystal structure of Mycobacterium tuberculosis HtrA1 (Rv1223) in regulated conformation 2018-09-14 2018-12-19 Gupta, A.K.,Behera, D.,Gopal, B. The crystal structure of Mycobacterium tuberculosis high-temperature requirement A protein reveals an autoregulatory mechanism. 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Elife 2021 10 0 0 6ZZM 34819376 Crystal structure of the catalytic domain of Corynebacterium mustelae predicted acetyltransferase AceF (E2p). 2020-08-04 2021-08-18 Bruch, E.M.,Vilela, P.,Yang, L.,Boyko, A.,Lexa-Sapart, N.,Raynal, B.,Alzari, P.M.,Bellinzoni, M. Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6ZZN 34819376 Crystal structure of the cubic catalytic core of the Mycobacterium tuberculosis branched-chain alphaketoacid acyltransferase component (E2b). 2020-08-04 2021-08-18 Bruch, E.M.,Vilela, P.,Yang, L.,Boyko, A.,Lexa-Sapart, N.,Raynal, B.,Alzari, P.M.,Bellinzoni, M. Actinobacteria challenge the paradigm: A unique protein architecture for a well-known, central metabolic complex. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7A0A Crystal structure of mouse CSAD in apo form 2020-08-07 2021-08-18 Mahootchi, E.,Raasakka, A.,Luan, W.,Muruganandam, G.,Loris, R.,Haavik, J.,Kursula, P. 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Eur.J.Med.Chem. 2022 237 114362 114362 7PX7 35500474 PARP15 catalytic domain in complex with OUL242 2021-10-08 2022-05-11 Nizi, M.G.,Maksimainen, M.M.,Murthy, S.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Sowa, S.T.,Galera-Prat, A.,Prunskaite-Hyyrylainen, R.,Luscher, B.,Korn, P.,Lehtio, L.,Tabarrini, O. Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15. Eur.J.Med.Chem. 2022 237 114362 114362 7XFW 36596432 Crystal structure of the ternary complex of Peptidoglycan recognition protein, PGRP-S with hexanoic and tartaric acids at 2.07 A resolution. 2022-04-02 2022-05-11 Maurya, A.,Sharma, P.,Singh, P.K.,Viswanathan, V.,Kaur, P.,Sharma, S.,Singh, T.P. Structure of the complex of camel peptidoglycan recognition protein-S with hexanoic acid reveals novel features of the versatile ligand-binding site at the dimeric interface. Biochim Biophys Acta Proteins 2022 1871 140887 140887 7XFX Crystal structure of the ternary complex of Peptidoglycan recognition protein, PGRP-S with hexanoic and tartaric acids at 2.28 A resolution. 2022-04-02 2022-05-11 Maurya, A.,Singh, P.K.,Viswanathan, V.,Sharma, P.,Sharma, S.,Singh, T.P. Crystal structure of the ternary complex of Peptidoglycan recognition protein, PGRP-S with hexanoic and tartaric acids at 2.28 A resolution. To Be Published 0 0 0 0 7XFY Crystal structure of the ternary complex of Peptidoglycan recognition protein, PGRP-S with hexanoic and tartaric acids at 2.67 A resolution. 2022-04-02 2022-05-11 Maurya, A.,Singh, P.K.,Viswanathan, V.,Sharma, P.,Sharma, S.,Singh, T.P. Crystal structure of the ternary complex of Peptidoglycan recognition protein, PGRP-S with hexanoic and tartaric acids at 2.67 A resolution. To Be Published 0 0 0 0 7Z43 35605026 Influenza B polymerase with Pol II pSer5 CTD peptide mimic bound in site 1B and 2B 2022-03-03 2022-05-11 Krischuns, T.,Isel, C.,Drncova, P.,Lukarska, M.,Pflug, A.,Paisant, S.,Navratil, V.,Cusack, S.,Naffakh, N. Type B and type A influenza polymerases have evolved distinct binding interfaces to recruit the RNA polymerase II CTD. Plos Pathog. 2022 18 0 0 7OYJ 35389210 Crystal structure of hTEAD2 in complex with fragment at the interface 2 2021-06-24 2022-05-25 Liberelle, M.,Toulotte, F.,Renault, N.,Gelin, M.,Allemand, F.,Melnyk, P.,Guichou, J.F.,Cotelle, P. Toward the Design of Ligands Selective for the C-Terminal Domain of TEADs. J.Med.Chem. 2022 65 5926 5940 7P0P 35538231 NAF-1 bound to M1 molecule 2021-06-30 2022-05-25 Marjault, H.B.,Karmi, O.,Zuo, K.,Michaeli, D.,Eisenberg-Domovich, Y.,Rossetti, G.,de Chassey, B.,Vonderscher, J.,Cabantchik, I.,Carloni, P.,Mittler, R.,Livnah, O.,Meldrum, E.,Nechushtai, R. An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters. Commun Biol 2022 5 437 437 7OGI Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide 2021-05-06 2022-06-01 Silva, D.O.,Graedler, U.,Bandeiras, T.M. Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide To Be Published 0 0 0 0 7OJO Tankyrase 2 in complex with two small molecule fragments 2021-05-17 2022-06-01 Sowa, S.T.,Lehtio, L. Tankyrase 2 in complex with an inhibitor (OM-153) To Be Published 0 0 0 0 7OPW Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ136 2021-06-01 2022-06-08 Centorrino, F.,Wu, Q.,Cossar, P.,Brunsveld, L.,Ottmann, C. A crystallography-based study of fragment extensions into the 14-3-3 binding groove To Be Published 0 0 0 0 7Q7S 35657291 Crystal structure of human BCL6 BTB domain in complex with compound 4 2021-11-09 2022-06-15 Davis, O.A.,Cheung, K.J.,Brennan, A.,Lloyd, M.G.,Rodrigues, M.J.,Pierrat, O.A.,Collie, G.W.,Le Bihan, Y.V.,Huckvale, R.,Harnden, A.C.,Varela, A.,Bright, M.D.,Eve, P.,Hayes, A.,Henley, A.T.,Carter, M.D.,McAndrew, P.C.,Talbot, R.,Burke, R.,van Montfort, R.L.M.,Raynaud, F.I.,Rossanese, O.W.,Meniconi, M.,Bellenie, B.R.,Hoelder, S. Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem. 2022 65 8169 8190 7OQ7 Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ162 2021-06-02 2022-06-22 Centorrino, F.,Wu, Q.,Cossar, P.,Brunsveld, L.,Ottmann, C. A crystallography-based study of fragment extensions into the 14-3-3 binding groove To Be Published 0 0 0 0 7OQ8 Ternary complex of 14-3-3 sigma, Estrogen Receptor alfa phosphopeptide, and WQ178 2021-06-02 2022-06-22 Centorrino, F.,Wu, Q.,Cossar, P.,Brunsveld, L.,Ottmann, C. A crystallography-based study of fragment extensions into the 14-3-3 binding groove To Be Published 0 0 0 0 7QVB 35801857 Crystal structure of the DNA-binding protein DdrC from Deinococcus radiodurans 2022-01-20 2022-06-22 Banneville, A.S.,Bouthier de la Tour, C.,De Bonis, S.,Hognon, C.,Colletier, J.P.,Teulon, J.M.,Le Roy, A.,Pellequer, J.L.,Monari, A.,Dehez, F.,Confalonieri, F.,Servant, P.,Timmins, J. Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction. Nucleic Acids Res. 2022 50 7680 7696 7OWB 36874276 Chimeric carminomycin-4-O-methyltransferase (DnrK) with a region from 10-hydroxylase CalMB 2021-06-17 2022-07-13 Dinis, P.,Tirkkonen, H.,Wandi, B.N.,Siitonen, V.,Niemi, J.,Grocholski, T.,Metsa-Ketela, M. Evolution-inspired engineering of anthracycline methyltransferases. Pnas Nexus 2023 2 0 0 7P0E Crystal structure of human filamin C domains 14-15 cardiovascular disease causing mutation G1676R 2021-06-29 2022-07-13 Mlynek, G.,Djinovic-Carugo, K. Analysis and prediction of pathogenic missense variants in human filamin C To Be Published 0 0 0 0 7P22 Thaumatin-like protein of Amycolatopsis rifamycinica 2021-07-03 2022-07-13 Eder, M.,Keller, W.,Hofer, G.,Odabas, M. The structure of Thaumatin-like proteins of a bacterial, a fungal and an animal origin To Be Published 0 0 0 0 7PI6 36038546 Trypanosoma brucei ISG65 bound to human complement C3d 2021-08-19 2022-07-27 Macleod, O.J.S.,Cook, A.D.,Webb, H.,Crow, M.,Burns, R.,Redpath, M.,Seisenberger, S.,Trevor, C.E.,Peacock, L.,Schwede, A.,Kimblin, N.,Francisco, A.F.,Pepperl, J.,Rust, S.,Voorheis, P.,Gibson, W.,Taylor, M.C.,Higgins, M.K.,Carrington, M. Invariant surface glycoprotein 65 of Trypanosoma brucei is a complement C3 receptor. Nat Commun 2022 13 5085 5085 7TDS 35835123 Labrum-interacting protein from saliva LIPS-2 (34K-2) from Aedes albopictus, native data 2022-01-03 2022-07-27 Arnoldi, I.,Mancini, G.,Fumagalli, M.,Gastaldi, D.,D'Andrea, L.,Bandi, C.,Di Venere, M.,Iadarola, P.,Forneris, F.,Gabrieli, P. A salivary factor binds a cuticular protein and modulates biting by inducing morphological changes in the mosquito labrum. Curr.Biol. 2022 32 3493 0 7YX1 35919616 Sandercyanin fluorescent protein - Y142A variant bound to BV 2022-02-15 2022-07-27 Ghosh, S.,Mondal, S.,Yadav, K.,Aggarwal, S.,Schaefer, W.F.,Narayana, C.,Subramanian, R. Modulation of biliverdin dynamics and spectral properties by Sandercyanin. Rsc Adv 2022 12 20296 20304 7NMR 35613051 Crystal structure of beta-2-microglobulin D76S mutant 2021-02-23 2022-08-03 Guthertz, N.,van der Kant, R.,Martinez, R.M.,Xu, Y.,Trinh, C.,Iorga, B.I.,Rousseau, F.,Schymkowitz, J.,Brockwell, D.J.,Radford, S.E. The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7NMT 35613051 Crystal structure of beta-2-microglobulin D76G mutant 2021-02-23 2022-08-03 Guthertz, N.,van der Kant, R.,Martinez, R.M.,Xu, Y.,Trinh, C.,Iorga, B.I.,Rousseau, F.,Schymkowitz, J.,Brockwell, D.J.,Radford, S.E. The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7NMV 35613051 Crystal structure of beta-2-microglobulin D76Q mutant 2021-02-23 2022-08-03 Guthertz, N.,van der Kant, R.,Martinez, R.M.,Xu, Y.,Trinh, C.,Iorga, B.I.,Rousseau, F.,Schymkowitz, J.,Brockwell, D.J.,Radford, S.E. The effect of mutation on an aggregation-prone protein: An in vivo, in vitro, and in silico analysis. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7Q4A 35921477 Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib 2021-10-29 2022-08-03 Swale, C.,Bellini, V.,Bowler, M.W.,Flore, N.,Brenier-Pinchart, M.P.,Cannella, D.,Belmudes, L.,Mas, C.,Coute, Y.,Laurent, F.,Scherf, A.,Bougdour, A.,Hakimi, M.A. Altiratinib blocks Toxoplasma gondii and Plasmodium falciparum development by selectively targeting a spliceosome kinase. Sci Transl Med 2022 14 0 0 7ZZK 35881507 Structure of the N-acetyl-D-glucosamine oxidase from Ralstonia Solanacearum 2022-05-25 2022-08-03 Boverio, A.,Widodo, W.S.,Santema, L.L.,Rozeboom, H.J.,Xiang, R.,Guallar, V.,Mattevi, A.,Fraaije, M.W. Structural Elucidation and Engineering of a Bacterial Carbohydrate Oxidase. Biochemistry 2023 62 429 436 7Z21 36039758 BAF A12T bound to the lamin A/C Ig-fold domain 2022-02-25 2022-08-24 Janssen, A.,Marcelot, A.,Breusegem, S.,Legrand, P.,Zinn-Justin, S.,Larrieu, D. The BAF A12T mutation disrupts lamin A/C interaction, impairing robust repair of nuclear envelope ruptures in Nestor-Guillermo progeria syndrome cells. Nucleic Acids Res. 2022 50 9260 9278 7ZVM 35955607 Thermococcus barophilus phosphomannose isomerase protein structure at 1.6 A 2022-05-16 2022-08-24 Calio, A.,Dubois, C.,Fontanay, S.,Koza, M.M.,Hoh, F.,Roumestand, C.,Oger, P.,Peters, J. Unravelling the Adaptation Mechanisms to High Pressure in Proteins. Int J Mol Sci 2022 23 0 0 7ZVY 35955607 Thermococcus kadokarensis phosphomannose isomerase 2022-05-17 2022-08-24 Calio, A.,Dubois, C.,Fontanay, S.,Koza, M.M.,Hoh, F.,Roumestand, C.,Oger, P.,Peters, J. Unravelling the Adaptation Mechanisms to High Pressure in Proteins. Int J Mol Sci 2022 23 0 0 7PHD 36874276 Chimeric carminomycin-4-O-methyltransferase (DnrK) with a region from 10-decarboxylase TamK 2021-08-17 2022-09-07 Dinis, P.,Tirkkonen, H.,Wandi, B.N.,Siitonen, V.,Niemi, J.,Grocholski, T.,Metsa-Ketela, M. Evolution-inspired engineering of anthracycline methyltransferases. Pnas Nexus 2023 2 0 0 8ARF 36107127 Crystal structure of the N-terminal parallel dimeric coiled-coil region of the human kinetochore associated protein Spindly 2022-08-16 2022-09-07 d'Amico, E.A.,Ud Din Ahmad, M.,Cmentowski, V.,Girbig, M.,Muller, F.,Wohlgemuth, S.,Brockmeyer, A.,Maffini, S.,Janning, P.,Vetter, I.R.,Carter, A.P.,Perrakis, A.,Musacchio, A. Conformational transitions of the Spindly adaptor underlie its interaction with Dynein and Dynactin. J.Cell Biol. 2022 221 0 0 7Z06 36122228 Structure of YwlG (Q2FF14) from Staphylococcus aureus 2022-02-22 2022-09-21 Ranava, D.,Scheidler, C.M.,Pfanzelt, M.,Fiedler, M.,Sieber, S.A.,Schneider, S.,Yap, M.F. Bidirectional sequestration between a bacterial hibernation factor and a glutamate metabolizing protein. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7QZT 36105334 BAZ2A bromodomain in complex with isoquinoline derivative fragment 9 2022-01-31 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7R01 36105334 BAZ2A bromodomain in complex with N-acetylpiperazine derivative fragment 18 2022-02-01 2022-09-28 Dalle Vedove, A.,Cazzanelli, G.,Batiste, L.,Marchand, J.R.,Spiliotopoulos, D.,Corsi, J.,D'Agostino, V.G.,Caflisch, A.,Lolli, G. Identification of a BAZ2A-Bromodomain Hit Compound by Fragment Growing. Acs Med.Chem.Lett. 2022 13 1434 1443 7PUI Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-pyridineboronic acid 2021-09-30 2022-10-05 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7PVE Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-bromo-1H-imidazole 2021-10-02 2022-10-05 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PVF Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-hydroxy-1lambda6-thietane-1,1-dione 2021-10-02 2022-10-05 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PVG Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with isonicotinic acid 2021-10-02 2022-10-05 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PY9 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with (pyrrolidin-2-yl)methanol 2021-10-09 2022-10-12 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PYA Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-Hydroxyazetidine hydrochloride 2021-10-09 2022-10-12 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PYB Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Hydroxypyridine 2021-10-09 2022-10-12 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7PYC Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine 2021-10-09 2022-10-12 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7ZOT 36210037 crystal structure of PLAAT4 N-terminal domain 2022-04-26 2022-10-26 Wehlin, A.,Cornaciu, I.,Marquez, J.A.,Perrakis, A.,von Castelmur, E. Crystal structure of the phospholipase A and acyltransferase 4 (PLAAT4) catalytic domain. J.Struct.Biol. 2022 214 107903 107903 7ZOT 36210037 crystal structure of PLAAT4 N-terminal domain 2022-04-26 2022-10-26 Wehlin, A.,Cornaciu, I.,Marquez, J.A.,Perrakis, A.,von Castelmur, E. Crystal structure of the phospholipase A and acyltransferase 4 (PLAAT4) catalytic domain. J.Struct.Biol. 2022 214 107903 107903 7ZUH 36173746 PENICILLIN-BINDING PROTEIN 1B (PBP-1B) Streptococcus pneumoniae R6 2022-05-12 2022-11-02 Flanders, P.L.,Contreras-Martel, C.,Brown, N.W.,Shirley, J.D.,Martins, A.,Nauta, K.N.,Dessen, A.,Carlson, E.E.,Ambrose, E.A. Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol. 2022 17 3110 3120 7ZUI 36173746 PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 5Az - Streptococcus pneumoniae R6 2022-05-12 2022-11-02 Flanders, P.L.,Contreras-Martel, C.,Brown, N.W.,Shirley, J.D.,Martins, A.,Nauta, K.N.,Dessen, A.,Carlson, E.E.,Ambrose, E.A. Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol. 2022 17 3110 3120 7ZUJ 36173746 PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 6Az - Streptococcus pneumoniae R6 2022-05-12 2022-11-02 Flanders, P.L.,Contreras-Martel, C.,Brown, N.W.,Shirley, J.D.,Martins, A.,Nauta, K.N.,Dessen, A.,Carlson, E.E.,Ambrose, E.A. Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol. 2022 17 3110 3120 7ZUK 36173746 PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with lactone 7Az - Streptococcus pneumoniae R6 2022-05-12 2022-11-02 Flanders, P.L.,Contreras-Martel, C.,Brown, N.W.,Shirley, J.D.,Martins, A.,Nauta, K.N.,Dessen, A.,Carlson, E.E.,Ambrose, E.A. Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol. 2022 17 3110 3120 7ZUL 36173746 PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with 8Az lactone - Streptococcus pneumoniae R6 2022-05-12 2022-11-02 Flanders, P.L.,Contreras-Martel, C.,Brown, N.W.,Shirley, J.D.,Martins, A.,Nauta, K.N.,Dessen, A.,Carlson, E.E.,Ambrose, E.A. Combined Structural Analysis and Molecular Dynamics Reveal Penicillin-Binding Protein Inhibition Mode with beta-Lactones. Acs Chem.Biol. 2022 17 3110 3120 7Q2I Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with Tetrahydrofurfurylamine 2021-10-25 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7Q2K Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-pyrrolidinone 2021-10-25 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7Q2L Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-Aminopyrrolidin-2-one hydrochloride 2021-10-25 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7Q2V Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1-methylpyrrolidin-3-ol 2021-10-26 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7Q3M Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-hydroxypiperidine 2021-10-28 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7Q3W Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with (R)-2-Aminobutanamide hydrochloride 2021-10-28 2022-11-09 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7ZWO 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 2 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWR 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 11 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWS 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 13 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWU 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 15 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWV 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 17 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWX 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 19 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 7ZWZ 36329085 Crystal structure of human BCL6 BTB domain in complex with compound 22 2022-05-19 2022-11-16 Pierrat, O.A.,Liu, M.,Collie, G.W.,Shetty, K.,Rodrigues, M.J.,Le Bihan, Y.V.,Gunnell, E.A.,McAndrew, P.C.,Stubbs, M.,Rowlands, M.G.,Yahya, N.,Shehu, E.,Talbot, R.,Pickard, L.,Bellenie, B.R.,Cheung, K.J.,Drouin, L.,Innocenti, P.,Woodward, H.,Davis, O.A.,Lloyd, M.G.,Varela, A.,Huckvale, R.,Broccatelli, F.,Carter, M.,Galiwango, D.,Hayes, A.,Raynaud, F.I.,Bryant, C.,Whittaker, S.,Rossanese, O.W.,Hoelder, S.,Burke, R.,van Montfort, R.L.M. Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep 2022 12 18633 18633 8APZ 36342942 Crystal structure of wild-type L-N-Carbamoylase from Sinorhizobium meliloti 2022-08-11 2022-11-16 Rubini, R.,Jansen, S.C.,Beekhuis, H.,Rozeboom, H.J.,Mayer, C. Selecting Better Biocatalysts by Complementing Recoded Bacteria. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8AQ0 36342942 Crystal structure of L-N-Carbamoylase from Sinorhizobium meliloti mutant L217G/F329C 2022-08-11 2022-11-16 Rubini, R.,Jansen, S.C.,Beekhuis, H.,Rozeboom, H.J.,Mayer, C. Selecting Better Biocatalysts by Complementing Recoded Bacteria. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7Q2M Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with but-3-yn-2-amine hydrochloride 2021-10-25 2022-11-23 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 8A4Y 36412088 SARS-CoV-2 non-structural protein-1 (nsp1) in complex with N-(2,3-dihydro-1H-inden-5-yl)acetamide 2022-06-13 2022-11-23 Borsatto, A.,Akkad, O.,Galdadas, I.,Ma, S.,Damfo, S.,Haider, S.,Kozielski, F.,Estarellas, C.,Gervasio, F.L. Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other beta-coronaviruses by simulations and crystallography. Elife 2022 11 0 0 8AS0 36317676 PD-1 extracellular domain in complex with Fab fragment from D12 antibody 2022-08-17 2022-11-23 Peissert, F.,Pluss, L.,Giudice, A.M.,Ongaro, T.,Villa, A.,Elsayed, A.,Nadal, L.,Dakhel Plaza, S.,Scietti, L.,Puca, E.,De Luca, R.,Forneris, F.,Neri, D. Selection of a PD-1 blocking antibody from a novel fully human phage display library. Protein Sci. 2022 31 0 0 8AYS 36293303 SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 4-(2-aminothiazol-4-yl)phenol 2022-09-03 2022-11-23 Ma, S.,Damfo, S.,Lou, J.,Pinotsis, N.,Bowler, M.W.,Haider, S.,Kozielski, F. Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening. Int J Mol Sci 2022 23 0 0 8AZ8 36293303 SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 2-(benzylamino)ethan-1-ol 2022-09-05 2022-11-23 Ma, S.,Damfo, S.,Lou, J.,Pinotsis, N.,Bowler, M.W.,Haider, S.,Kozielski, F. Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening. Int J Mol Sci 2022 23 0 0 7Q9V Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1-(1,3-oxazol-4-yl)methanamine 2021-11-15 2022-11-30 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7Q9W Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-(aminomethyl)pyridin-2-amine 2021-11-15 2022-11-30 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7QA7 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with Cyclopropanemethylamine 2021-11-16 2022-11-30 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7QAD Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Oxazepane hydrochloride 2021-11-16 2022-11-30 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7ZV5 36332548 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 4 2022-05-13 2022-11-30 Di Micco, S.,Rahimova, R.,Sala, M.,Scala, M.C.,Vivenzio, G.,Musella, S.,Andrei, G.,Remans, K.,Mammri, L.,Snoeck, R.,Bifulco, G.,Di Matteo, F.,Vestuto, V.,Campiglia, P.,Marquez, J.A.,Fasano, A. Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2. Eur.J.Med.Chem. 2022 244 114857 114857 7WVL 36508467 Structure of P4A2 Fab in complex with Spike-RBD from SARS-CoV-2 2022-02-10 2022-12-07 Parray, H.A.,Narayanan, N.,Garg, S.,Rizvi, Z.A.,Shrivastava, T.,Kushwaha, S.,Singh, J.,Murugavelu, P.,Anantharaj, A.,Mehdi, F.,Raj, N.,Singh, S.,Dandotiya, J.,Lukose, A.,Jamwal, D.,Kumar, S.,Chiranjivi, A.,Dhyani, S.,Mishra, N.,Kumar, S.,Jakhar, K.,Sonar, S.,Panchal, A.K.,Tripathy, M.R.,Chowdhury, S.R.,Ahmed, S.,Samal, S.,Mani, S.,Bhattacharyya, S.,Das, S.,Sinha, S.,Luthra, K.,Batra, G.,Sehgal, D.,Medigeshi, G.R.,Sharma, C.,Awasthi, A.,Garg, P.K.,Nair, D.T.,Kumar, R. A broadly neutralizing monoclonal antibody overcomes the mutational landscape of emerging SARS-CoV-2 variants of concern. Plos Pathog. 2022 18 0 0 7Z1K 36631525 Crystal structure of the SPOC domain of human SHARP (SPEN) in complex with RNA polymerase II CTD heptapeptide phosphorylated on Ser5 2022-02-24 2022-12-07 Appel, L.M.,Franke, V.,Benedum, J.,Grishkovskaya, I.,Strobl, X.,Polyansky, A.,Ammann, G.,Platzer, S.,Neudolt, A.,Wunder, A.,Walch, L.,Kaiser, S.,Zagrovic, B.,Djinovic-Carugo, K.,Akalin, A.,Slade, D. The SPOC domain is a phosphoserine binding module that bridges transcription machinery with co- and post-transcriptional regulators. Nat Commun 2023 14 166 166 7ZV7 36332548 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 57 2022-05-13 2022-12-07 Di Micco, S.,Rahimova, R.,Sala, M.,Scala, M.C.,Vivenzio, G.,Musella, S.,Andrei, G.,Remans, K.,Mammri, L.,Snoeck, R.,Bifulco, G.,Di Matteo, F.,Vestuto, V.,Campiglia, P.,Marquez, J.A.,Fasano, A. Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2. Eur.J.Med.Chem. 2022 244 114857 114857 7ZV8 36332548 Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 2022-05-13 2022-12-07 Di Micco, S.,Rahimova, R.,Sala, M.,Scala, M.C.,Vivenzio, G.,Musella, S.,Andrei, G.,Remans, K.,Mammri, L.,Snoeck, R.,Bifulco, G.,Di Matteo, F.,Vestuto, V.,Campiglia, P.,Marquez, J.A.,Fasano, A. Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2. Eur.J.Med.Chem. 2022 244 114857 114857 7QD3 Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with morpholine 2021-11-26 2022-12-14 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7OWU 36181773 HsNMT1 in complex with both CoA and Myr-ANCFSKPR peptide 2021-06-18 2022-12-21 Riviere, F.,Dian, C.,Dutheil, R.F.,Monassa, P.,Giglione, C.,Meinnel, T. Structural and Large-scale Analysis Unveil the Intertwined Paths Promoting NMT-catalyzed Lysine and Glycine Myristoylation. J.Mol.Biol. 2022 434 167843 167843 7QFK Crystal structure of S-layer protein SlpX from Lactobacillus acidophilus, domain II, Co-Crystallization with HgCl2, Mutation Ser316Cys (aa 194-362) 2021-12-06 2022-12-21 Sagmeister, T.,Eder, M.,Grininger, C.,Vejzovic, D.,Buhlheller, C.,Dordic, A.,Damisch, E.,Millan, C.,Medina, A.,Uson, I.,Baek, M.,Read, R.,Baker, D.,Pavkov-Keller, T. The self-assembly of the S-layer protein from Lactobacilli acidophilus To be published 0 0 0 0 7ZZB 36455355 Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative 2022-05-25 2023-01-11 Clement, D.A.,Gelin, M.,Leseigneur, C.,Huteau, V.,Mondange, L.,Pons, J.L.,Dussurget, O.,Lionne, C.,Labesse, G.,Pochet, S. Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria. Eur.J.Med.Chem. 2023 246 114941 114941 7ZZE 36455355 Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative 2022-05-25 2023-01-11 Clement, D.A.,Gelin, M.,Leseigneur, C.,Huteau, V.,Mondange, L.,Pons, J.L.,Dussurget, O.,Lionne, C.,Labesse, G.,Pochet, S. Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria. Eur.J.Med.Chem. 2023 246 114941 114941 8A9V 36455355 Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative 2022-06-29 2023-01-11 Clement, D.A.,Gelin, M.,Leseigneur, C.,Huteau, V.,Mondange, L.,Pons, J.L.,Dussurget, O.,Lionne, C.,Labesse, G.,Pochet, S. Synthesis and structure-activity relationship studies of original cyclic diadenosine derivatives as nanomolar inhibitors of NAD kinase from pathogenic bacteria. Eur.J.Med.Chem. 2023 246 114941 114941 7QQI Sucrose phosphorylase from Faecalibaculum rodentium 2022-01-08 2023-01-18 Ubiparip, Z.,Capra, N.,Rozeboom, H.J.,Thunnissen, A.M.W.H.,Desmet, T. Sucrose phosphorylase from Faecalibaculum rodentium To Be Published 0 0 0 0 7QQJ Sucrose phosphorylase from Jeotgalibaca ciconiae 2022-01-08 2023-01-18 Ubiparip, Z.,Capra, N.,Rozeboom, H.J.,Thunnissen, A.M.W.H.,Desmet, T. Sucrose phosphorylase from Jeotgalibaca ciconiae To Be Published 0 0 0 0 7QVN Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with(1H-pyrazol-5-yl)methanol 2022-01-22 2023-01-25 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7QVO Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with guanidine 2022-01-22 2023-01-25 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors To Be Published 0 0 0 0 7R3L 36598465 PARP14 catalytic domain in complex with OUL40 2022-02-07 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7R5D 36598465 PARP15 catalytic domain in complex with OUL234 2022-02-10 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7Z1V 36598465 PARP15 catalytic domain in complex with OUL208 2022-02-25 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7Z1W 36598465 PARP15 catalytic domain in complex with OUL246 2022-02-25 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7Z1Y 36598465 PARP15 catalytic domain in complex with OUL245 2022-02-25 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7Z2Q 36598465 PARP15 catalytic domain in complex with OUL232 2022-02-28 2023-01-25 Murthy, S.,Nizi, M.G.,Maksimainen, M.M.,Massari, S.,Alaviuhkola, J.,Lippok, B.E.,Vagaggini, C.,Sowa, S.T.,Galera-Prat, A.,Ashok, Y.,Venkannagari, H.,Prunskaite-Hyyrylainen, R.,Dreassi, E.,Luscher, B.,Korn, P.,Tabarrini, O.,Lehtio, L. [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem. 2023 66 1301 1320 7PRV 36747092 The glucocorticoid receptor in complex with fluticasone furoate, a PGC1a coactivator fragment and sgk 23bp 2021-09-22 2023-02-08 Postel, S.,Wissler, L.,Johansson, C.A.,Gunnarsson, A.,Gordon, E.,Collins, B.,Castaldo, M.,Kohler, C.,Oling, D.,Johansson, P.,Froderberg Roth, L.,Beinsteiner, B.,Dainty, I.,Delaney, S.,Klaholz, B.P.,Billas, I.M.L.,Edman, K. Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol. 2023 30 286 295 7PRW 36747092 The glucocorticoid receptor in complex with velsecorat, a PGC1a coactivator fragment and sgk 23bp 2021-09-22 2023-02-08 Postel, S.,Wissler, L.,Johansson, C.A.,Gunnarsson, A.,Gordon, E.,Collins, B.,Castaldo, M.,Kohler, C.,Oling, D.,Johansson, P.,Froderberg Roth, L.,Beinsteiner, B.,Dainty, I.,Delaney, S.,Klaholz, B.P.,Billas, I.M.L.,Edman, K. Quaternary glucocorticoid receptor structure highlights allosteric interdomain communication. Nat.Struct.Mol.Biol. 2023 30 286 295 8AFF 36694962 Wild type oxalyl-CoA synthetase Pcs60p 2022-07-17 2023-02-08 Burgi, J.,Lill, P.,Giannopoulou, E.A.,Jeffries, C.M.,Chojnowski, G.,Raunser, S.,Gatsogiannis, C.,Wilmanns, M. Asymmetric horseshoe-like assembly of peroxisomal yeast oxalyl-CoA synthetase. Biol.Chem. 2023 404 195 207 8AMP 36699703 Crystal structure of M.tuberculosis ferredoxin Fdx 2022-08-03 2023-02-15 Gilep, A.,Varaksa, T.,Bukhdruker, S.,Kavaleuski, A.,Ryzhykau, Y.,Smolskaya, S.,Sushko, T.,Tsumoto, K.,Grabovec, I.,Kapranov, I.,Okhrimenko, I.,Marin, E.,Shevtsov, M.,Mishin, A.,Kovalev, K.,Kuklin, A.,Gordeliy, V.,Kaluzhskiy, L.,Gnedenko, O.,Yablokov, E.,Ivanov, A.,Borshchevskiy, V.,Strushkevich, N. Structural insights into 3Fe-4S ferredoxins diversity in M. tuberculosis highlighted by a first redox complex with P450. Front Mol Biosci 2022 9 1100032 1100032 8AUB 36846821 12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate 2022-08-25 2023-03-01 Breukelaar, W.B.,Polidori, N.,Singh, A.,Daniel, B.,Glueck, S.M.,Gruber, K.,Kroutil, W. Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis 2023 13 2610 2618 8AUE 36846821 12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 2022-08-25 2023-03-01 Breukelaar, W.B.,Polidori, N.,Singh, A.,Daniel, B.,Glueck, S.M.,Gruber, K.,Kroutil, W. Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis 2023 13 2610 2618 8AH4 Crystal Structure of the third PDZ domain of PSD-95 protein in the space group P3112 at pH 4.0 2022-07-20 2023-03-08 Salinas-Garcia, M.C.,Plaza-Garrido, M.,Gavira, J.A.,Murciano-Calles, J.,Andujar-Sanchez, M.,Ortiz-Salmeron, E.,Martinez, J.C.,Camara-Artigas, A. pH-Driven Polymorphic Behaviour of the Third PDZ Domain of PSD95: The Role of Electrostatic Interactions Crystals 2023 0 0 0 7Z9V Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Anhydroerythritol 2022-03-21 2023-03-29 Duclovel, C.,Gelin, M.,Wein, S.,Wengelnik, K.,Krimm, I.,Guichou, J.F.,Cerdan, R. Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors. To Be Published 0 0 0 0 7ZW3 37250172 Crystal Structure of human MAO B in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide (inhibitor 19) 2022-05-18 2023-03-29 Knez, D.,Diez-Iriepa, D.,Chioua, M.,Gottinger, A.,Denic, M.,Chantegreil, F.,Nachon, F.,Brazzolotto, X.,Skrzypczak-Wiercioch, A.,Meden, A.,Pislar, A.,Kos, J.,Zakelj, S.,Stojan, J.,Salat, K.,Serrano, J.,Fernandez, A.P.,Sanchez-Garcia, A.,Martinez-Murillo, R.,Binda, C.,Lopez-Munoz, F.,Gobec, S.,Marco-Contelles, J. 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases. Acta Pharm Sin B 2023 13 2152 2175 8COB 37014751 Crystal structure of human PCNA in complex with ERCC6L2 PIP box peptide 2023-02-27 2023-04-19 Carnie, C.J.,Armstrong, L.,Sebesta, M.,Ariza, A.,Wang, X.,Graham, E.,Zhu, K.,Ahel, D. ERCC6L2 mitigates replication stress and promotes centromere stability. Cell Rep 2023 42 112329 112329 7ZJS 37081319 Structural basis of centromeric cohesion protection by SGO1 2022-04-11 2023-04-26 Garcia-Nieto, A.,Patel, A.,Li, Y.,Oldenkamp, R.,Feletto, L.,Graham, J.J.,Willems, L.,Muir, K.W.,Panne, D.,Rowland, B.D. Structural basis of centromeric cohesion protection. Nat.Struct.Mol.Biol. 2023 30 853 859 7ZLM 37816714 Crystal structure of SOCS2:ElonginB:ElonginC in complex with compound MN551 2022-04-15 2023-04-26 Ramachandran, S.,Makukhin, N.,Haubrich, K.,Nagala, M.,Forrester, B.,Lynch, D.M.,Casement, R.,Testa, A.,Bruno, E.,Gitto, R.,Ciulli, A. Structure-based design of a phosphotyrosine-masked covalent ligand targeting the E3 ligase SOCS2. Nat Commun 2023 14 6345 6345 8CJH 37059096 Architecture of a PKS-NRPS hybrid megaenzyme involved in the biosynthesis of the genotoxin colibactin 2023-02-13 2023-04-26 Bonhomme, S.,Contreras-Martel, C.,Dessen, A.,Macheboeuf, P. Architecture of a PKS-NRPS hybrid megaenzyme involved in the biosynthesis of the genotoxin colibactin. Structure 2023 31 700 0 8CDA 37132477 Crystal structure of MAB_4123 from Mycobacterium abscessus 2023-01-30 2023-05-10 Ung, K.L.,Poussineau, C.,Couston, J.,Alsarraf, H.M.A.B.,Blaise, M. Crystal structure of MAB_4123, a putative flavin-dependent monooxygenase from Mycobacterium abscessus. Acta Crystallogr.,Sect.F 2023 79 128 136 7T1D 37317966 Human SIRT2 in complex with small molecule 359 2021-12-01 2023-05-17 Roche, K.L.,Remiszewski, S.,Todd, M.J.,Kulp 3rd, J.L.,Tang, L.,Welsh, A.V.,Barry, A.P.,De, C.,Reiley, W.W.,Wahl, A.,Garcia, J.V.,Luftig, M.A.,Shenk, T.,Tonra, J.R.,Murphy, E.A.,Chiang, L.W. An allosteric inhibitor of sirtuin 2 deacetylase activity exhibits broad-spectrum antiviral activity. J.Clin.Invest. 2023 133 0 0 7ZIB 37248212 Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0635 inhibitor 2022-04-07 2023-06-07 Saez-Ayala, M.,Hoffer, L.,Abel, S.,Ben Yaala, K.,Sicard, B.,Andrieu, G.P.,Latiri, M.,Davison, E.K.,Ciufolini, M.A.,Bremond, P.,Rebuffet, E.,Roche, P.,Derviaux, C.,Voisset, E.,Montersino, C.,Castellano, R.,Collette, Y.,Asnafi, V.,Betzi, S.,Dubreuil, P.,Combes, S.,Morelli, X. From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia. Nat Commun 2023 14 3079 3079 8OOV 37298313 human NME-1 in complex with CoA 2023-04-06 2023-06-07 Tossounian, M.A.,Hristov, S.D.,Semelak, J.A.,Yu, B.Y.K.,Baczynska, M.,Zhao, Y.,Estrin, D.A.,Trujillo, M.,Filonenko, V.,Gouge, J.,Gout, I. A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1. Int J Mol Sci 2023 24 0 0 8AOK 36470427 Complex of PD-L1 with VHH6 2022-08-08 2023-06-14 Kang-Pettinger, T.,Walker, K.,Brown, R.,Cowan, R.,Wright, H.,Baravalle, R.,Waters, L.C.,Muskett, F.W.,Bowler, M.W.,Sawmynaden, K.,Coombs, P.J.,Carr, M.D.,Hall, G. Identification, binding, and structural characterization of single domain anti-PD-L1 antibodies inhibitory of immune regulatory proteins PD-1 and CD80. J.Biol.Chem. 2023 299 102769 102769 8AOM 36470427 Complex of PD-L1 with VHH1 2022-08-08 2023-06-14 Kang-Pettinger, T.,Walker, K.,Brown, R.,Cowan, R.,Wright, H.,Baravalle, R.,Waters, L.C.,Muskett, F.W.,Bowler, M.W.,Sawmynaden, K.,Coombs, P.J.,Carr, M.D.,Hall, G. Identification, binding, and structural characterization of single domain anti-PD-L1 antibodies inhibitory of immune regulatory proteins PD-1 and CD80. J.Biol.Chem. 2023 299 102769 102769 8GSQ 37204819 Structure based studies reveal an atypical antipsychotic drug candidate - Paliperidone as a potent hSOD1 modulator with implications in ALS treatment. 2022-09-06 2023-06-14 Aouti, S.,Padavattan, S.,Padmanabhan, B. Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis. Acta Crystallogr D Struct Biol 2023 79 531 544 8GR6 37276901 Crystal Structure of pilus-specific Sortase C from Streptococcus sanguinis 2022-09-01 2023-06-21 Yadav, S.,Parijat, P.,Krishnan, V. Crystal structure of the pilus-specific sortase from early colonizing oral Streptococcus sanguinis captures an active open-lid conformation. Int.J.Biol.Macromol. 2023 243 125183 125183 8A50 37889963 Crystal structure of HSF2BP-ALPHA1 tetramer 2022-06-13 2023-07-05 Ghouil, R.,Miron, S.,Sato, K.,Ristic, D.,van Rossum-Fikkert, S.E.,Legrand, P.,Ouldali, M.,Winter, J.M.,Ropars, V.,David, G.,Arteni, A.A.,Wyman, C.,Knipscheer, P.,Kanaar, R.,Zelensky, A.N.,Zinn-Justin, S. BRCA2-HSF2BP oligomeric ring disassembly by BRME1 promotes homologous recombination. Sci Adv 2023 9 0 0 8A51 37889963 Crystal structure of HSF2BP-BRME1 complex 2022-06-13 2023-07-05 Ghouil, R.,Miron, S.,Sato, K.,Ristic, D.,van Rossum-Fikkert, S.E.,Legrand, P.,Ouldali, M.,Winter, J.M.,Ropars, V.,David, G.,Arteni, A.A.,Wyman, C.,Knipscheer, P.,Kanaar, R.,Zelensky, A.N.,Zinn-Justin, S. BRCA2-HSF2BP oligomeric ring disassembly by BRME1 promotes homologous recombination. Sci Adv 2023 9 0 0 8A8S 30S ribosomal protein S24e from Thermococcus kodakarensis 2022-06-23 2023-07-05 Calio, A.,Hoh, F. 30S ribosomal protein S24e from Thermococcus kodakarensis To Be Published 0 0 0 0 8ABS 37453052 Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid 2022-07-04 2023-07-12 Jozwik, I.K.,Bombino, E.,Abdulmughni, A.,Hartz, P.,Rozeboom, H.J.,Wijma, H.J.,Kappl, R.,Janssen, D.B.,Bernhardt, R.,Thunnissen, A.W.H. Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling. Febs J. 2023 290 5016 5035 8P2A 37455753 Crystal structure of SaFMN3 domain 2 2023-05-15 2023-07-19 Tong, Y.,Rozeboom, H.J.,Loonstra, M.R.,Wijma, H.J.,Fraaije, M.W. Characterization of two bacterial multi-flavinylated proteins harboring multiple covalent flavin cofactors. Bba Adv 2023 4 100097 100097 8P2B 37455753 Crystal structure of CbFMN4 domain 1 2023-05-15 2023-07-19 Tong, Y.,Rozeboom, H.J.,Loonstra, M.R.,Wijma, H.J.,Fraaije, M.W. Characterization of two bacterial multi-flavinylated proteins harboring multiple covalent flavin cofactors. Bba Adv 2023 4 100097 100097 8BYC 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1075316) 2022-12-12 2023-08-02 Visser, E.J.,Jaishankar, P.,Sijbesma, E.,Pennings, M.A.M.,Vandenboorn, E.M.F.,Guillory, X.,Neitz, R.J.,Morrow, J.,Dutta, S.,Renslo, A.R.,Brunsveld, L.,Arkin, M.R.,Ottmann, C. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8BYE 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1075313) 2022-12-12 2023-08-02 Visser, E.J.,Jaishankar, P.,Sijbesma, E.,Pennings, M.A.M.,Vandenboorn, E.M.F.,Guillory, X.,Neitz, R.J.,Morrow, J.,Dutta, S.,Renslo, A.R.,Brunsveld, L.,Arkin, M.R.,Ottmann, C. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 7ZL8 37672589 NME1 in complex with succinyl-CoA 2022-04-14 2023-08-09 Iuso, D.,Garcia-Saez, I.,Coute, Y.,Yamaryo-Botte, Y.,Boeri Erba, E.,Adrait, A.,Zeaiter, N.,Tokarska-Schlattner, M.,Jilkova, Z.M.,Boussouar, F.,Barral, S.,Signor, L.,Couturier, K.,Hajmirza, A.,Chuffart, F.,Bourova-Flin, E.,Vitte, A.L.,Bargier, L.,Puthier, D.,Decaens, T.,Rousseaux, S.,Botte, C.,Schlattner, U.,Petosa, C.,Khochbin, S. Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet. Sci Adv 2023 9 0 0 7ZLW 37672589 NME1 in complex with ADP 2022-04-15 2023-08-09 Iuso, D.,Garcia-Saez, I.,Coute, Y.,Yamaryo-Botte, Y.,Boeri Erba, E.,Adrait, A.,Zeaiter, N.,Tokarska-Schlattner, M.,Jilkova, Z.M.,Boussouar, F.,Barral, S.,Signor, L.,Couturier, K.,Hajmirza, A.,Chuffart, F.,Bourova-Flin, E.,Vitte, A.L.,Bargier, L.,Puthier, D.,Decaens, T.,Rousseaux, S.,Botte, C.,Schlattner, U.,Petosa, C.,Khochbin, S. Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet. Sci Adv 2023 9 0 0 7ZTK 37672589 NME1 in complex with CoA 2022-05-10 2023-08-09 Iuso, D.,Garcia-Saez, I.,Coute, Y.,Yamaryo-Botte, Y.,Boeri Erba, E.,Adrait, A.,Zeaiter, N.,Tokarska-Schlattner, M.,Jilkova, Z.M.,Boussouar, F.,Barral, S.,Signor, L.,Couturier, K.,Hajmirza, A.,Chuffart, F.,Bourova-Flin, E.,Vitte, A.L.,Bargier, L.,Puthier, D.,Decaens, T.,Rousseaux, S.,Botte, C.,Schlattner, U.,Petosa, C.,Khochbin, S. Nucleoside diphosphate kinases 1 and 2 regulate a protective liver response to a high-fat diet. Sci Adv 2023 9 0 0 8AEL SYNJ2BP complex with a synthetic Vangl2 peptide (3mer). 2022-07-13 2023-08-16 Carrasco, K.,Cousido Siah, A.,Gogl, G.,Betzi, S.,McEwen, A.,Kostmann, C.,Trave, G. SYNJ2BP PDZ domain in complex with a synthetic Vangl2 peptide. To Be Published 0 0 0 0 8OE1 37549761 Structure of P167S BlaC from Mycobacterium tuberculosis at pH 5 2023-03-10 2023-08-23 Sun, J.,Chikunova, A.,Boyle, A.L.,Voskamp, P.,Timmer, M.,Ubbink, M. Enhanced activity against a third-generation cephalosporin by destabilization of the active site of a class A beta-lactamase. Int.J.Biol.Macromol. 2023 250 126160 126160 8OE5 37549761 Structure of P167S BlaC from Mycobacterium tuberculosis at pH 6.3 2023-03-10 2023-08-23 Sun, J.,Chikunova, A.,Boyle, A.L.,Voskamp, P.,Timmer, M.,Ubbink, M. Enhanced activity against a third-generation cephalosporin by destabilization of the active site of a class A beta-lactamase. Int.J.Biol.Macromol. 2023 250 126160 126160 8CQ3 37586588 Bifunctional chorismate mutase/cyclohexadienyl dehydratase from Aequoribacter fuscus 2023-03-03 2023-08-30 Stocker, C.,Khatanbaatar, T.,Bressan, L.,Wurth-Roderer, K.,Cordara, G.,Krengel, U.,Kast, P. Novel exported fusion enzymes with chorismate mutase and cyclohexadienyl dehydratase activity: Shikimate pathway enzymes teamed up in no man's land. J.Biol.Chem. 2023 299 105161 105161 8ATE Galacturonic acid oxidase from Citrus sinensis 2022-08-23 2023-09-06 Boverio, A.,van Beek, H.L.,Savino, S.,Ranoux, A.,Huijgen, W.J.J.,Raaijmakers, H.W.C.,Fraaije, M.W.,Loncar, N. Biochemical and Structural Characterization of a Uronic Acid Oxidase from Citrus sinensis Chemcatchem 2023 0 0 0 8BXL 37366079 Patulin Synthase from Penicillium expansum 2022-12-09 2023-09-06 Tjallinks, G.,Boverio, A.,Maric, I.,Rozeboom, H.,Arentshorst, M.,Visser, J.,Ram, A.F.J.,Mattevi, A.,Fraaije, M.W. Structure elucidation and characterization of patulin synthase, insights into the formation of a fungal mycotoxin. Febs J. 2023 290 5114 5126 8TGD 37623743 STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha 2023-07-12 2023-09-06 Buckbinder, L.,St Jean Jr., D.J.,Tieu, T.,Ladd, B.,Hilbert, B.,Wang, W.,Alltucker, J.T.,Manimala, S.,Kryukov, G.V.,Brooijmans, N.,Dowdell, G.,Jonsson, P.,Huff, M.,Guzman-Perez, A.,Jackson, E.L.,Goncalves, M.D.,Stuart, D.D. STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts. Cancer Discov 2023 13 2432 2447 8AV4 37676236 Small molecular stabilizer for ERalpha and 14-3-3 (1075305) 2022-08-26 2023-09-20 Konstantinidou, M.,Visser, E.J.,Vandenboorn, E.,Chen, S.,Jaishankar, P.,Overmans, M.,Dutta, S.,Neitz, R.J.,Renslo, A.R.,Ottmann, C.,Brunsveld, L.,Arkin, M.R. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc. 2023 145 20328 20343 8AZE 37676236 Small molecule stabilizer for ERalpha and 14-3-3 (1075306) 2022-09-06 2023-09-20 Konstantinidou, M.,Visser, E.J.,Vandenboorn, E.,Chen, S.,Jaishankar, P.,Overmans, M.,Dutta, S.,Neitz, R.J.,Renslo, A.R.,Ottmann, C.,Brunsveld, L.,Arkin, M.R. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc. 2023 145 20328 20343 8CAK Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with M41 2023-01-24 2023-09-27 Reis, J.,Mattevi, A. Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors To be published 0 0 0 0 8CAO Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with CA24 2023-01-24 2023-09-27 Reis, J.,Mattevi, A. Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors To be published 0 0 0 0 8CAP Crystal structure of dehydrogenase domain of Cylindrospermum stagnale NADPH-Oxidase 5 (NOX5) in complex with CB28 2023-01-24 2023-09-27 Reis, J.,Mattevi, A. Targeting ROS through the discovery of isoform-selective NADPH oxidase inhibitors To be published 0 0 0 0 8CRF 37446375 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 5E11 refined against anomalous diffraction data 2023-03-08 2023-10-04 Ma, S.,Mykhaylyk, V.,Bowler, M.W.,Pinotsis, N.,Kozielski, F. High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1. Int J Mol Sci 2023 24 0 0 8CRK 37446375 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2 refined against anomalous diffraction data 2023-03-08 2023-10-04 Ma, S.,Mykhaylyk, V.,Bowler, M.W.,Pinotsis, N.,Kozielski, F. High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1. Int J Mol Sci 2023 24 0 0 8CRM 37446375 Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11C6 refined against anomalous diffraction data 2023-03-08 2023-10-04 Ma, S.,Mykhaylyk, V.,Bowler, M.W.,Pinotsis, N.,Kozielski, F. High-Confidence Placement of Fragments into Electron Density Using Anomalous Diffraction-A Case Study Using Hits Targeting SARS-CoV-2 Non-Structural Protein 1. Int J Mol Sci 2023 24 0 0 8B6M Tankyrase 2 in complex with an inhibitor 2022-09-27 2023-10-11 Bosetti, C.,Sowa, S.T.,Lehtio, L. Tankyrase 2 in complex with an inhibitor To Be Published 0 0 0 0 8OYY 38496615 De novo designed soluble GPCR-like fold GLF_32 2023-05-05 2023-10-18 Goverde, C.A.,Pacesa, M.,Goldbach, N.,Dornfeld, L.J.,Balbi, P.E.M.,Georgeon, S.,Rosset, S.,Kapoor, S.,Choudhury, J.,Dauparas, J.,Schellhaas, C.,Kozlov, S.,Baker, D.,Ovchinnikov, S.,Vecchio, A.J.,Correia, B.E. Computational design of soluble functional analogues of integral membrane proteins. Biorxiv 2024 0 0 0 8AMR Coiled-coil domain of human TRIM3 2022-08-04 2023-11-15 Perez-Borrajero, C.,Hennig, J. Structural and biophysical studies of TRIM2 and TRIM3 To Be Published 0 0 0 0 8P29 37770003 TEAD2 in complex with an inhibitor 2023-05-15 2023-11-22 Fnaiche, A.,Melin, L.,Suarez, N.G.,Paquin, A.,Vu, V.,Li, F.,Allali-Hassani, A.,Bolotokova, A.,Allemand, F.,Gelin, M.,Cotelle, P.,Woo, S.,LaPlante, S.R.,Barsyte-Lovejoy, D.,Santhakumar, V.,Vedadi, M.,Guichou, J.F.,Annabi, B.,Gagnon, A. Development of LM-41 and AF-2112, two flufenamic acid-derived TEAD inhibitors obtained through the replacement of the trifluoromethyl group by aryl rings. Bioorg.Med.Chem.Lett. 2023 95 129488 129488 8Q5E 38048072 Crystal structure of PpSB1-LOV protein from Pseudomonas putida with covalent FMN 2023-08-09 2023-11-29 Tong, Y.,Kaya, S.G.,Russo, S.,Rozeboom, H.J.,Wijma, H.J.,Fraaije, M.W. Fixing Flavins: Hijacking a Flavin Transferase for Equipping Flavoproteins with a Covalent Flavin Cofactor. J.Am.Chem.Soc. 2023 145 27140 27148 8Q5F 38048072 Crystal structure of miniSOG protein from Arabidopsis thaliana with covalent FMN 2023-08-09 2023-11-29 Tong, Y.,Kaya, S.G.,Russo, S.,Rozeboom, H.J.,Wijma, H.J.,Fraaije, M.W. Fixing Flavins: Hijacking a Flavin Transferase for Equipping Flavoproteins with a Covalent Flavin Cofactor. J.Am.Chem.Soc. 2023 145 27140 27148 8Q5G 38048072 Crystal structure of nitroreductase from Bacillus tequilensis with covalent FMN 2023-08-09 2023-11-29 Tong, Y.,Kaya, S.G.,Russo, S.,Rozeboom, H.J.,Wijma, H.J.,Fraaije, M.W. Fixing Flavins: Hijacking a Flavin Transferase for Equipping Flavoproteins with a Covalent Flavin Cofactor. J.Am.Chem.Soc. 2023 145 27140 27148 8BZN 38127066 SARS-CoV-2 non-structural protein 10 (nsp10) variant T102I 2022-12-15 2023-12-27 Wang, H.,Rizvi, S.R.A.,Dong, D.,Lou, J.,Wang, Q.,Sopipong, W.,Su, Y.,Najar, F.,Agarwal, P.K.,Kozielski, F.,Haider, S. Emerging variants of SARS-CoV-2 NSP10 highlight strong functional conservation of its binding to two non-structural proteins, NSP14 and NSP16. Elife 2023 12 0 0 8CNE Pa.FabF-C164A in complex with N-(propan-2-yl)-1H-pyrazole-3-carboxamide 2023-02-22 2024-01-10 Georgiou, C.,Espeland, L.O.,Bukya, H.,Yadrykhinsky, V.,Haug, B.E.,Mainkar, P.,Brenk, R. New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv 2023 0 0 0 8QER Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carbonylamino)pentanoic acid 2023-09-01 2024-01-10 Georgiou, C.,Espeland, L.O.,Bukya, H.,Yadrykhinsky, V.,Haug, B.E.,Mainkar, P.,Brenk, R. New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv 2023 0 0 0 8QM1 wild type Pa.FabF in complex cerulenin 2023-09-21 2024-01-10 Georgiou, C.,Espeland, L.O.,Bukya, H.,Yadrykhinsky, V.,Haug, B.E.,Mainkar, P.,Brenk, R. New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv 2023 0 0 0 7Z64 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-10 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 7Z64 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-10 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 7Z64 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-10 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 7Z65 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-11 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 7Z65 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-11 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 7Z65 A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases 2022-03-11 2024-01-17 Madhuprakash, J.,Dalhus, B.,Rohr, A.K.,Bissaro, B.,Vaaje-Kolstad, G.,Sorlie, M.,Eijsink, V.G.H. A GH18 from haloalkaliphilic bacterium unveils environment-dependent variations in the catalytic machinery of chitinases To Be Published 0 0 0 0 8ACX Pathogen effector of Zymoseptoria tritici: Zt-KP4 2022-07-07 2024-01-17 De Guillen, K.,Padilla, A.,Hoh, F. Structure of ZT-PK4:a pathogen effector protein of Zymoseptoria tritici at 1.9 A To Be Published 0 0 0 0 8QSO 38306405 Crystal structure of human Mcl-1 in complex with compound 1 2023-10-10 2024-02-14 Hekking, K.F.W.,Maroto, S.,van Kekem, K.,Haasjes, F.S.,Slootweg, J.C.,Oude Alink, P.G.B.,Dirks, R.,Sardana, M.,Bolster, M.G.,Kuijpers, B.,Smith, D.,Doodeman, R.,Scheepstra, M.,Zech, B.,Mulvihill, M.,Renzetti, L.M.,Babiss, L.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Guie, M.A.,Sigel, E.,Habeshian, S.,Hupp, C.D.,Liu, J.,Thomson, H.A.,Zhang, Y.,Keefe, A.D.,Muller, G.,Gremmen, S. Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen. J.Med.Chem. 2024 67 3039 3065 8Q1V 38446458 TtX183A - A c-type cytochrome domain from the Teredinibacter turnerae protein TERTU_2913 2023-08-01 2024-03-13 Rajagopal, B.S.,Yates, N.,Smith, J.,Paradisi, A.,Tetard-Jones, C.,Willats, W.G.T.,Marcus, S.,Knox, J.P.,Firdaus-Raih, M.,Henrissat, B.,Davies, G.J.,Walton, P.H.,Parkin, A.,Hemsworth, G.R. Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae. Iucrj 2024 11 260 274 8R4O Salt inducible kinase 3 in complex with inhibitor 2023-11-14 2024-03-27 Oster, L.,Castaldo, M.,de Vries, E.,Edfeldt, F.,Pemberton, N.,Gordon, E.,Cederblad, L.,Kack, H. The structures of salt inducible kinase 3 in complex with pharmacological inhibitors reveal determinants for binding and selectivity J.Biol.Chem. 2024 0 0 0