PDB_ID PUBMED_CID STRUCTURE TITLE DEPOSITION DATE RELEASE DATE AUTHORS CITATION TITLE JOURNAL YEAR VOLUME FIRST PAGE LAST PAGE 3ISQ Crystal structure of human 4-Hydroxyphenylpyruvate dioxygenase 2009-08-27 2009-09-15 Pilka, E.S.,Shafqat, N.,Cocking, R.,Bray, J.E.,Krojer, T.,Pike, A.C.W.,von Delft, F.,Yue, W.W.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,Bountra, C.,Oppermann, U.,Kavanagh, K.L. Crystal structure of human 4-Hydroxyphenylpyruvate dioxygenase to be published 0 0 0 0 2WUX 19959989 the crystal structure of recombinant baculovirus polyhedra 2009-10-10 2009-12-15 Ji, X.,Sutton, G.,Evans, G.,Axford, D.,Owen, R.,Stuart, D.I. How Baculovirus Polyhedra Fit Square Pegs Into Round Holes to Robustly Package Viruses. Embo J. 2010 29 505 0 2WUY 19959989 the crystal structure of wild-type baculovirus polyhedra 2009-10-10 2009-12-15 Ji, X.,Sutton, G.,Evans, G.,Axford, D.,Owen, R.,Stuart, D.I. How Baculovirus Polyhedra Fit Square Pegs Into Round Holes to Robustly Package Viruses. Embo J. 2010 29 505 0 3KVO Crystal structure of the catalytic domain of human Hydroxysteroid dehydrogenase like 2 (HSDL2) 2009-11-30 2010-03-09 Ugochukwu, E.,Bhatia, C.,Huang, J.,Pilka, E.,Muniz, J.R.C.,Pike, A.C.W.,Krojer, T.,von Delft, F.,Verdin, E.M.,Oppermann, U.,Kavanagh, K.L. Crystal structure of the catalytic domain of human Hydroxysteroid dehydrogenase like 2 (HSDL2) To be Published 0 0 0 0 3MAO Crystal Structure of Human Methionine-R-Sulfoxide Reductase B1 (MsrB1) 2010-03-24 2010-04-07 Chaikuad, A.,Shafqat, N.,Yue, W.W.,Savitsky, P.,Krojer, T.,Ugochukwu, E.,Muniz, J.R.C.,Pike, A.C.W.,von Delft, F.,H Arrowsmith, C.,Edwards, A.M.,Weigelt, J.,Bountra, C.,Oppermann, U.,Structural Genomics Consortium (SGC) Crystal Structure of Human Methionine-R-Sulfoxide Reductase B1 (MsrB1) To be Published 0 0 0 0 2X7G Structure of human serine-arginine-rich protein-specific kinase 2 (SRPK2) bound to purvalanol B 2010-02-26 2010-04-14 Pike, A.C.W.,Savitsky, P.,Fedorov, O.,Krojer, T.,Ugochukwu, E.,von Delft, F.,Gileadi, O.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Bountra, C.,Knapp, S. Structure of Human Serine-Arginine-Rich Protein- Specific Kinase 2 (Srpk2) Bound to Purvalanol B To be Published 0 0 0 0 2XDG Crystal structure of the extracellular domain of human growth hormone releasing hormone receptor. 2010-04-30 2010-06-16 Pike, A.C.W.,Quigley, A.,Barr, A.J.,Burgess Brown, N.,Shrestha, L.,Yang, J.,Chaikuad, A.,Vollmar, M.,Muniz, J.R.C.,von Delft, F.,Edwards, A.,Arrowsmith, C.H.,Weigelt, J.,Bountra, C.,Carpenter, E.P. Crystal Structure of the Extracellular Domain of Human Growth Hormone Releasing Hormone Receptor. To be Published 0 0 0 0 3MDZ Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7 2010-03-31 2010-06-23 Ugochukwu, E.,Shafqat, N.,Pilka, E.,Chaikuad, A.,Krojer, T.,Muniz, J.,Kim, J.,Bray, J.,Bountra, C.,Arrowsmith, C.H.,Weigelt, J.,Edwards, A.,von Delft, F.,Carpenter, E.P.,Yue, W.W.,Oppermann, U. 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Nature 2018 553 111 114 5NQW 29295972 IgE-Fc in complex with single domain antibody 026 2017-04-21 2018-01-17 Jabs, F.,Plum, M.,Laursen, N.S.,Jensen, R.K.,Molgaard, B.,Miehe, M.,Mandolesi, M.,Rauber, M.M.,Pfutzner, W.,Jakob, T.,Mobs, C.,Andersen, G.R.,Spillner, E. Trapping IgE in a closed conformation by mimicking CD23 binding prevents and disrupts Fc epsilon RI interaction. Nat Commun 2018 9 7 7 5OLO 29311713 Structure of the A2A-StaR2-bRIL562-Tozadenant complex at 3.1A obtained from in meso soaking experiments. 2017-07-28 2018-01-17 Rucktooa, P.,Cheng, R.K.Y.,Segala, E.,Geng, T.,Errey, J.C.,Brown, G.A.,Cooke, R.M.,Marshall, F.H.,Dore, A.S. Towards high throughput GPCR crystallography: In Meso soaking of Adenosine A2A Receptor crystals. 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To Be Published 0 0 0 0 5MZS 31413254 Crystal structure of the ferric enterobactin receptor (PfeA) mutant (R480A_Q482A) from Pseudomonas aeruginosa 2017-02-01 2018-02-14 Moynie, L.,Milenkovic, S.,Mislin, G.L.A.,Gasser, V.,Malloci, G.,Baco, E.,McCaughan, R.P.,Page, M.G.P.,Schalk, I.J.,Ceccarelli, M.,Naismith, J.H. The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model. Nat Commun 2019 10 3673 3673 5OQT 29416041 Crystal structure of a bacterial cationic amino acid transporter (CAT) homologue 2017-08-14 2018-02-14 Jungnickel, K.E.J.,Parker, J.L.,Newstead, S. Structural basis for amino acid transport by the CAT family of SLC7 transporters. Nat Commun 2018 9 550 550 6EXB 29410427 Crystal structure of DotM cytoplasmic domain (residues 153-380), native form 2017-11-07 2018-02-14 Meir, A.,Chetrit, D.,Liu, L.,Roy, C.R.,Waksman, G. Legionella DotM structure reveals a role in effector recruiting to the Type 4B secretion system. Nat Commun 2018 9 507 507 5NEI The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with JES107 2017-03-10 2018-02-21 Kunciw, D.L.,De Fusco, C.,Rossmann, M.,Stokes, J.E.,Renzetti, A.,Sore, H.F.,Hyvonen, M.,Spring, D.R. A fragment-based approach to developing inhibitors of the cryptic pocket of the Polo-Like Kinase 1 Polo-Box Domain. To Be Published 0 0 0 0 5OTE 29382705 MRCK beta in complex with BDP-00008900 2017-08-21 2018-02-21 Unbekandt, M.,Belshaw, S.,Bower, J.,Clarke, M.,Cordes, J.,Crighton, D.,Croft, D.R.,Drysdale, M.J.,Garnett, M.J.,Gill, K.,Gray, C.,Greenhalgh, D.A.,Hall, J.A.M.,Konczal, J.,Lilla, S.,McArthur, D.,McConnell, P.,McDonald, L.,McGarry, L.,McKinnon, H.,McMenemy, C.,Mezna, M.,Morrice, N.A.,Munro, J.,Naylor, G.,Rath, N.,Schuttelkopf, A.W.,Sime, M.,Olson, M.F. Discovery of Potent and Selective MRCK Inhibitors with Therapeutic Effect on Skin Cancer. Cancer Res. 2018 78 2096 2114 5O5E 30388443 Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with tunicamycin 2017-06-01 2018-02-28 Dong, Y.Y.,Wang, H.,Pike, A.C.W.,Cochrane, S.A.,Hamedzadeh, S.,Wyszynski, F.J.,Bushell, S.R.,Royer, S.F.,Widdick, D.A.,Sajid, A.,Boshoff, H.I.,Park, Y.,Lucas, R.,Liu, W.M.,Lee, S.S.,Machida, T.,Minall, L.,Mehmood, S.,Belaya, K.,Liu, W.W.,Chu, A.,Shrestha, L.,Mukhopadhyay, S.M.M.,Strain-Damerell, C.,Chalk, R.,Burgess-Brown, N.A.,Bibb, M.J.,Barry Iii, C.E.,Robinson, C.V.,Beeson, D.,Davis, B.G.,Carpenter, E.P. Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell 2018 175 1045 0 5OS7 29732088 The crystal structure of CK2alpha in complex with compound 4 2017-08-17 2018-02-28 Iegre, J.,Brear, P.,De Fusco, C.,Yoshida, M.,Mitchell, S.L.,Rossmann, M.,Carro, L.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci 2018 9 3041 3049 5N5I 30430727 Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem 2017-02-14 2018-03-07 Salimraj, R.,Hinchliffe, P.,Kosmopoulou, M.,Tyrrell, J.M.,Brem, J.,van Berkel, S.S.,Verma, A.,Owens, R.J.,McDonough, M.A.,Walsh, T.R.,Schofield, C.J.,Spencer, J. Crystal structures of VIM-1 complexes explain active site heterogeneity in VIM-class metallo-beta-lactamases. FEBS J. 2019 286 169 183 5OYM 29497017 HIV Integrase Binding Domain of Lens Epithelium-Derived Growth Factor 2017-09-11 2018-03-07 Hannon, C.,Cruz-Migoni, A.,Platonova, O.,Owen, R.L.,Nettleship, J.E.,Miller, A.,Carr, S.B.,Harris, G.,Rabbitts, T.H.,Phillips, S.E.V. Cloning, purification and structure determination of the HIV integrase-binding domain of lens epithelium-derived growth factor. Acta Crystallogr F Struct Biol 2018 74 143 149 6F9R 29476645 Crystal structure of human Angiotensin-1 converting enzyme N-domain in complex with Sampatrilat-Asp. 2017-12-15 2018-03-07 Cozier, G.E.,Schwager, S.L.,Sharma, R.K.,Chibale, K.,Sturrock, E.D.,Acharya, K.R. Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity. FEBS J. 2018 285 1477 1490 6FE4 29494518 Crystal structure of the complex between Shiga toxin Stx2 B subunit and neutralising Nb113 2017-12-29 2018-03-07 Bernedo-Navarro, R.A.,Romao, E.,Yano, T.,Pinto, J.,De Greve, H.,Sterckx, Y.G.,Muyldermans, S. Structural Basis for the Specific Neutralization of Stx2a with a Camelid Single Domain Antibody Fragment. 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Nucleic Acids Res. 2018 46 4286 4300 6CMM Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor 2018-03-05 2018-03-21 dos Reis, C.V.,de Souza, G.P.,Counago, R.M.,Azevedo, H.,Guimaraes, C.,Mascarello, A.,Gama, F.,Ferreira, M.,Massirer, K.B.,Arruda, P.,Edwards, A.M.,Elkins, J.M.,Structural Genomics Consortium (SGC) Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropynyl-dihydropteridine inhibitor To Be Published 0 0 0 0 6FAP 29529862 Crystal structure of human BAZ2A PHD zinc finger in complex with Fr23 2017-12-16 2018-03-21 Amato, A.,Lucas, X.,Bortoluzzi, A.,Wright, D.,Ciulli, A. Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol. 2018 13 915 921 6FHQ 29529862 Crystal structure of human BAZ2B PHD zinc finger in complex with Fr 21 2018-01-15 2018-03-21 Amato, A.,Lucas, X.,Bortoluzzi, A.,Wright, D.,Ciulli, A. 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Crystal structure of the human PRPF4B in complex with Rebastinib To be Published 0 0 0 0 5NV9 29717135 Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site 2017-05-03 2018-04-04 Wahlgren, W.Y.,Dunevall, E.,North, R.A.,Paz, A.,Scalise, M.,Bisignano, P.,Bengtsson-Palme, J.,Goyal, P.,Claesson, E.,Caing-Carlsson, R.,Andersson, R.,Beis, K.,Nilsson, U.J.,Farewell, A.,Pochini, L.,Indiveri, C.,Grabe, M.,Dobson, R.C.J.,Abramson, J.,Ramaswamy, S.,Friemann, R. Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site. Nat Commun 2018 9 1753 1753 6CNX Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor 2018-03-09 2018-04-04 Counago, R.M.,dos Reis, C.V.,de Souza, G.P.,Gama, F.,Azevedo, H.,Guimaraes, C.,Mascarello, A.,Ferreira, M.,Massirer, K.B.,Arruda, P.,Edwards, A.M.,Elkins, J.M.,Structural Genomics Consortium (SGC) Crystal Structure of the Human Vaccinia-Related Kinase 1 (VRK1) bound to a N-propynyl-N-isopentil-dihydropteridine inhibitor To Be Published 0 0 0 0 6CSW Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor 2018-03-21 2018-04-04 dos Reis, C.V.,de Souza, G.P.,Counago, R.M.,Azevedo, H.,Guimaraes, C.,Mascarello, A.,Gama, F.,Ferreira, M.,Massirer, K.B.,Arruda, P.,Edwards, A.M.,Elkins, J.M.,Structural Genomics Consortium (SGC) Crystal Structure of the Human vaccinia-related kinase bound to a N-methyl-N-propyl-dihydropteridine inhibitor To Be Published 0 0 0 0 5OQI 29599287 Crystal Structure of a disulfide trapped single chain trimer composed of the MHC I heavy chain H-2Kb Y84C E63A mutant, beta-2microglobulin, and ovalbumin-derived peptide 2017-08-11 2018-04-11 Papakyriakou, A.,Reeves, E.,Beton, M.,Mikolajek, H.,Douglas, L.,Cooper, G.,Elliott, T.,Werner, J.M.,James, E. 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Sci Adv 2018 4 0 0 6EP6 29031766 ARABIDOPSIS THALIANA GSTU23, reduced 2017-10-10 2018-04-11 Tossounian, M.A.,Van Molle, I.,Wahni, K.,Jacques, S.,Gevaert, K.,Van Breusegem, F.,Vertommen, D.,Young, D.,Rosado, L.A.,Messens, J. Disulfide bond formation protects Arabidopsis thaliana glutathione transferase tau 23 from oxidative damage. Biochim. Biophys. Acta 2018 1862 775 789 5OQH 29599287 Crystal Structure of a disulfide trapped single chain trimer composed of the MHC I heavy chain H-2Kb Y84C K66A mutant, beta-2microglobulin, and ovalbumin-derived peptide 2017-08-11 2018-04-18 Papakyriakou, A.,Reeves, E.,Beton, M.,Mikolajek, H.,Douglas, L.,Cooper, G.,Elliott, T.,Werner, J.M.,James, E. The partial dissociation of MHC class I-bound peptides exposes their N terminus to trimming by endoplasmic reticulum aminopeptidase 1. J. Biol. Chem. 2018 293 7538 7548 6FSY 29776834 Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand 2018-02-20 2018-04-18 Jennings, L.E.,Schiedel, M.,Hewings, D.S.,Picaud, S.,Laurin, C.M.C.,Bruno, P.A.,Bluck, J.P.,Scorah, A.R.,See, L.,Reynolds, J.K.,Moroglu, M.,Mistry, I.N.,Hicks, A.,Guzanov, P.,Clayton, J.,Evans, C.N.G.,Stazi, G.,Biggin, P.C.,Mapp, A.K.,Hammond, E.M.,Humphreys, P.G.,Filippakopoulos, P.,Conway, S.J. BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem. 2018 26 2937 2957 6FT3 29776834 Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand 2018-02-20 2018-04-18 Jennings, L.E.,Schiedel, M.,Hewings, D.S.,Picaud, S.,Laurin, C.M.C.,Bruno, P.A.,Bluck, J.P.,Scorah, A.R.,See, L.,Reynolds, J.K.,Moroglu, M.,Mistry, I.N.,Hicks, A.,Guzanov, P.,Clayton, J.,Evans, C.N.G.,Stazi, G.,Biggin, P.C.,Mapp, A.K.,Hammond, E.M.,Humphreys, P.G.,Filippakopoulos, P.,Conway, S.J. BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem. 2018 26 2937 2957 6FT4 29776834 Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand 2018-02-20 2018-04-18 Jennings, L.E.,Schiedel, M.,Hewings, D.S.,Picaud, S.,Laurin, C.M.C.,Bruno, P.A.,Bluck, J.P.,Scorah, A.R.,See, L.,Reynolds, J.K.,Moroglu, M.,Mistry, I.N.,Hicks, A.,Guzanov, P.,Clayton, J.,Evans, C.N.G.,Stazi, G.,Biggin, P.C.,Mapp, A.K.,Hammond, E.M.,Humphreys, P.G.,Filippakopoulos, P.,Conway, S.J. BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg.Med.Chem. 2018 26 2937 2957 6G8R SP140 PHD-Bromodomain complex with scFv 2018-04-09 2018-04-18 Fairhead, M.,Graslund, S.,Strain-Damerell, C.,Picaud, S.S.,Pike, A.C.W.,Pinkas, D.M.,Wigren, E.,Preger, C.,Persson Lotsholm, H.,Ossipova, E.,Filippakopoulos, P.,Burgess-Brown, N.A.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F. SP140 PHD-Bromodomain complex with scFv To Be Published 0 0 0 0 6EHE 29657131 OmpTdeltaL8 (loop L8 deletion mutant of OmpT), an outer membrane protein of Vibrio cholerae 2017-09-13 2018-04-25 Pathania, M.,Acosta-Gutierrez, S.,Bhamidimarri, S.P.,Basle, A.,Winterhalter, M.,Ceccarelli, M.,van den Berg, B. Unusual Constriction Zones in the Major Porins OmpU and OmpT from Vibrio cholerae. Structure 2018 26 708 0 5NNC 30554943 Crystal Structure of the first bromodomain of human BRD4 in complex with a diacetylated histone 4 peptide (H3K9ac/K14ac) 2017-04-08 2018-05-16 Lambert, J.P.,Picaud, S.,Fujisawa, T.,Hou, H.,Savitsky, P.,Uuskula-Reimand, L.,Gupta, G.D.,Abdouni, H.,Lin, Z.Y.,Tucholska, M.,Knight, J.D.R.,Gonzalez-Badillo, B.,St-Denis, N.,Newman, J.A.,Stucki, M.,Pelletier, L.,Bandeira, N.,Wilson, M.D.,Filippakopoulos, P.,Gingras, A.C. Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. 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Angew.Chem.Int.Ed.Engl. 2019 58 2305 2309 6FV4 29728457 The structure of N-acetyl-D-glucosamine-6-phosphate deacetylase D267A mutant from Mycobacterium smegmatis in complex with N-acetyl-D-glucosamine-6-phosphate 2018-03-01 2018-05-16 Ahangar, M.S.,Furze, C.M.,Guy, C.S.,Cooper, C.,Maskew, K.S.,Graham, B.,Cameron, A.D.,Fullam, E. Structural and functional determination of homologs of theMycobacterium tuberculosis N-acetylglucosamine-6-phosphate deacetylase (NagA). J. Biol. Chem. 2018 293 9770 9783 5OFF 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.03MGy 2017-07-10 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OFG 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.06MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OFH 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.15MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OG2 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.09MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OG3 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.15MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OG4 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.18MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OG5 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.21MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OG6 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.24MGy 2017-07-11 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OGF 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.27MGy 2017-07-13 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5OGG 29755744 Cu nitrite reductase serial data at varying temperatures RT 0.30MGy 2017-07-13 2018-05-23 Horrell, S.,Kekilli, D.,Sen, K.,Owen, R.L.,Dworkowski, F.S.N.,Antonyuk, S.V.,Keal, T.W.,Yong, C.W.,Eady, R.R.,Hasnain, S.S.,Strange, R.W.,Hough, M.A. Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ 2018 5 283 292 5VOK 31314152 Crystal structure of the C7orf59-HBXIP dimer 2017-05-03 2018-05-23 Rasheed, N.,Lima, T.B.,Mercaldi, G.F.,Nascimento, A.F.Z.,Silva, A.L.S.,Righetto, G.L.,Bar-Peled, L.,Shen, K.,Sabatini Shen, D.M.,Gozzo, F.C.,Aparicio, R.,Smetana, J.H.C. C7orf59/Lamtor4 phosphorylation and structural flexibility modulate Ragulator assembly. 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Chem. 2018 61 4938 4945 6GG6 29748232 Crystal structure of M2 PYK in complex with Serine. 2018-05-02 2018-05-23 Yuan, M.,McNae, I.W.,Chen, Y.,Blackburn, E.A.,Wear, M.A.,Michels, P.A.M.,Fothergill-Gilmore, L.A.,Hupp, T.,Walkinshaw, M.D. An allostatic mechanism for M2 pyruvate kinase as an amino-acid sensor. Biochem. J. 2018 475 1821 1837 6GEF 29770512 X-ray structure of the Yersinia pseudotuberculosis ATPase DotB 2018-04-26 2018-05-30 Prevost, M.S.,Waksman, G. X-ray crystal structures of the type IVb secretion system DotB ATPases. Protein Sci. 2018 27 1464 1475 6GMD 29759799 The crystal structure of CK2alpha in complex with compound 3 2018-05-25 2018-06-06 Brear, P.,North, A.,Iegre, J.,Hadje Georgiou, K.,Lubin, A.,Carro, L.,Green, W.,Sore, H.F.,Hyvonen, M.,Spring, D.R. Novel non-ATP competitive small molecules targeting the CK2 alpha / beta interface. Bioorg. Med. 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Acs Catalysis 2019 9 2962 2968 5OC9 31477691 Crystal Structure of human TMEM16K / Anoctamin 10 2017-06-29 2018-07-25 Bushell, S.R.,Pike, A.C.W.,Falzone, M.E.,Rorsman, N.J.G.,Ta, C.M.,Corey, R.A.,Newport, T.D.,Christianson, J.C.,Scofano, L.F.,Shintre, C.A.,Tessitore, A.,Chu, A.,Wang, Q.,Shrestha, L.,Mukhopadhyay, S.M.M.,Love, J.D.,Burgess-Brown, N.A.,Sitsapesan, R.,Stansfeld, P.J.,Huiskonen, J.T.,Tammaro, P.,Accardi, A.,Carpenter, E.P. The structural basis of lipid scrambling and inactivation in the endoplasmic reticulum scramblase TMEM16K. Nat Commun 2019 10 3956 3956 5OCH The crystal structure of human ABCB8 in an outward-facing state 2017-06-30 2018-07-25 Faust, B.,Pike, A.C.W.,Shintre, C.A.,Quiqley, A.M.,Chu, A.,Barr, A.,Shrestha, L.,Mukhopadhyay, S.,Borkowska, O.,Chalk, R.,Burgess-Brown, N.A.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Carpenter, E.P. The crystal structure of human ABCB8 in an outward-facing state To Be Published 0 0 0 0 6FWZ 30388443 Crystal structure of human UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase (DPAGT1) (V264G mutant) in complex with UDP-GlcNAc 2018-03-07 2018-07-25 Dong, Y.Y.,Wang, H.,Pike, A.C.W.,Cochrane, S.A.,Hamedzadeh, S.,Wyszynski, F.J.,Bushell, S.R.,Royer, S.F.,Widdick, D.A.,Sajid, A.,Boshoff, H.I.,Park, Y.,Lucas, R.,Liu, W.M.,Lee, S.S.,Machida, T.,Minall, L.,Mehmood, S.,Belaya, K.,Liu, W.W.,Chu, A.,Shrestha, L.,Mukhopadhyay, S.M.M.,Strain-Damerell, C.,Chalk, R.,Burgess-Brown, N.A.,Bibb, M.J.,Barry Iii, C.E.,Robinson, C.V.,Beeson, D.,Davis, B.G.,Carpenter, E.P. Structures of DPAGT1 Explain Glycosylation Disease Mechanisms and Advance TB Antibiotic Design. Cell 2018 175 1045 0 6FDZ Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib 2017-12-27 2018-08-01 Mathea, S.,Salah, E.,Moroglu, M.,Scorah, A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Huber, K.,Knapp, S. Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib To Be Published 0 0 0 0 6FKS 30072383 Crystal structure of a dye-decolorizing peroxidase from Klebsiella pneumoniae (KpDyP) 2018-01-24 2018-08-08 Pfanzagl, V.,Nys, K.,Bellei, M.,Michlits, H.,Mlynek, G.,Battistuzzi, G.,Djinovic-Carugo, K.,Van Doorslaer, S.,Furtmuller, P.G.,Hofbauer, S.,Obinger, C. Roles of distal aspartate and arginine of B-class dye-decolorizing peroxidase in heterolytic hydrogen peroxide cleavage. J. Biol. Chem. 2018 293 14823 14838 6GH4 30087334 HLA-E*01:03 in complex with the Mtb44 peptide variant: Mtb44*P2-Gln. 2018-05-04 2018-08-08 Walters, L.C.,Harlos, K.,Brackenridge, S.,Rozbesky, D.,Barrett, J.R.,Jain, V.,Walter, T.S.,O'Callaghan, C.A.,Borrow, P.,Toebes, M.,Hansen, S.G.,Sacha, J.,Abdulhaqq, S.,Greene, J.M.,Fruh, K.,Marshall, E.,Picker, L.J.,Jones, E.Y.,McMichael, A.J.,Gillespie, G.M. Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun 2018 9 3137 3137 6GL1 30087334 HLA-E*01:03 in complex with the HIV epitope, RL9HIV 2018-05-22 2018-08-08 Walters, L.C.,Harlos, K.,Brackenridge, S.,Rozbesky, D.,Barrett, J.R.,Jain, V.,Walter, T.S.,O'Callaghan, C.A.,Borrow, P.,Toebes, M.,Hansen, S.G.,Sacha, J.,Abdulhaqq, S.,Greene, J.M.,Fruh, K.,Marshall, E.,Picker, L.J.,Jones, E.Y.,McMichael, A.J.,Gillespie, G.M. Pathogen-derived HLA-E bound epitopes reveal broad primary anchor pocket tolerability and conformationally malleable peptide binding. Nat Commun 2018 9 3137 3137 6EAS Co-crystal of pseudokinase DRIK1 (drought responsive inactive kinase 1) bound to ENMD-2076 2018-08-03 2018-08-22 Aquino, B.,Counago, R.M.,Fala, A.M.,Massirer, K.B.,Elkins, J.M.,Arruda, P. Co-crystal of pseudokinase DRIK1 with ENMD-2076 To be Published 0 0 0 0 6GMQ 30040896 pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol 2018-05-28 2018-08-22 Lucas, X.,Van Molle, I.,Ciulli, A. Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem. 2018 61 7387 7393 6GP2 30429545 Ribonucleotide Reductase class Ie R2 from Mesoplasma florum, DOPA-active form 2018-06-05 2018-08-22 Srinivas, V.,Lebrette, H.,Lundin, D.,Kutin, Y.,Sahlin, M.,Lerche, M.,Eirich, J.,Branca, R.M.M.,Cox, N.,Sjoberg, B.M.,Hogbom, M. Metal-free ribonucleotide reduction powered by a DOPA radical in Mycoplasma pathogens. Nature 2018 563 416 420 6GP3 30429545 Ribonucleotide Reductase class Ie R2 from Mesoplasma florum, inactive form 2018-06-05 2018-08-22 Srinivas, V.,Lebrette, H.,Lundin, D.,Kutin, Y.,Sahlin, M.,Lerche, M.,Eirich, J.,Branca, R.M.M.,Cox, N.,Sjoberg, B.M.,Hogbom, M. Metal-free ribonucleotide reduction powered by a DOPA radical in Mycoplasma pathogens. Nature 2018 563 416 420 5OOV Designed Ankyrin Repeat Protein (DARPin) ETVD-1 in complex with Lysozyme 2017-08-08 2018-08-29 Fischer, G. Designed Ankyrin Repeat Protein (DARPin) ETVD-1 in complex with Lysozyme To be published 0 0 0 0 5OP1 Designed Ankyrin Repeat Protein (DARPin) A4 in complex with Lysozyme 2017-08-09 2018-08-29 Fischer, G.,Hyvonen, M. Designed Ankyrin Repeat Protein (DARPin) A4 in complex with Lysozyme To be published 0 0 0 0 5OP3 Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme 2017-08-09 2018-08-29 Fischer, G.,Hyvonen, M. Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme To be published 0 0 0 0 6GGO 30049795 Crystal structure of Salmonella zinc metalloprotease effector GtgA 2018-05-03 2018-08-29 Jennings, E.,Esposito, D.,Rittinger, K.,Thurston, T.L.M. Structure-function analyses of the bacterial zinc metalloprotease effector protein GtgA uncover key residues required for deactivating NF-kappa B. J. Biol. Chem. 2018 293 15316 15329 5OUF 30151425 Crystal structure of OphA-DeltaC6 mutant W400A in complex with Sinefungin 2017-08-23 2018-09-05 Song, H.,van der Velden, N.S.,Shiran, S.L.,Bleiziffer, P.,Zach, C.,Sieber, R.,Imani, A.S.,Krausbeck, F.,Aebi, M.,Freeman, M.F.,Riniker, S.,Kunzler, M.,Naismith, J.H. A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds. Sci Adv 2018 4 0 0 6EJN 30197037 The KLC2 TPR domain bound to the JIP3 leucine zipper domain 2017-09-22 2018-09-05 Cockburn, J.J.B.,Hesketh, S.J.,Mulhair, P.,Thomsen, M.,O'Connell, M.J.,Way, M. Insights into Kinesin-1 Activation from the Crystal Structure of KLC2 Bound to JIP3. Structure 2018 26 1486 0 6GIE 30198896 Crystal structure of the Acinetobacter baumannii outer membrane protein Omp33 2018-05-10 2018-09-19 Abellon-Ruiz, J.,Zahn, M.,Basle, A.,van den Berg, B. Crystal structure of the Acinetobacter baumannii outer membrane protein Omp33. Acta Crystallogr D Struct Biol 2018 74 852 860 6FEY 30242155 Crystal structure of Drosophila neural ectodermal development factor Imp-L2 with Drosophila DILP5 insulin 2018-01-03 2018-09-26 Roed, N.K.,Viola, C.M.,Kristensen, O.,Schluckebier, G.,Norrman, M.,Sajid, W.,Wade, J.D.,Andersen, A.S.,Kristensen, C.,Ganderton, T.R.,Turkenburg, J.P.,De Meyts, P.,Brzozowski, A.M. Structures of insect Imp-L2 suggest an alternative strategy for regulating the bioavailability of insulin-like hormones. Nat Commun 2018 9 3860 3860 6FJX 30190503 Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme with an evolutionarily-distinct C-terminal arm (Native protein) 2018-01-23 2018-09-26 Hayes, K.,Noor, M.,Djeghader, A.,Armshaw, P.,Pembroke, T.,Tofail, S.,Soulimane, T. The quaternary structure of Thermus thermophilus aldehyde dehydrogenase is stabilized by an evolutionary distinct C-terminal arm extension. Sci Rep 2018 8 13327 13327 6FKU 30190503 Structure and function of aldehyde dehydrogenase from Thermus thermophilus: An enzyme with an evolutionarily-distinct C-terminal arm (Recombinant protein with shortened C-terminal, in complex with NADP) 2018-01-24 2018-09-26 Hayes, K.,Noor, M.,Djeghader, A.,Armshaw, P.,Pembroke, T.,Tofail, S.,Soulimane, T. The quaternary structure of Thermus thermophilus aldehyde dehydrogenase is stabilized by an evolutionary distinct C-terminal arm extension. Sci Rep 2018 8 13327 13327 6GRB 30247722 eukaryotic junction-resolving enzyme GEN-1 binding with Potassium 2018-06-11 2018-09-26 Liu, Y.,Freeman, A.D.,Declais, A.C.,Lilley, D.M.J. A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1. Nucleic Acids Res. 2018 46 11089 11098 6GQ6 30248409 Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP 2018-06-07 2018-10-03 Tassone, G.,Mangani, S.,Botta, M.,Pozzi, C. Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins 2018 1866 1190 1198 6H7F 30558715 Crystal structure of BauA, the Ferric preacinetobactin receptor from Acinetobacter baumannii in complex with Fe3+-Preacinetobactin-acinetobactin 2018-07-31 2018-10-10 Moynie, L.,Serra, I.,Scorciapino, M.A.,Oueis, E.,Page, M.G.,Ceccarelli, M.,Naismith, J.H. Preacinetobactin not acinetobactin is essential for iron uptake by the BauA transporter of the pathogenAcinetobacter baumannii. Elife 2018 7 0 0 6EKK Crystal structure of GEF domain of DENND 1A in complex with Rab GTPase Rab35-GDP bound state. 2017-09-26 2018-10-17 Srikannathasan, V. Crystal structure of DENND1A-RAB35 complex with GDP bound state. To be published 0 0 0 0 6FTT ATP phosphoribosyltransferase (HisZG ATPPRT) from Psychrobacter arcticus in complex with PRPP 2018-02-23 2018-10-24 Alphey, M.S.,Fisher, G.,Hirschi, J.S.,Stroek, R.,Ge, Y.,Gould, E.R.,Czekster, C.M.,Liu, H.,Florence, G.J.,Vetticatt, M.J.,Naismith, J.H.,da Silva, R.G. Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase Acs Catalysis 2018 0 0 0 6FU2 ATP phosphoribosyltransferase (HisZG ATPPRT) from Psychrobacter arcticus in complex with PRPP and ATP 2018-02-26 2018-10-24 Alphey, M.S.,Fisher, G.,Hirschi, J.S.,Stroek, R.,Ge, Y.,Gould, E.R.,Czekster, C.M.,Liu, H.,Florence, G.J.,Vetticatt, M.J.,Naismith, J.H.,da Silva, R.G. Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase Acs Catalysis 2018 0 0 0 6FU7 ATP phosphoribosyltransferase (HisZG ATPPRT) from Psychrobacter arcticus in complex with PRATP 2018-02-26 2018-10-24 Alphey, M.S.,Fisher, G.,Hirschi, J.S.,Stroek, R.,Ge, Y.,Gould, E.R.,Czekster, C.M.,Liu, H.,Florence, G.J.,Vetticatt, M.J.,Naismith, J.H.,da Silva, R.G. Catalytic and Anticatalytic Snapshots of a Short-Form ATP Phosphoribosyltransferase Acs Catalysis 2018 0 0 0 6FK5 30329088 Structure of 3' phosphatase NExo (D146N) from Neisseria bound to DNA substrate in presence of magnesium ion 2018-01-23 2018-10-31 Silhan, J.,Zhao, Q.,Boura, E.,Thomson, H.,Forster, A.,Tang, C.M.,Freemont, P.S.,Baldwin, G.S. Structural basis for recognition and repair of the 3'-phosphate by NExo, a base excision DNA repair nuclease from Neisseria meningitidis. Nucleic Acids Res. 2018 46 11980 11989 6FK5 30329088 Structure of 3' phosphatase NExo (D146N) from Neisseria bound to DNA substrate in presence of magnesium ion 2018-01-23 2018-10-31 Silhan, J.,Zhao, Q.,Boura, E.,Thomson, H.,Forster, A.,Tang, C.M.,Freemont, P.S.,Baldwin, G.S. Structural basis for recognition and repair of the 3'-phosphate by NExo, a base excision DNA repair nuclease from Neisseria meningitidis. Nucleic Acids Res. 2018 46 11980 11989 6FKE 30329088 Structure of 3' phosphatase NExo (D146N) from Neisseria bound to product DNA hairpin 2018-01-23 2018-10-31 Silhan, J.,Zhao, Q.,Boura, E.,Thomson, H.,Forster, A.,Tang, C.M.,Freemont, P.S.,Baldwin, G.S. Structural basis for recognition and repair of the 3'-phosphate by NExo, a base excision DNA repair nuclease from Neisseria meningitidis. Nucleic Acids Res. 2018 46 11980 11989 6FKE 30329088 Structure of 3' phosphatase NExo (D146N) from Neisseria bound to product DNA hairpin 2018-01-23 2018-10-31 Silhan, J.,Zhao, Q.,Boura, E.,Thomson, H.,Forster, A.,Tang, C.M.,Freemont, P.S.,Baldwin, G.S. Structural basis for recognition and repair of the 3'-phosphate by NExo, a base excision DNA repair nuclease from Neisseria meningitidis. Nucleic Acids Res. 2018 46 11980 11989 6GDS 30376323 Holliday Junctions formed from Telomeric DNA 2018-04-24 2018-11-07 Haider, S.,Li, P.,Khiali, S.,Munnur, D.,Ramanathan, A.,Parkinson, G.N. Holliday Junctions Formed from Human Telomeric DNA. J. Am. Chem. Soc. 2018 140 15366 15374 6HS3 30950822 Crystal structure of an ABC transporter related protein from Burkholderia pseudomallei 2018-09-28 2018-11-07 Pankov, G.,Dawson, A.,Hunter, W.N. The structure of lipopolysaccharide transport protein B (LptB) from Burkholderia pseudomallei. Acta Crystallogr.,Sect.F 2019 75 227 232 6HS6 30420757 C-terminal domain of the TssA component of the type VI secretion system from Burkholderia cenocepacia 2018-09-28 2018-11-21 Dix, S.R.,Owen, H.J.,Sun, R.,Ahmad, A.,Shastri, S.,Spiewak, H.L.,Mosby, D.J.,Harris, M.J.,Batters, S.L.,Brooker, T.A.,Tzokov, S.B.,Sedelnikova, S.E.,Baker, P.J.,Bullough, P.A.,Rice, D.W.,Thomas, M.S. Structural insights into the function of type VI secretion system TssA subunits. Nat Commun 2018 9 4765 4765 6G0R 30554943 Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated POLR2A peptide (K775ac/K778ac) 2018-03-19 2018-11-28 Lambert, J.P.,Picaud, S.,Fujisawa, T.,Hou, H.,Savitsky, P.,Uuskula-Reimand, L.,Gupta, G.D.,Abdouni, H.,Lin, Z.Y.,Tucholska, M.,Knight, J.D.R.,Gonzalez-Badillo, B.,St-Denis, N.,Newman, J.A.,Stucki, M.,Pelletier, L.,Bandeira, N.,Wilson, M.D.,Filippakopoulos, P.,Gingras, A.C. Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell 2019 73 621 0 6G3Y 30442810 Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675 2018-03-26 2018-11-28 Visnes, T.,Cazares-Korner, A.,Hao, W.,Wallner, O.,Masuyer, G.,Loseva, O.,Mortusewicz, O.,Wiita, E.,Sarno, A.,Manoilov, A.,Astorga-Wells, J.,Jemth, A.S.,Pan, L.,Sanjiv, K.,Karsten, S.,Gokturk, C.,Grube, M.,Homan, E.J.,Hanna, B.M.F.,Paulin, C.B.J.,Pham, T.,Rasti, A.,Berglund, U.W.,von Nicolai, C.,Benitez-Buelga, C.,Koolmeister, T.,Ivanic, D.,Iliev, P.,Scobie, M.,Krokan, H.E.,Baranczewski, P.,Artursson, P.,Altun, M.,Jensen, A.J.,Kalderen, C.,Ba, X.,Zubarev, R.A.,Stenmark, P.,Boldogh, I.,Helleday, T. Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation. Science 2018 362 834 839 6HGZ 30472116 ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with ADP-ribose 2018-08-23 2018-11-28 Rack, J.G.M.,Ariza, A.,Drown, B.S.,Henfrey, C.,Bartlett, E.,Shirai, T.,Hergenrother, P.J.,Ahel, I. (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition. Cell Chem Biol 2018 25 1533 0 6HH3 30472116 ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with ADP-HPD 2018-08-24 2018-11-28 Rack, J.G.M.,Ariza, A.,Drown, B.S.,Henfrey, C.,Bartlett, E.,Shirai, T.,Hergenrother, P.J.,Ahel, I. (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition. Cell Chem Biol 2018 25 1533 0 6HH4 30472116 ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with ADP-ribosyl-L-arginine 2018-08-24 2018-11-28 Rack, J.G.M.,Ariza, A.,Drown, B.S.,Henfrey, C.,Bartlett, E.,Shirai, T.,Hergenrother, P.J.,Ahel, I. (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition. Cell Chem Biol 2018 25 1533 0 6HH5 30472116 ADP-ribosylserine hydrolase ARH3 of Latimeria chalumnae in complex with ADP-HPM 2018-08-24 2018-11-28 Rack, J.G.M.,Ariza, A.,Drown, B.S.,Henfrey, C.,Bartlett, E.,Shirai, T.,Hergenrother, P.J.,Ahel, I. (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition. Cell Chem Biol 2018 25 1533 0 6G4R 30463959 Corynebacterium glutamicum OxyR C206S mutant, H2O2-bound 2018-03-28 2018-12-05 Pedre, B.,Young, D.,Charlier, D.,Mourenza, A.,Rosado, L.A.,Marcos-Pascual, L.,Wahni, K.,Martens, E.,G de la Rubia, A.,Belousov, V.V.,Mateos, L.M.,Messens, J. Structural snapshots of OxyR reveal the peroxidatic mechanism of H2O2sensing. Proc. Natl. Acad. Sci. U.S.A. 2018 115 0 0 6GU6 30472117 CDK1/Cks2 in complex with Dinaciclib 2018-06-19 2018-12-05 Wood, D.J.,Korolchuk, S.,Tatum, N.J.,Wang, L.Z.,Endicott, J.A.,Noble, M.E.M.,Martin, M.P. Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol 2019 26 121 0 6I8L 31550156 Crystal structure of Spindlin1 in complex with the inhibitor TD001851a 2018-11-20 2018-12-05 Fagan, V.,Johansson, C.,Gileadi, C.,Monteiro, O.,Dunford, J.E.,Nibhani, R.,Philpott, M.,Malzahn, J.,Wells, G.,Faram, R.,Cribbs, A.P.,Halidi, N.,Li, F.,Chau, I.,Greschik, H.,Velupillai, S.,Allali-Hassani, A.,Bennett, J.,Christott, T.,Giroud, C.,Lewis, A.M.,Huber, K.V.M.,Athanasou, N.,Bountra, C.,Jung, M.,Schule, R.,Vedadi, M.,Arrowsmith, C.,Xiong, Y.,Jin, J.,Fedorov, O.,Farnie, G.,Brennan, P.E.,Oppermann, U. A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function. J.Med.Chem. 2019 62 9008 9025 6F0B 30516965 Cytochrome P450 TxtC employs substrate conformational switching for sequential aliphatic and aromatic thaxtomin hydroxylation 2017-11-17 2018-12-12 Alkhalaf, L.M.,Barry, S.M.,Rea, D.,Gallo, A.,Griffiths, D.,Lewandowski, J.R.,Fulop, V.,Challis, G.L. Binding of Distinct Substrate Conformations Enables Hydroxylation of Remote Sites in Thaxtomin D by Cytochrome P450 TxtC. J.Am.Chem.Soc. 2019 141 216 222 6F0C 30516965 Cytochrome P450 TxtC employs substrate conformational switching for sequential aliphatic and aromatic thaxtomin hydroxylation 2017-11-17 2018-12-12 Alkhalaf, L.M.,Barry, S.M.,Rea, D.,Gallo, A.,Griffiths, D.,Lewandowski, J.R.,Fulop, V.,Challis, G.L. Binding of Distinct Substrate Conformations Enables Hydroxylation of Remote Sites in Thaxtomin D by Cytochrome P450 TxtC. J.Am.Chem.Soc. 2019 141 216 222 6GN9 30510005 Crystal structure of a thioredoxin from Clostridium acetobutylicum at 1.75 A resolution 2018-05-30 2018-12-12 Buey, R.M.,Fernandez-Justel, D.,de Pereda, J.M.,Revuelta, J.L.,Schurmann, P.,Buchanan, B.B.,Balsera, M. Ferredoxin-linked flavoenzyme defines a family of pyridine nucleotide-independent thioredoxin reductases. Proc. Natl. Acad. Sci. U.S.A. 2018 115 12967 12972 6H7B 30476241 Structure of Leishmania PABP1 (domain J) complexed with a peptide containing the PAM2 motif of eIF4E4. 2018-07-31 2018-12-12 Dos Santos Rodrigues, F.H.,Firczuk, H.,Breeze, A.L.,Cameron, A.D.,Walko, M.,Wilson, A.J.,Zanchin, N.I.T.,McCarthy, J.E.G. The Leishmania PABP1-eIF4E4 interface: a novel 5'-3' interaction architecture for trans-spliced mRNAs. Nucleic Acids Res. 2019 47 1493 1504 6DMK 30457858 A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP 2018-06-05 2018-12-19 van Zundert, G.C.P.,Hudson, B.M.,de Oliveira, S.H.P.,Keedy, D.A.,Fonseca, R.,Heliou, A.,Suresh, P.,Borrelli, K.,Day, T.,Fraser, J.S.,van den Bedem, H. qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem. 2018 61 11183 11198 6FG0 Crystal structure of R. ruber ADH-A, mutant Y54G, F43T, L119Y, F282W 2018-01-09 2018-12-19 Maurer, D.,Enugala, T.R.,Hamnevik, E.,Bauer, P.,Luking, M.,Hillier, H.,Kamerlin, S.C.L.,Dobritzsch, D.,Widersten, M. Stereo- and Regioselectivity in Catalyzed Transformation of a 1,2-Disubstituted Vicinal Diol and the Corresponding Diketone by Wild Type and Laboratory Evolved Alcohol Dehydrogenases Acs Catalysis 2018 8 7526 7538 6FPI 30070475 Structure of fully reduced Hydrogenase (Hyd-1) variant E28Q 2018-02-09 2018-12-19 Evans, R.M.,Ash, P.A.,Beaton, S.E.,Brooke, E.J.,Vincent, K.A.,Carr, S.B.,Armstrong, F.A. Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase. J. Am. Chem. Soc. 2018 140 10208 10220 6GCI 30611538 Structure of the bongkrekic acid-inhibited mitochondrial ADP/ATP carrier 2018-04-17 2019-01-09 Ruprecht, J.J.,King, M.S.,Zogg, T.,Aleksandrova, A.A.,Pardon, E.,Crichton, P.G.,Steyaert, J.,Kunji, E.R.S. The Molecular Mechanism of Transport by the Mitochondrial ADP/ATP Carrier. Cell 2019 176 435 0 6QD5 X-ray Structure of the Human Urea Channel SLC14A1/UT1 2018-12-31 2019-01-09 Dietz, L.,Chi, G.,Pike, A.C.W.,Moreau, C.,Man, H.,Snee, M.,Scacioc, A.,Shrestha, L.,Mukhopadhyay, S.M.M.,Mckinley, G.,Ellis, K.,Kliszcak, M.,Chalk, R.,Borkowska, O.,Burgess-Brown, N.A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,Durr, K.L.,Structural Genomics Consortium (SGC) X-ray Structure of the Human Urea Channel SLC14A1/UT1 To Be Published 0 0 0 0 6HM0 30540463 Crystal structure of human BRD9 bromodomain in complex with a PROTAC 2018-09-11 2019-01-16 Zoppi, V.,Hughes, S.J.,Maniaci, C.,Testa, A.,Gmaschitz, T.,Wieshofer, C.,Koegl, M.,Riching, K.M.,Daniels, D.L.,Spallarossa, A.,Ciulli, A. Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7. J.Med.Chem. 2019 62 699 726 6IDS 30449688 Crystal structure of Vibrio cholerae MATE transporter VcmN D35N mutant 2018-09-11 2019-01-16 Kusakizako, T.,Claxton, D.P.,Tanaka, Y.,Maturana, A.D.,Kuroda, T.,Ishitani, R.,Mchaourab, H.S.,Nureki, O. Structural Basis of H+-Dependent Conformational Change in a Bacterial MATE Transporter. Structure 2019 27 293 0 6FCO 30636112 Structural and functional characterisation of Frataxin (FXN) like protein from Chaetomium thermophilum 2017-12-20 2019-01-23 Rasheed, M.,Jamshidiha, M.,Puglisi, R.,Yan, R.,Cota, E.,Pastore, A. Structural and functional characterization of a frataxin from a thermophilic organism. FEBS J. 2019 286 495 506 6GP7 30651563 Cell division regulator, B. subtilis GpsB, in complex with peptide fragment of Penicillin Binding Protein PBP1A 2018-06-05 2019-01-23 Cleverley, R.M.,Rutter, Z.J.,Rismondo, J.,Corona, F.,Tsui, H.T.,Alatawi, F.A.,Daniel, R.A.,Halbedel, S.,Massidda, O.,Winkler, M.E.,Lewis, R.J. 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Iucrj 2019 6 543 551 6I8I 31316799 Dye type peroxidase Aa from Streptomyces lividans: 98.4 kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6I8J 31316799 Dye type peroxidase Aa from Streptomyces lividans: 131.2 kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6I8K 31316799 Dye type peroxidase Aa from Streptomyces lividans: 164 kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6I8O 31316799 Dye type peroxidase Aa from Streptomyces lividans: 39.2kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6I8P 31316799 Dye type peroxidase Aa from Streptomyces lividans: 78.4 kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6I8Q 31316799 Dye type peroxidase Aa from Streptomyces lividans: 117.6 kGy structure 2018-11-20 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6IBN 31316799 Dye type peroxidase Aa from Streptomyces lividans: 32.8 kGy structure 2018-11-30 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6Q31 31316799 Dye type peroxidase Aa from Streptomyces lividans: 156.8 kGy structure 2018-12-03 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6Q34 31316799 Dye type peroxidase Aa from Streptomyces lividans: 196 kGy structure 2018-12-03 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. Iucrj 2019 6 543 551 6Q3D 31316799 Dye type peroxidase Aa from Streptomyces lividans: 235.2 kGy structure 2018-12-04 2019-07-31 Ebrahim, A.,Moreno-Chicano, T.,Appleby, M.V.,Chaplin, A.K.,Beale, J.H.,Sherrell, D.A.,Duyvesteyn, H.M.E.,Owada, S.,Tono, K.,Sugimoto, H.,Strange, R.W.,Worrall, J.A.R.,Axford, D.,Owen, R.L.,Hough, M.A. Dose-resolved serial synchrotron and XFEL structures of radiation-sensitive metalloproteins. 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Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOI 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 12 (2-Aminobenzothiazole) 2019-02-12 2020-02-26 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. 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Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOL 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 15 (6-quinoxalinamine) 2019-02-12 2020-02-26 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. 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Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOO 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 18 (Isoxazole-5-carbothioamide) 2019-02-12 2020-02-26 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. 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Nat Commun 2020 11 899 899 6QO2 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 1 (1H-Indole-5-carboxamide) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QO3 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 2 (5-Amino-3-(2-thienyl) pyrazole) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QO4 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 3 (2-(5-Isoxazolyl) phenol) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QO6 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 4 (5-Methoxybenzimidazole) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOA 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 5 (Isoxazole-5-carboxamide) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOC 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 6 (2-(1,3-oxazol-5-yl) aniline) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOD 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 7 (2-Amino-6-fluorobenzothiazole) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QOE 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 8 (3-[(2-thienylthio)methyl]benzoic acid) 2019-02-12 2020-03-04 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6TLM 32053744 ROR(gamma)t ligand binding domain in complex with allosteric ligand compound 13 (Glenmark) 2019-12-03 2020-03-04 de Vries, R.M.J.M.,Doveston, R.G.,Meijer, F.A.,Brunsveld, L. Elucidation of an Allosteric Mode of Action for a Thienopyrazole ROR gamma t Inverse Agonist. Chemmedchem 2020 15 561 565 6Y7Y 32543856 Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha 2020-03-02 2020-03-11 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 6Y82 Fragment KCL_804 in complex with MAP kinase p38-alpha 2020-03-03 2020-03-11 De Nicola, G.F.,Nichols, C.E. Fragment KCL_804 in complex with MAP kinase p38-alpha To Be Published 0 0 0 0 6Y85 Fragment KCL_1410 in complex with MAP kinase p38-alpha 2020-03-03 2020-03-11 De Nicola, G.F.,Nichols, C.E. Fragment KCL_1410 in complex with MAP kinase p38-alpha To Be Published 0 0 0 0 6QQO Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (3) 2019-02-18 2020-03-18 Bueno, R.V.,Davis, S.,Dawson, A.,Ondachi, P.W.,Carroll, F.I.,Hunter, W.N. Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors Acta Crystallogr.,Sect.D 2022 78 0 0 6QQP Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (2) 2019-02-18 2020-03-18 Bueno, R.V.,Davis, S.,Dawson, A.,Ondachi, P.W.,Carroll, F.I.,Hunter, W.N. Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors Acta Crystallogr.,Sect.D 2022 78 0 0 6QR8 32602532 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2020-03-18 Thomas, S.E.,Whitehouse, A.J.,Brown, K.,Burbaud, S.,Belardinelli, J.M.,Sangen, J.,Lahiri, R.,Libardo, M.D.J.,Gupta, P.,Malhotra, S.,Boshoff, H.I.M.,Jackson, M.,Abell, C.,Coyne, A.G.,Blundell, T.L.,Floto, R.A.,Mendes, V. Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification. Nucleic Acids Res. 2020 48 8099 8112 6QRB 31282680 Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor 2019-02-19 2020-03-18 Whitehouse, A.J.,Thomas, S.E.,Brown, K.P.,Fanourakis, A.,Chan, D.S.,Libardo, M.D.J.,Mendes, V.,Boshoff, H.I.M.,Floto, R.A.,Abell, C.,Blundell, T.L.,Coyne, A.G. Development of Inhibitors against Mycobacterium abscessus tRNA (m 1 G37) Methyltransferase (TrmD) Using Fragment-Based Approaches. J.Med.Chem. 2019 62 7210 7232 6QU4 33594070 Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405 2019-02-26 2020-03-18 McNae, I.W.,Kinkead, J.,Malik, D.,Yen, L.H.,Walker, M.K.,Swain, C.,Webster, S.P.,Gray, N.,Fernandes, P.M.,Myburgh, E.,Blackburn, E.A.,Ritchie, R.,Austin, C.,Wear, M.A.,Highton, A.J.,Keats, A.J.,Vong, A.,Dornan, J.,Mottram, J.C.,Michels, P.A.M.,Pettit, S.,Walkinshaw, M.D. Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun 2021 12 1052 1052 6RLZ 32180932 Crystal Structure of 14-3-3zeta in complex with a macrocyclic 8-mer peptide derived from ExoS 2019-05-03 2020-03-18 Wallraven, K.,Holmelin, F.L.,Glas, A.,Hennig, S.,Frolov, A.I.,Grossmann, T.N. Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility. Chem Sci 2020 11 2269 2276 6TCS 32133997 Crystal structure of the omalizumab scFv 2019-11-06 2020-03-18 Mitropoulou, A.N.,Ceska, T.,Heads, J.T.,Beavil, A.J.,Henry, A.J.,McDonnell, J.M.,Sutton, B.J.,Davies, A.M. Engineering the Fab fragment of the anti-IgE omalizumab to prevent Fab crystallization and permit IgE-Fc complex crystallization. Acta Crystallogr.,Sect.F 2020 76 116 129 6S9F 32187531 Drosophila OTK, extracellular domains 3-5 2019-07-12 2020-03-25 Rozbesky, D.,Monistrol, J.,Jain, V.,Hillier, J.,Padilla-Parra, S.,Jones, E.Y. Drosophila OTK Is a Glycosaminoglycan-Binding Protein with High Conformational Flexibility. Structure 2020 28 507 0 6R00 32491837 OphA DeltaC6 V404F complex with SAH 2019-03-12 2020-04-01 Song, H.,Fahrig-Kamarauskaite, J.R.,Matabaro, E.,Kaspar, H.,Shirran, S.L.,Zach, C.,Pace, A.,Stefanov, B.A.,Naismith, J.H.,Kunzler, M. Substrate Plasticity of a Fungal Peptide alpha-N-Methyltransferase. Acs Chem.Biol. 2020 15 1901 1912 6R2F Crystal structure of TEX12 F102A F109E V116A in an alternative conformation 2019-03-17 2020-04-01 Dunce, J.M.,Salmon, L.J.,Davies, O.R. Meiotic synaptonemal complex extension through fibrous assembly of SYCE2-TEX12 To Be Published 0 0 0 0 6SMA 32176480 Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 2019-08-21 2020-04-08 Carvalho, L.A.R.,Almeida, V.T.,Brito, J.A.,Lum, K.M.,Oliveira, T.F.,Guedes, R.C.,Goncalves, L.M.,Lucas, S.D.,Cravatt, B.F.,Archer, M.,Moreira, R. 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol. 2020 15 878 883 5R7W PanDDA analysis group deposition of ground-state model of INTERLEUKIN-1 BETA 2020-03-02 2020-04-22 De Nicola, G.F.,Nichols, C.E. PanDDA analysis group deposition of ground-state model To Be Published 0 0 0 0 5R85 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1262246195 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R86 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z943693514 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R87 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R88 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1545313172 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R89 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z217038356 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8A 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8B 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2027049478 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8C 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z30857828 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8D 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8E 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57475877 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8F 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8G 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1259086950 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8H 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z111716368 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8I 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z210803634 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8J 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8K 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8L 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8M 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1818332938 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8N 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z57292400 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8O 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8P 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z818727262 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 5R8Q 32543856 PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2643472210 in complex with INTERLEUKIN-1 BETA 2020-03-03 2020-04-22 Nichols, C.,Ng, J.,Keshu, A.,Kelly, G.,Conte, M.R.,Marber, M.S.,Fraternali, F.,De Nicola, G.F. Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem. 2020 63 7559 7568 6THE 32255260 Crystal structure of core domain of four-domain heme-cupredoxin-Cu nitrite reductase from Bradyrhizobium sp. ORS 375 2019-11-20 2020-04-22 Sasaki, D.,Watanabe, T.F.,Eady, R.R.,Garratt, R.C.,Antonyuk, S.V.,Hasnain, S.S. Reverse protein engineering of a novel 4-domain copper nitrite reductase reveals functional regulation by protein-protein interaction. Febs J. 2021 288 262 280 6YUW 32787107 STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 454 2020-04-27 2020-05-06 Mahy, W.,Patel, M.,Steadman, D.,Woodward, H.L.,Atkinson, B.N.,Svensson, F.,Willis, N.J.,Flint, A.,Papatheodorou, D.,Zhao, Y.,Vecchia, L.,Ruza, R.R.,Hillier, J.,Frew, S.,Monaghan, A.,Costa, A.,Bictash, M.,Walter, M.W.,Jones, E.Y.,Fish, P.V. Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. 2020 63 9464 9483 6YUY 32787107 STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 471 2020-04-27 2020-05-06 Mahy, W.,Patel, M.,Steadman, D.,Woodward, H.L.,Atkinson, B.N.,Svensson, F.,Willis, N.J.,Flint, A.,Papatheodorou, D.,Zhao, Y.,Vecchia, L.,Ruza, R.R.,Hillier, J.,Frew, S.,Monaghan, A.,Costa, A.,Bictash, M.,Walter, M.W.,Jones, E.Y.,Fish, P.V. Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. 2020 63 9464 9483 6YV4 32787107 STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 2020-04-27 2020-05-06 Mahy, W.,Patel, M.,Steadman, D.,Woodward, H.L.,Atkinson, B.N.,Svensson, F.,Willis, N.J.,Flint, A.,Papatheodorou, D.,Zhao, Y.,Vecchia, L.,Ruza, R.R.,Hillier, J.,Frew, S.,Monaghan, A.,Costa, A.,Bictash, M.,Walter, M.W.,Jones, E.Y.,Fish, P.V. Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. 2020 63 9464 9483 6K35 32145141 Crystal structure of GH20 exo beta-N-acetylglucosaminidase from Vibrio harveyi in complex with NAG-thiazoline 2019-05-16 2020-05-13 Meekrathok, P.,Stubbs, K.A.,Aunkham, A.,Kaewmaneewat, A.,Kardkuntod, A.,Bulmer, D.M.,van den Berg, B.,Suginta, W. NAG-thiazoline is a potent inhibitor of the Vibrio campbellii GH20 beta-N-Acetylglucosaminidase. Febs J. 2020 287 4982 4995 6S4M Crystal structure of the human organic anion transporter MFSD10 (TETRAN) 2019-06-28 2020-05-13 Pascoa, T.C.,Pike, A.C.W.,Bushell, S.R.,Quigley, A.,Chu, A.,Mukhopadhyay, S.M.M.,Shrestha, L.,Venkaya, S.,Chalk, R.,Burgess-Brown, N.A.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Carpenter, E.P.,Structural Genomics Consortium (SGC) Crystal structure of the human organic anion transporter TETRAN (MFSD10) To be published 0 0 0 0 6Y7F Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7) 2020-02-28 2020-05-13 Nie, L.,Pike, A.C.W.,Bushell, S.R.,Chu, A.,Cole, V.,Speedman, D.,Kupinska, K.,Shrestha, L.,Mukhopadhyay, S.M.M.,Burgess-Brown, N.A.,Love, J.,Edwards, A.M.,Arrowsmith, C.H.,Bountra, C.,Carpenter, E.P. Crystal structure of human ELOVL fatty acid elongase 7 (ELOVL7) TO BE PUBLISHED 0 0 0 0 6YIF 32356865 Structure of Chromosomal Passenger Complex (CPC) bound to phosphorylated Histone 3 peptide at 1.8 A. 2020-04-01 2020-05-13 Serena, M.,Bastos, R.N.,Elliott, P.R.,Barr, F.A. Molecular basis of MKLP2-dependent Aurora B transport from chromatin to the anaphase central spindle. J.Cell Biol. 2020 219 0 0 6YIP 32356865 Structure of MKLP2 coiled coil 2020-04-01 2020-05-13 Serena, M.,Bastos, R.N.,Elliott, P.R.,Barr, F.A. Molecular basis of MKLP2-dependent Aurora B transport from chromatin to the anaphase central spindle. 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Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. 2020 63 9464 9483 6YTM 32756710 Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe 2020-04-24 2020-05-27 Bond, A.G.,Testa, A.,Ciulli, A. Stereoselective synthesis of allele-specific BET inhibitors. Org.Biomol.Chem. 2020 18 7533 7539 6ROD Alpha-1-antitrypsin (Ser36Arg/Glu78Arg/Glu266Arg) in the native conformation 2019-05-11 2020-06-03 Wan, M.,Ronzoni, R.,Irving, J.A.,Lomas, D.A. Polymer accumulation in alpha-1 antitrypsin deficiency To Be Published 0 0 0 0 6SUT 32432618 Crystal structure of phosphothreonine MCR-2 2019-09-16 2020-06-03 Lythell, E.,Suardiaz, R.,Hinchliffe, P.,Hanpaibool, C.,Visitsatthawong, S.,Oliveira, A.S.F.,Lang, E.J.M.,Surawatanawong, P.,Lee, V.S.,Rungrotmongkol, T.,Fey, N.,Spencer, J.,Mulholland, A.J. Resistance to the ""last resort"" antibiotic colistin: a single-zinc mechanism for phosphointermediate formation in MCR enzymes. Chem.Commun.(Camb.) 2020 56 6874 6877 6Z3C 32669363 High resolution structure of RgNanOx 2020-05-19 2020-06-03 Bell, A.,Severi, E.,Lee, M.,Monaco, S.,Latousakis, D.,Angulo, J.,Thomas, G.H.,Naismith, J.H.,Juge, N. Uncovering a novel molecular mechanism for scavenging sialic acids in bacteria. J.Biol.Chem. 2020 295 13724 13736 6Z56 Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 2020-05-26 2020-06-03 Chaikuad, A.,Benderitter, P.,Hoflack, J.,Denis, A.,Knapp, S.,Structural Genomics Consortium (SGC) Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003208 To Be Published 0 0 0 0 6S75 32242624 Crystal structure of Nek7 bound to compound 51 2019-07-04 2020-06-10 Byrne, M.J.,Nasir, N.,Basmadjian, C.,Bhatia, C.,Cunnison, R.F.,Carr, K.H.,Mas-Droux, C.,Yeoh, S.,Cano, C.,Bayliss, R. Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem.J. 2020 477 1525 1539 6YT2 32459875 Crystal Structure of human monoamine oxidase B in complex with Diphenylene iodonium (DPI) 2020-04-23 2020-06-10 Iacovino, L.G.,Reis, J.,Mai, A.,Binda, C.,Mattevi, A. Diphenylene Iodonium Is a Noncovalent MAO Inhibitor: A Biochemical and Structural Analysis. Chemmedchem 2020 15 1394 1397 6TXA 32576829 Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg 2020-01-13 2020-06-24 Morris, E.R.,Caswell, S.J.,Kunzelmann, S.,Arnold, L.H.,Purkiss, A.G.,Kelly, G.,Taylor, I.A. Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun 2020 11 3165 3165 6TXF 32576829 Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dAMPNPP and Mn 2020-01-14 2020-06-24 Morris, E.R.,Caswell, S.J.,Kunzelmann, S.,Arnold, L.H.,Purkiss, A.G.,Kelly, G.,Taylor, I.A. Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis. Nat Commun 2020 11 3165 3165 6YEO 32545682 Crystal structure of AmpC from E. coli with cyclic boronate 2 2020-03-25 2020-06-24 Lang, P.A.,Parkova, A.,Leissing, T.M.,Calvopina, K.,Cain, R.,Krajnc, A.,Panduwawala, T.D.,Philippe, J.,Fishwick, C.W.G.,Trapencieris, P.,Page, M.G.P.,Schofield, C.J.,Brem, J. Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli . Biomolecules 2020 10 0 0 6T9Q 32705708 Crystal structure of the second, C-terminal repeat of the DNA-binding domain of human TImeless 2019-10-28 2020-07-01 Lerner, L.K.,Holzer, S.,Kilkenny, M.L.,Svikovic, S.,Murat, P.,Schiavone, D.,Eldridge, C.B.,Bittleston, A.,Maman, J.D.,Branzei, D.,Stott, K.,Pellegrini, L.,Sale, J.E. Timeless couples G-quadruplex detection with processing by DDX11 helicase during DNA replication. Embo J. 2020 39 0 0 6W9O 32567101 Crystal structure of an OTU deubiquitinase from Wolbachia pipientis wMel 2020-03-23 2020-07-01 Schubert, A.F.,Nguyen, J.V.,Franklin, T.G.,Geurink, P.P.,Roberts, C.G.,Sanderson, D.J.,Miller, L.N.,Ovaa, H.,Hofmann, K.,Pruneda, J.N.,Komander, D. Identification and characterization of diverse OTU deubiquitinases in bacteria. 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Nat Commun 2020 11 4017 4017 6YB9 32571877 Human octameric PAICS in complex with SAICAR, AMP-PNP, and magnesium 2020-03-16 2020-07-08 Skerlova, J.,Unterlass, J.,Gottmann, M.,Marttila, P.,Homan, E.,Helleday, T.,Jemth, A.S.,Stenmark, P. Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target. J.Biol.Chem. 2020 295 11656 11668 6S0I Crystal structure of Escherichia coli Glyoxalase II with L-Tartrate in the active site 2019-06-14 2020-07-15 Skorupskaite, A.,McDonough, M.A.,Brem, J.,Schofield, C.J. Crystal structure of Escherichia coli Glyoxalase II To Be Published 0 0 0 0 6XPG Crystal Structure of Sialate O-acetylesterase from Bacteroides vulgatus by Serial Crystallography 2020-07-08 2020-07-15 Kim, Y.,Sherrell, D.A.,Owen, R.,Axford, D.,Ebrahim, A.,Johnson, J.,Welk, L.,Babnigg, G.,Joachimiak, A. Crystal Structure of Sialate O-acetylesterase from Bacteroides vulgatus by Serial Crystallography To Be Published 0 0 0 0 6YPK 33119282 Crystal Structure of CK2alpha with GTP bound 2020-04-16 2020-07-15 Brear, P.,Ball, D.,Stott, K.,D'Arcy, S.,Hyvonen, M. Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha. J.Med.Chem. 2020 63 12786 12798 6YU3 33155685 Crystal structure of MhsT in complex with L-phenylalanine 2020-04-25 2020-07-15 Focht, D.,Neumann, C.,Lyons, J.,Eguskiza Bilbao, A.,Blunck, R.,Malinauskaite, L.,Schwarz, I.O.,Javitch, J.A.,Quick, M.,Nissen, P. A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition. Embo J. 2021 40 0 0 6YU5 33155685 Crystal structure of MhsT in complex with L-valine 2020-04-25 2020-07-15 Focht, D.,Neumann, C.,Lyons, J.,Eguskiza Bilbao, A.,Blunck, R.,Malinauskaite, L.,Schwarz, I.O.,Javitch, J.A.,Quick, M.,Nissen, P. A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition. Embo J. 2021 40 0 0 6YU7 33155685 Crystal structure of MhsT in complex with L-tyrosine 2020-04-25 2020-07-15 Focht, D.,Neumann, C.,Lyons, J.,Eguskiza Bilbao, A.,Blunck, R.,Malinauskaite, L.,Schwarz, I.O.,Javitch, J.A.,Quick, M.,Nissen, P. A non-helical region in transmembrane helix 6 of hydrophobic amino acid transporter MhsT mediates substrate recognition. Embo J. 2021 40 0 0 6ZHO 32558564 Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor 2020-06-23 2020-07-15 Bucknell, S.J.,Ator, M.A.,Brown, A.J.H.,Brown, J.,Cansfield, A.D.,Cansfield, J.E.,Christopher, J.A.,Congreve, M.,Cseke, G.,Deflorian, F.,Jones, C.R.,Mason, J.S.,O'Brien, M.A.,Ott, G.R.,Pickworth, M.,Southall, S.M. Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J.Med.Chem. 2020 63 7906 7920 6ZIS 32558564 Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor 2020-06-26 2020-07-15 Bucknell, S.J.,Ator, M.A.,Brown, A.J.H.,Brown, J.,Cansfield, A.D.,Cansfield, J.E.,Christopher, J.A.,Congreve, M.,Cseke, G.,Deflorian, F.,Jones, C.R.,Mason, J.S.,O'Brien, M.A.,Ott, G.R.,Pickworth, M.,Southall, S.M. Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J.Med.Chem. 2020 63 7906 7920 6S63 34981761 Dark-adapted structure of Archaerhodopsin-3 obtained from LCP crystals using a thin-film sandwich at room temperature 2019-07-02 2020-07-22 Axford, D.,Judge, P.J.,Bada Juarez, J.F.,Kwan, T.O.C.,Birch, J.,Vinals, J.,Watts, A.,Moraes, I. Two states of a light-sensitive membrane protein captured at room temperature using thin-film sample mounts. 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Coli 2019-08-21 2020-08-12 Sharma, M.,Abayakoon, P.,Lingford, J.P.,Epa, R.,John, A.,Jin, Y.,Goddard-Borger, E.D.,Davies, G.J.,Williams, S.J. Dynamic Structural Changes Accompany the Production of Dihydroxypropanesulfonate by Sulfolactaldehyde Reductase Acs Catalysis 2020 0 0 0 6Z31 32877646 Human cation-independent mannose 6-phosphate/ IGF2 receptor domain 8 2020-05-19 2020-08-19 Bochel, A.J.,Williams, C.,McCoy, A.J.,Hoppe, H.J.,Winter, A.J.,Nicholls, R.D.,Harlos, K.,Jones, E.Y.,Berger, I.,Hassan, A.B.,Crump, M.P. Structure of the Human Cation-Independent Mannose 6-Phosphate/IGF2 Receptor Domains 7-11 Uncovers the Mannose 6-Phosphate Binding Site of Domain 9. Structure 2020 28 1300 0 6STK 32817341 Crystal structure of the CC-chemokine 5 (CCL5) E66S mutation 2019-09-10 2020-09-02 Denisov, S.S.,Ramirez-Escudero, M.,Heinzmann, A.C.A.,Ippel, J.H.,Dawson, P.E.,Koenen, R.R.,Hackeng, T.M.,Janssen, B.J.C.,Dijkgraaf, I. Structural characterization of anti-CCL5 activity of the tick salivary protein evasin-4. J.Biol.Chem. 2020 295 14367 14378 6Y23 32839343 DDR1 kinase autoinhibited by its juxtamembrane region 2020-02-14 2020-09-02 Sammon, D.,Hohenester, E.,Leitinger, B. Two-step release of kinase autoinhibition in discoidin domain receptor 1. Proc.Natl.Acad.Sci.USA 2020 117 22051 22060 6RUU 33238146 Pseudokinase domain of human IRAK3 2019-05-29 2020-09-09 Lange, S.M.,Nelen, M.I.,Cohen, P.,Kulathu, Y. Dimeric Structure of the Pseudokinase IRAK3 Suggests an Allosteric Mechanism for Negative Regulation. Structure 2021 29 238 0 6Y0N 32939282 Arginine hydroxylase VioC in complex with Arg, 2OG and Fe under anaerobic environment using FT-SSX methods 2020-02-10 2020-09-09 Rabe, P.,Beale, J.H.,Butryn, A.,Aller, P.,Dirr, A.,Lang, P.A.,Axford, D.N.,Carr, S.B.,Leissing, T.M.,McDonough, M.A.,Davy, B.,Ebrahim, A.,Orlans, J.,Storm, S.L.S.,Orville, A.M.,Schofield, C.J.,Owen, R.L. Anaerobic fixed-target serial crystallography. Iucrj 2020 7 901 912 6Y0O 32939282 isopenicillin N synthase in complex with ACV and Fe under anaerobic environment using FT-SSX methods 2020-02-10 2020-09-09 Rabe, P.,Beale, J.H.,Butryn, A.,Aller, P.,Dirr, A.,Lang, P.A.,Axford, D.N.,Carr, S.B.,Leissing, T.M.,McDonough, M.A.,Davy, B.,Ebrahim, A.,Orlans, J.,Storm, S.L.S.,Orville, A.M.,Schofield, C.J.,Owen, R.L. Anaerobic fixed-target serial crystallography. Iucrj 2020 7 901 912 6Y0Q 32939282 Alpha-ketoglutarate-dependent dioxygenase AlkB in complex with Fe, AKG and methylated DNA under anaerobic environment using FT-SSX methods 2020-02-10 2020-09-09 Rabe, P.,Beale, J.H.,Butryn, A.,Aller, P.,Dirr, A.,Lang, P.A.,Axford, D.N.,Carr, S.B.,Leissing, T.M.,McDonough, M.A.,Davy, B.,Ebrahim, A.,Orlans, J.,Storm, S.L.S.,Orville, A.M.,Schofield, C.J.,Owen, R.L. Anaerobic fixed-target serial crystallography. 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Iucrj 2020 7 901 912 6Y56 32923609 MenT4, nucleotidyltransferase toxin Rv2826c from Mycobacterium tuberculosis H37Rv 2020-02-24 2020-09-16 Cai, Y.,Usher, B.,Gutierrez, C.,Tolcan, A.,Mansour, M.,Fineran, P.C.,Condon, C.,Neyrolles, O.,Genevaux, P.,Blower, T.R. A nucleotidyltransferase toxin inhibits growth of Mycobacterium tuberculosis through inactivation of tRNA acceptor stems. Sci Adv 2020 6 0 0 6YPC 32976599 Crystal structure of the kinetochore subunits H/I/K/T/W penta-complex from S. cerevisiae at 2.9 angstroms 2020-04-15 2020-09-16 Zhang, Z.,Bellini, D.,Barford, D. Crystal structure of the Cenp-HIKHead-TW sub-module of the inner kinetochore CCAN complex. Nucleic Acids Res. 2020 48 11172 11184 6Z3V 32862101 A4V mutant of human SOD1 bound with N-aryl benzoisoselenazolone derivative 13 in P21 space group 2020-05-22 2020-09-16 Amporndanai, K.,Rogers, M.,Watanabe, S.,Yamanaka, K.,O'Neill, P.M.,Hasnain, S.S. Novel Selenium-based compounds with therapeutic potential for SOD1-linked amyotrophic lateral sclerosis. Ebiomedicine 2020 59 102980 102980 6ZDR 32542862 Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d 2020-06-15 2020-09-16 Jespers, W.,Verdon, G.,Azuaje, J.,Majellaro, M.,Keranen, H.,Garcia-Mera, X.,Congreve, M.,Deflorian, F.,de Graaf, C.,Zhukov, A.,Dore, A.S.,Mason, J.S.,Aqvist, J.,Cooke, R.M.,Sotelo, E.,Gutierrez-de-Teran, H. X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists. Angew.Chem.Int.Ed.Engl. 2020 59 16536 16543 6TF1 32295864 Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Adenosine diphosphate (ADP) 2019-11-12 2020-09-23 Huang, L.,Wang, J.,Lilley, D.M.J. Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch. 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Rna 2020 26 878 887 6TFF 32295864 Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Nicotinamide adenine dinucleotide (NAD+) 2019-11-14 2020-09-23 Huang, L.,Wang, J.,Lilley, D.M.J. Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch. Rna 2020 26 878 887 6TFG 32295864 Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Adenosine 3-phosphate 5-phosphosulfate (APPS) 2019-11-14 2020-09-23 Huang, L.,Wang, J.,Lilley, D.M.J. Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch. Rna 2020 26 878 887 6UPA 32910969 Crystal Structure of GTPase Domain of Human Septin 2/Septin 6 Heterocomplex 2019-10-17 2020-09-23 Rosa, H.V.D.,Leonardo, D.A.,Brognara, G.,Brandao-Neto, J.,D'Muniz Pereira, H.,Araujo, A.P.U.,Garratt, R.C. Molecular Recognition at Septin Interfaces: The Switches Hold the Key. 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Structure and ligand binding of the ADP-binding domain of the NAD + riboswitch. Rna 2020 26 878 887 6Z2D 32973204 Crystal structure of wild type OgpA from Akkermansia muciniphila in P 41 21 2 2020-05-15 2020-09-30 Trastoy, B.,Naegeli, A.,Anso, I.,Sjogren, J.,Guerin, M.E. Structural basis of mammalian mucin processing by the human gut O-glycopeptidase OgpA from Akkermansia muciniphila. Nat Commun 2020 11 4844 4844 6Z2O 32973204 Crystal structure of wild type OgpA from Akkermansia muciniphila in P 21 21 21 2020-05-18 2020-09-30 Trastoy, B.,Naegeli, A.,Anso, I.,Sjogren, J.,Guerin, M.E. Structural basis of mammalian mucin processing by the human gut O-glycopeptidase OgpA from Akkermansia muciniphila. Nat Commun 2020 11 4844 4844 6ZEH 32975518 Structure of PP1-spectrin alpha II chimera [PP1(7-304) + linker (G/S)x9 + spectrin alpha II (1025-1039)] bound to Phactr1 (516-580) 2020-06-16 2020-09-30 Fedoryshchak, R.O.,Prechova, M.,Butler, A.,Lee, R.,O'Reilly, N.,Flynn, H.R.,Snijders, A.P.,Eder, N.,Ultanir, S.,Mouilleron, S.,Treisman, R. Molecular basis for substrate specificity of the Phactr1/PP1 phosphatase holoenzyme. Elife 2020 9 0 0 6Y3V 33006579 14-3-3 Sigma in complex with phosphorylated c-Jun peptide 2020-02-19 2020-10-14 Ballone, A.,Lau, R.A.,Zweipfenning, F.P.A.,Ottmann, C. A new soaking procedure for X-ray crystallographic structural determination of protein-peptide complexes. Acta Crystallogr.,Sect.F 2020 76 501 507 6TOQ 33028863 Crystal structure of a PP2A B56y/HTLV-1 integrase complex 2019-12-11 2020-10-21 Barski, M.S.,Minnell, J.J.,Hodakova, Z.,Pye, V.E.,Nans, A.,Cherepanov, P.,Maertens, G.N. Cryo-EM structure of the deltaretroviral intasome in complex with the PP2A regulatory subunit B56 gamma. Nat Commun 2020 11 5043 5043 6ZPJ 33915106 Crystal structure of the unconventional kinetochore protein Leishmania mexicana KKT4 coiled coil domain 2020-07-08 2020-10-21 Ludzia, P.,Lowe, E.D.,Marciano, G.,Mohammed, S.,Redfield, C.,Akiyoshi, B. Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein. Structure 2021 29 1014 0 6ZPK 33915106 Crystal structure of the unconventional kinetochore protein Trypanosoma brucei KKT4 BRCT domain 2020-07-08 2020-10-21 Ludzia, P.,Lowe, E.D.,Marciano, G.,Mohammed, S.,Redfield, C.,Akiyoshi, B. Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein. Structure 2021 29 1014 0 6TV4 33033363 CFF-Notum complex 2020-01-08 2020-10-28 Zhao, Y.,Ren, J.,Hillier, J.,Lu, W.,Jones, E.Y. Caffeine inhibits Notum activity by binding at the catalytic pocket. Commun Biol 2020 3 555 555 7AF1 34387696 The structure of Artemis/SNM1C/DCLRE1C with 2 Zinc ions 2020-09-19 2020-10-28 Yosaatmadja, Y.,Baddock, H.T.,Newman, J.A.,Bielinski, M.,Gavard, A.E.,Mukhopadhyay, S.M.M.,Dannerfjord, A.A.,Schofield, C.J.,McHugh, P.J.,Gileadi, O. Structural and mechanistic insights into the Artemis endonuclease and strategies for its inhibition. Nucleic Acids Res. 2021 49 9310 9326 6W3Z 33044977 Crystal Structure of Brugia malayi Deoxyhypusine synthase (DHPS) 2020-03-09 2020-11-04 Silva, S.F.,Klippel, A.H.,Ramos, P.Z.,Santiago, A.D.S.,Valentini, S.R.,Bengtson, M.H.,Massirer, K.B.,Bilsland, E.,Counago, R.M.,Zanelli, C.F. Structural features and development of an assay platform of the parasite target deoxyhypusine synthase of Brugia malayi and Leishmania major. Plos Negl Trop Dis 2020 14 0 0 6YHV 33096229 Structural insights into Pseudomonas aeruginosa Type six secretion system exported effector 8: unliganded Tse8 2020-03-31 2020-11-04 Gonzalez-Magana, A.,Sainz-Polo, M.A.,Pretre, G.,Capuni, R.,Lucas, M.,Altuna, J.,Montanchez, I.,Fucini, P.,Albesa-Jove, D. Structural insights into Pseudomonas aeruginosaType six secretion system exported effector 8. J.Struct.Biol. 2020 212 107651 107651 6XXC 33196173 Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 4 2020-01-27 2020-11-18 Sijbesma, E.,Somsen, B.A.,Miley, G.P.,Leijten-van de Gevel, I.A.,Brunsveld, L.,Arkin, M.R.,Ottmann, C. Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers. 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Acs Chem.Biol. 2020 15 3143 3148 6Y8J 33158989 Crystal structure of the apo form of a quaternary ammonium Rieske monooxygenase CntA 2020-03-05 2020-11-18 Quareshy, M.,Shanmugam, M.,Townsend, E.,Jameson, E.,Bugg, T.D.H.,Cameron, A.D.,Chen, Y. Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer. J.Biol.Chem. 2020 296 100038 100038 6Y8S 33158989 Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with substrate gamma-butyrobetaine 2020-03-05 2020-11-18 Quareshy, M.,Shanmugam, M.,Townsend, E.,Jameson, E.,Bugg, T.D.H.,Cameron, A.D.,Chen, Y. Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer. J.Biol.Chem. 2020 296 100038 100038 6Y9D 33158989 Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with substrate L-Carnitine 2020-03-06 2020-11-18 Quareshy, M.,Shanmugam, M.,Townsend, E.,Jameson, E.,Bugg, T.D.H.,Cameron, A.D.,Chen, Y. Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer. J.Biol.Chem. 2020 296 100038 100038 6Z9H 33147349 Escherichia coli D-2-deoxyribose-5-phosphate aldolase - C47V/G204A/S239D mutant 2020-06-04 2020-11-18 Voutilainen, S.,Heinonen, M.,Andberg, M.,Jokinen, E.,Maaheimo, H.,Paakkonen, J.,Hakulinen, N.,Rouvinen, J.,Lahdesmaki, H.,Kaski, S.,Rousu, J.,Penttila, M.,Koivula, A. Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods. Appl.Microbiol.Biotechnol. 2020 104 10515 10529 6ZFQ 33154157 Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with bis-tris 2020-06-17 2020-11-18 Sobala, L.F.,Fernandes, P.Z.,Hakki, Z.,Thompson, A.J.,Howe, J.D.,Hill, M.,Zitzmann, N.,Davies, S.,Stamataki, Z.,Butters, T.D.,Alonzi, D.S.,Williams, S.J.,Davies, G.J. Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target. Proc.Natl.Acad.Sci.USA 2020 117 29595 29601 6ZGP 33158989 Crystal structure of the quaternary ammonium Rieske monooxygenase CntA in complex with inhibitor MMV12 (MMV020670) 2020-06-19 2020-11-18 Quareshy, M.,Shanmugam, M.,Townsend, E.,Jameson, E.,Bugg, T.D.H.,Cameron, A.D.,Chen, Y. Structural basis of carnitine monooxygenase CntA substrate specificity, inhibition, and intersubunit electron transfer. J.Biol.Chem. 2020 296 100038 100038 6ZJC 33162212 Crystal structure of Equus ferus caballus glutathione transferase A3-3 in complex with glutathione and triethyltin 2020-06-28 2020-11-18 Skerlova, J.,Ismail, A.,Lindstrom, H.,Sjodin, B.,Mannervik, B.,Stenmark, P. Structural and functional analysis of the inhibition of equine glutathione transferase A3-3 by organotin endocrine disrupting pollutants. Environ Pollut 2021 268 115960 115960 6SEQ 33188023 Lemur tyrosine kinase 3 (LMTK3) 2019-07-30 2020-11-25 Ditsiou, A.,Cilibrasi, C.,Simigdala, N.,Papakyriakou, A.,Milton-Harris, L.,Vella, V.,Nettleship, J.E.,Lo, J.H.,Soni, S.,Smbatyan, G.,Ntavelou, P.,Gagliano, T.,Iachini, M.C.,Khurshid, S.,Simon, T.,Zhou, L.,Hassell-Hart, S.,Carter, P.,Pearl, L.H.,Owen, R.L.,Owens, R.J.,Roe, S.M.,Chayen, N.E.,Lenz, H.J.,Spencer, J.,Prodromou, C.,Klinakis, A.,Stebbing, J.,Giamas, G. The structure-function relationship of oncogenic LMTK3. Sci Adv 2020 6 0 0 6THA 33536238 Crystal structure of human sugar transporter GLUT1 (SLC2A1) in the inward conformation 2019-11-19 2020-11-25 Custodio, T.F.,Paulsen, P.A.,Frain, K.M.,Pedersen, B.P. Structural comparison of GLUT1 to GLUT3 reveal transport regulation mechanism in sugar porter family. Life Sci Alliance 2021 4 0 0 6TUH The PH domain of Bruton's tyrosine kinase mutant R28C 2020-01-07 2020-11-25 Brear, P.,Fischer, G.,May, M.,Pantelejevs, T.,Mathieu, R.,Rossmann, M.,Wagstaff, J.,Blaszczyk, B.,Hyvonen, M. Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C To Be Published 0 0 0 0 6XWF 33708392 Crystal structure of an NCoR1BBD2-BCL6BTB chimera 2020-01-23 2020-12-02 Zacharchenko, T.,Wright, S. Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone. Iucrj 2021 8 154 160 6XXS 33708392 Crystal structure of an NCoR1BBD2-BCL6BTB chimera in complex with the NcoR1 BBD1 corepressor peptide. 2020-01-28 2020-12-02 Zacharchenko, T.,Wright, S. Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone. Iucrj 2021 8 154 160 6Y17 33708392 Crystal structure of an NCoR1BBD2-BCL6BTB chimera in complex with nebulinSH3-NCoR1BBD1 2020-02-11 2020-12-02 Zacharchenko, T.,Wright, S. Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone. Iucrj 2021 8 154 160 6YP9 33483497 Rabbit muscle actin in complex with ADF-H and ATP-ATTO-488 2020-04-15 2020-12-09 Colombo, J.,Antkowiak, A.,Kogan, K.,Kotila, T.,Elliott, J.,Guillotin, A.,Lappalainen, P.,Michelot, A. A functional family of fluorescent nucleotide analogues to investigate actin dynamics and energetics. Nat Commun 2021 12 548 548 7AFV 33253560 Crystal structure of tetrameric beta-2-microglobulin deltaN6 S52C stabilized by a covalent ligand 2020-09-20 2020-12-09 Cawood, E.E.,Guthertz, N.,Ebo, J.S.,Karamanos, T.K.,Radford, S.E.,Wilson, A.J. Modulation of Amyloidogenic Protein Self-Assembly Using Tethered Small Molecules. J.Am.Chem.Soc. 2020 142 20845 20854 6TLQ 33536342 ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand Glenmark 2019-12-03 2020-12-16 de Vries, R.M.J.M.,Meijer, F.A.,Doveston, R.G.,Leijten-van de Gevel, I.A.,Brunsveld, L. Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA 2021 118 0 0 6TLT 33536342 ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand Glenmark 2019-12-03 2020-12-16 de Vries, R.M.J.M.,Meijer, F.A.,Doveston, R.G.,Leijten-van de Gevel, I.A.,Brunsveld, L. Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA 2021 118 0 0 7A4U 33295873 Crystal structure of lid-truncated apo BiP in an oligomeric state 2020-08-20 2020-12-16 Preissler, S.,Rato, C.,Yan, Y.,Perera, L.A.,Czako, A.,Ron, D. Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes. Elife 2020 9 0 0 7A4V 33295873 Crystal structure of lid-truncated ADP-bound BiP in an oligomeric state 2020-08-20 2020-12-16 Preissler, S.,Rato, C.,Yan, Y.,Perera, L.A.,Czako, A.,Ron, D. Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes. Elife 2020 9 0 0 6Z21 33257320 Crystal structure of deacylation mutant KPC-2 (E166Q) 2020-05-14 2020-12-23 Tooke, C.L.,Hinchliffe, P.,Bonomo, R.A.,Schofield, C.J.,Mulholland, A.J.,Spencer, J. Natural variants modify Klebsiella pneumoniae carbapenemase (KPC) acyl-enzyme conformational dynamics to extend antibiotic resistance. J.Biol.Chem. 2020 296 100126 100126 6ZLR 33381049 Soaking competent crystal form of the SARS-CoV-2 Receptor Binding Domain (RBD):CR3022 complex. 2020-07-01 2020-12-23 Nichols, C.,Ng, J.,Keshu, A.,Fraternali, F.,De Nicola, G.F. A New Crystal Form of the SARS-CoV-2 Receptor Binding Domain: CR3022 Complex-An Ideal Target for In-Crystal Fragment Screening of the ACE2 Binding Site Surface. Front Pharmacol 2020 11 615211 615211 7B6N Crystal structure of MurE from E.coli in complex with Z757284952 2020-12-07 2020-12-23 Koekemoer, L.,Steindel, M.,Fairhead, M.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F.,Krojer, T. Crystal structure of MurE from E.coli To Be Published 0 0 0 0 6Z06 33349334 Crystal structure of Puumala virus Gc in complex with Fab 4G2 2020-05-07 2020-12-30 Rissanen, I.,Stass, R.,Krumm, S.A.,Seow, J.,Hulswit, R.J.,Paesen, G.C.,Hepojoki, J.,Vapalahti, O.,Lundkvist, A.,Reynard, O.,Volchkov, V.,Doores, K.J.,Huiskonen, J.T.,Bowden, T.A. Molecular rationale for antibody-mediated targeting of the hantavirus fusion glycoprotein. Elife 2020 9 0 0 5S8Q XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with FMO3D000185a (space group P212121) 2020-12-17 2021-01-13 Krojer, T.,Talon, R.,Fairhead, M.,Szykowska, A.,Burgess-Brown, N.A.,Brennan, P.E.,Arrowsmith, C.H.,Edwards, A.M.,Bountra, C.,von Delft, F. 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Structural and Evolutionary Analyses of PR-4 SUGARWINs Points to a Different Pattern of Protein Function Frontiers in Plant Science 2021 12 1884 0 6ZFZ 34822784 Structure of M1-StaR-T4L in complex with 77-LH-28-1 at 2.17A 2020-06-18 2021-10-06 Brown, A.J.H.,Bradley, S.J.,Marshall, F.H.,Brown, G.A.,Bennett, K.A.,Brown, J.,Cansfield, J.E.,Cross, D.M.,de Graaf, C.,Hudson, B.D.,Dwomoh, L.,Dias, J.M.,Errey, J.C.,Hurrell, E.,Liptrot, J.,Mattedi, G.,Molloy, C.,Nathan, P.J.,Okrasa, K.,Osborne, G.,Patel, J.C.,Pickworth, M.,Robertson, N.,Shahabi, S.,Bundgaard, C.,Phillips, K.,Broad, L.M.,Goonawardena, A.V.,Morairty, S.R.,Browning, M.,Perini, F.,Dawson, G.R.,Deakin, J.F.W.,Smith, R.T.,Sexton, P.M.,Warneck, J.,Vinson, M.,Tasker, T.,Tehan, B.G.,Teobald, B.,Christopoulos, A.,Langmead, C.J.,Jazayeri, A.,Cooke, R.M.,Rucktooa, P.,Congreve, M.S.,Weir, M.,Tobin, A.B. From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease. Cell 2021 184 5886 0 6ZG9 34822784 Structure of M1-StaR-T4L in complex with GSK1034702 at 2.5A 2020-06-18 2021-10-06 Brown, A.J.H.,Bradley, S.J.,Marshall, F.H.,Brown, G.A.,Bennett, K.A.,Brown, J.,Cansfield, J.E.,Cross, D.M.,de Graaf, C.,Hudson, B.D.,Dwomoh, L.,Dias, J.M.,Errey, J.C.,Hurrell, E.,Liptrot, J.,Mattedi, G.,Molloy, C.,Nathan, P.J.,Okrasa, K.,Osborne, G.,Patel, J.C.,Pickworth, M.,Robertson, N.,Shahabi, S.,Bundgaard, C.,Phillips, K.,Broad, L.M.,Goonawardena, A.V.,Morairty, S.R.,Browning, M.,Perini, F.,Dawson, G.R.,Deakin, J.F.W.,Smith, R.T.,Sexton, P.M.,Warneck, J.,Vinson, M.,Tasker, T.,Tehan, B.G.,Teobald, B.,Christopoulos, A.,Langmead, C.J.,Jazayeri, A.,Cooke, R.M.,Rucktooa, P.,Congreve, M.S.,Weir, M.,Tobin, A.B. From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease. Cell 2021 184 5886 0 7A8Y 35980136 X-ray crystal structure of Aspartate alpha-decarboxylase in complex with D-Serine 2020-08-31 2021-10-06 Raskar, T.,Niebling, S.,Devos, J.M.,Yorke, B.A.,Hartlein, M.,Huse, N.,Forsyth, V.T.,Seydel, T.,Pearson, A.R. Structure and diffusive dynamics of aspartate alpha-decarboxylase (ADC) liganded with D-serine in aqueous solution. Phys Chem Chem Phys 2022 0 0 0 7A8Y 35980136 X-ray crystal structure of Aspartate alpha-decarboxylase in complex with D-Serine 2020-08-31 2021-10-06 Raskar, T.,Niebling, S.,Devos, J.M.,Yorke, B.A.,Hartlein, M.,Huse, N.,Forsyth, V.T.,Seydel, T.,Pearson, A.R. Structure and diffusive dynamics of aspartate alpha-decarboxylase (ADC) liganded with D-serine in aqueous solution. Phys Chem Chem Phys 2022 0 0 0 7ACP Serial synchrotron structure of dehaloperoxidase B 2020-09-11 2021-10-06 Moreno Chicano, T.,Carey, L.M.,Ebrahim, A.E.,Axford, D.A.,Beale, J.H.,Sherrell, D.A.,Sugimoto, H.,Tono, K.,Owada, S.,Worrall, J.W.,Strange, R.W.,Owen, R.L.,Hough, M.A. SFX structure of dehaloperoxidase B in the ferric form to be published 0 0 0 0 6TBT 34774129 Crystal structure of the BCL6 BTB domain in complex with an Apt48 peptide 2019-11-04 2021-10-13 Zacharchenko, T.,Kalverda, A.P.,Wright, S.C. Structural basis of Apt48 inhibition of the BCL6 BTB domain. Structure 2021 0 0 0 7E8Z 34762429 Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with SS81 2021-03-03 2021-10-13 Shishodia, S.,Demetriades, M.,Zhang, D.,Tam, N.Y.,Maheswaran, P.,Clunie-O'Connor, C.,Tumber, A.,Leung, I.K.H.,Ng, Y.M.,Leissing, T.M.,El-Sagheer, A.H.,Salah, E.,Brown, T.,Aik, W.S.,McDonough, M.A.,Schofield, C.J. Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem. 2021 64 16609 16625 7E8Z 34762429 Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with SS81 2021-03-03 2021-10-13 Shishodia, S.,Demetriades, M.,Zhang, D.,Tam, N.Y.,Maheswaran, P.,Clunie-O'Connor, C.,Tumber, A.,Leung, I.K.H.,Ng, Y.M.,Leissing, T.M.,El-Sagheer, A.H.,Salah, E.,Brown, T.,Aik, W.S.,McDonough, M.A.,Schofield, C.J. Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem. 2021 64 16609 16625 7NRO 34762429 Crystal structure of AlkB in complex with manganese and N-(4-((6-((carboxymethyl)carbamoyl)-5-hydroxypyridin-2-yl)amino)phenyl)-N-oxohydroxylammonium 2021-03-04 2021-10-13 Shishodia, S.,Demetriades, M.,Zhang, D.,Tam, N.Y.,Maheswaran, P.,Clunie-O'Connor, C.,Tumber, A.,Leung, I.K.H.,Ng, Y.M.,Leissing, T.M.,El-Sagheer, A.H.,Salah, E.,Brown, T.,Aik, W.S.,McDonough, M.A.,Schofield, C.J. Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors. J.Med.Chem. 2021 64 16609 16625 7O0O 34637298 Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem 2021-03-26 2021-10-13 Twidale, R.M.,Hinchliffe, P.,Spencer, J.,Mulholland, A.J. Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-beta-Lactamase in the Imine Form. J.Chem.Inf.Model. 2021 61 5988 5999 7AMC SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 2020-10-08 2021-10-20 Schiedel, M.,McArdle, D.J.B.,McDonough, M.A.,Conway, S.J. SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726 To Be Published 0 0 0 0 7AMC SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 2020-10-08 2021-10-20 Schiedel, M.,McArdle, D.J.B.,McDonough, M.A.,Conway, S.J. SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726 To Be Published 0 0 0 0 7P1B 34724608 Apo structure of KDNase from Aspergillus Terrerus 2021-07-01 2021-10-20 Nejatie, A.,Steves, E.,Gauthier, N.,Baker, J.,Nesbitt, J.,McMahon, S.A.,Oehler, V.,Thornton, N.J.,Noyovitz, B.,Khazaei, K.,Byers, B.W.,Zandberg, W.F.,Gloster, T.M.,Moore, M.M.,Bennet, A.J. Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens. Acs Chem.Biol. 2021 16 2632 2640 7P1V 34724608 Apo structure of KDNase from Trichophyton Rubrum 2021-07-02 2021-10-20 Nejatie, A.,Steves, E.,Gauthier, N.,Baker, J.,Nesbitt, J.,McMahon, S.A.,Oehler, V.,Thornton, N.J.,Noyovitz, B.,Khazaei, K.,Byers, B.W.,Zandberg, W.F.,Gloster, T.M.,Moore, M.M.,Bennet, A.J. Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens. Acs Chem.Biol. 2021 16 2632 2640 7APZ CLIP peptide bound to chicken MHC class II molecule (BL-2) from B2 haplotype with a decamer mode of binding 2020-10-20 2021-11-03 Halabi, S.,Kaufman, J. CLIP peptide bound to chicken MHC class II molecule (BL-2) from B2 haplotype with a decamer mode of binding To Be Published 0 0 0 0 7NL4 34487790 OsNIP2;1 silicon transporter from rice 2021-02-22 2021-11-03 van den Berg, B.,Pedebos, C.,Bolla, J.R.,Robinson, C.V.,Basle, A.,Khalid, S. Structural Basis for Silicic Acid Uptake by Higher Plants. J.Mol.Biol. 2021 433 167226 167226 7OG2 Crystal structure of Pseudoalteromonas luteoviolacea L-amino acid oxidase 2021-05-06 2021-11-10 Savino, S.,Meijer, J.D.,Rozeboom, H.J.,van Beek, H.L.,Fraaije, M.W. Kinetic and Structural Properties of a Robust Bacterial L-Amino Acid Oxidase Catalysts 2021 0 0 0 7B12 34228444 HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid 2020-11-23 2021-12-01 Klein, M.,Busch, M.,Friese-Hamim, M.,Crosignani, S.,Fuchss, T.,Musil, D.,Rohdich, F.,Sanderson, M.P.,Seenisamy, J.,Walter-Bausch, G.,Zanelli, U.,Hewitt, P.,Esdar, C.,Schadt, O. Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i). J.Med.Chem. 2021 64 10230 10245 7NIZ 34745529 Human 14-3-3 sigma in complex with human Estrogen Receptor alpha peptide and ligands Fusicoccin-A and WR-1065 2021-02-14 2021-12-01 Falcicchio, M.,Ward, J.A.,Chothia, S.Y.,Basran, J.,Mohindra, A.,Macip, S.,Roversi, P.,Doveston, R.G. Cooperative stabilisation of 14-3-3 sigma protein-protein interactions via covalent protein modification. Chem Sci 2021 12 12985 12992 7OUB 34758357 High resolution structure of Alpha-1-acid glycoprotein bound to potent anti-tumour compound UCN-01 2021-06-11 2021-12-01 Landin, E.J.B.,Williams, C.,Ryan, S.A.,Bochel, A.,Akter, N.,Redfield, C.,Sessions, R.B.,Dedi, N.,Taylor, R.J.,Crump, M.P. The structural basis for high affinity binding of alpha 1-acid glycoprotein to the potent antitumor compound UCN-01. J.Biol.Chem. 2021 297 101392 101392 7P9K 34657954 BrxU, GmrSD-family Type IV restriction enzyme 2021-07-27 2021-12-08 Picton, D.M.,Luyten, Y.A.,Morgan, R.D.,Nelson, A.,Smith, D.L.,Dryden, D.T.F.,Hinton, J.C.D.,Blower, T.R. The phage defence island of a multidrug resistant plasmid uses both BREX and type IV restriction for complementary protection from viruses. Nucleic Acids Res. 2021 49 11257 11273 7PGL 34887403 HHIP-N, the N-terminal domain of the Hedgehog-Interacting Protein (HHIP), apo-form 2021-08-14 2021-12-15 Griffiths, S.C.,Schwab, R.A.,El Omari, K.,Bishop, B.,Iverson, E.J.,Malinauskas, T.,Dubey, R.,Qian, M.,Covey, D.F.,Gilbert, R.J.C.,Rohatgi, R.,Siebold, C. Hedgehog-Interacting Protein is a multimodal antagonist of Hedgehog signalling. Nat Commun 2021 12 7171 7171 6ZIF The structure of a cytosolic copper storage protein from Methylocystis sp. Strain Rockwell (ATCC 49242) 2020-06-25 2022-01-12 Lee, J.,Basle, A.,Dennison, C. The importance of sites at the entrance of a copper storage protein for Cu(I) binding and removal To Be Published 0 0 0 0 7B3R 35486701 OXA-10 beta-lactamase with S64Dha modification and lysinoalanine crosslink 2020-12-01 2022-01-12 Lang, P.A.,Raj, R.,Tumber, A.,Lohans, C.T.,Rabe, P.,Robinson, C.V.,Brem, J.,Schofield, C.J. Studies on enmetazobactam clarify mechanisms of widely used beta-lactamase inhibitors. 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Curr Res Struct Biol 2022 4 21 28 7SUG 34967623 Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 09 2021-11-17 2022-01-12 Keylor, M.H.,Gulati, A.,Kattar, S.D.,Johnson, R.E.,Chau, R.W.,Margrey, K.A.,Ardolino, M.J.,Zarate, C.,Poremba, K.E.,Simov, V.,Morriello, G.J.,Acton, J.J.,Pio, B.,Yan, X.,Palte, R.L.,McMinn, S.E.,Nogle, L.,Lesburg, C.A.,Adpressa, D.,Lin, S.,Neelamkavil, S.,Liu, P.,Su, J.,Hegde, L.G.,Woodhouse, J.D.,Faltus, R.,Xiong, T.,Ciaccio, P.J.,Piesvaux, J.,Otte, K.M.,Wood, H.B.,Kennedy, M.E.,Bennett, D.J.,DiMauro, E.F.,Fell, M.J.,Fuller, P.H. Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors. J.Med.Chem. 2022 65 838 856 7QDT 34871063 Crystal structure of a mutant (P393GX) Thyroid Receptor Alpha ligand binding domain designed to model dominant negative human mutations. 2021-11-30 2022-01-26 Romartinez-Alonso, B.,Agostini, M.,Jones, H.,McLellan, J.,Sood, D.E.,Tomkinson, N.,Marelli, F.,Gentile, I.,Visser, W.E.,Schoenmakers, E.,Fairall, L.,Privalsky, M.,Moran, C.,Persani, L.,Chatterjee, K.,Schwabe, J.W.R. Structure-Guided Approach to Relieving Transcriptional Repression in Resistance to Thyroid Hormone alpha. Mol.Cell.Biol. 2022 42 0 0 7DYT 37527664 Human JMJD5 in complex with MN and 5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid. 2021-01-23 2022-02-02 Brewitz, L.,Nakashima, Y.,Piasecka, S.K.,Salah, E.,Fletcher, S.C.,Tumber, A.,Corner, T.P.,Kennedy, T.J.,Fiorini, G.,Thalhammer, A.,Christensen, K.E.,Coleman, M.L.,Schofield, C.J. 5-Substituted Pyridine-2,4-dicarboxylate Derivatives Have Potential for Selective Inhibition of Human Jumonji-C Domain-Containing Protein 5. 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J.Med.Chem. 2022 65 2297 2312 7Q20 34936658 Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) in complex with blood group A trisaccharide 2021-10-22 2022-02-02 Wu, H.,Crost, E.H.,Owen, C.D.,van Bakel, W.,Martinez Gascuena, A.,Latousakis, D.,Hicks, T.,Walpole, S.,Urbanowicz, P.A.,Ndeh, D.,Monaco, S.,Sanchez Salom, L.,Griffiths, R.,Reynolds, R.S.,Colvile, A.,Spencer, D.I.R.,Walsh, M.,Angulo, J.,Juge, N. The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract. Plos Biol. 2021 19 0 0 7Q4R 35164081 Crystal structure of human HSP72-NBD in complex with fragment 1 2021-11-02 2022-02-02 O'Connor, S.,Le Bihan, Y.V.,Westwood, I.M.,Liu, M.,Mak, O.W.,Zazeri, G.,Povinelli, A.P.R.,Jones, A.M.,van Montfort, R.,Reynisson, J.,Collins, I. Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70. Molecules 2022 27 0 0 7NZN 35081714 Structure of RET kinase domain bound to inhibitor JB-48 2021-03-24 2022-02-09 Zhang, L.,Moccia, M.,Briggs, D.C.,Bharate, J.B.,Lakkaniga, N.R.,Knowles, P.,Yan, W.,Tran, P.,Kharbanda, A.,Wang, X.,Leung, Y.K.,Frett, B.,Santoro, M.,McDonald, N.Q.,Carlomagno, F.,Li, H.Y. Discovery of N-Trisubstituted Pyrimidine Derivatives as Type I RET and RET Gatekeeper Mutant Inhibitors with a Novel Kinase Binding Pose. J.Med.Chem. 2022 65 1536 1551 7Q27 35113565 Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011 2021-10-23 2022-02-16 Arendse, L.B.,Cozier, G.E.,Eyermann, C.J.,Basarab, G.S.,Schwager, S.L.,Chibale, K.,Acharya, K.R.,Sturrock, E.D. Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J.Med.Chem. 2022 65 3371 3387 7B8W Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470 2020-12-13 2022-03-02 Lee, H.,Yosaatmadja, Y.,Burgess-Brown, N.A.,von Delft, F.,Arrowsmith, C.H.,Edwards, A.,Bountra, C.,Elkins, J.M. Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470 To Be Published 0 0 0 0 7BHJ Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa in complex with DDD00084774 2021-01-11 2022-03-02 Moynie, L.,Naismith, J.H.,Robinson, D.A. Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA)from Pseudomonas aeruginosa in complex with DDD00084774 To Be Published 0 0 0 0 7BIS Crystal structure of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA)from Pseudomonas aeruginosa in complex with DDD00082063 2021-01-13 2022-03-02 Naismith, J.H.,Moynie, L.,Robinson, D.A. 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Notum Inhibitor To Be Published 0 0 0 0 7NFA The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer 2021-02-05 2022-03-02 Tang, J.,Zhang, C.,Dalby, P.,Kozielski, F. The structure of the humanised A33 Fab C226S variant, an immunotherapy candidate for colorectal cancer To Be Published 0 0 0 0 7OM4 35232398 Nanobody EgB4 bound to the full extracellular EGFR-EGF complex 2021-05-21 2022-03-02 Zeronian, M.R.,Doulkeridou, S.,van Bergen En Henegouwen, P.M.P.,Janssen, B.J.C. Structural insights into the non-inhibitory mechanism of the anti-EGFR EgB4 nanobody. Bmc Mol Cell Biol 2022 23 12 12 7OM5 35232398 Anti-EGFR nanobody EgB4 2021-05-21 2022-03-02 Zeronian, M.R.,Doulkeridou, S.,van Bergen En Henegouwen, P.M.P.,Janssen, B.J.C. Structural insights into the non-inhibitory mechanism of the anti-EGFR EgB4 nanobody. 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Nat Commun 2022 13 970 970 7ACZ 35217634 RdeltaD2 H/L (LMW SLP/HMW SLP) complex from C. difficile SlpA (R20291 strain) 2020-09-11 2022-03-09 Lanzoni-Mangutchi, P.,Banerji, O.,Wilson, J.,Barwinska-Sendra, A.,Kirk, J.A.,Vaz, F.,O'Beirne, S.,Basle, A.,El Omari, K.,Wagner, A.,Fairweather, N.F.,Douce, G.R.,Bullough, P.A.,Fagan, R.P.,Salgado, P.S. Structure and assembly of the S-layer in C. difficile. Nat Commun 2022 13 970 970 7PUL 35241669 Crystal structure of Endoglycosidase E GH20 domain from Enterococcus faecalis 2021-09-30 2022-03-16 Garcia-Alija, M.,Du, J.J.,Ordonez, I.,Diz-Vallenilla, A.,Moraleda-Montoya, A.,Sultana, N.,Huynh, C.G.,Li, C.,Donahue, T.C.,Wang, L.X.,Trastoy, B.,Sundberg, E.J.,Guerin, M.E. Mechanism of cooperative N-glycan processing by the multi-modular endoglycosidase EndoE. Nat Commun 2022 13 1137 1137 7Q1W 34936658 Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) E411A in complex with blood group A (BgA II) tetrasaccharide 2021-10-21 2022-03-16 Wu, H.,Crost, E.H.,Owen, C.D.,van Bakel, W.,Martinez Gascuena, A.,Latousakis, D.,Hicks, T.,Walpole, S.,Urbanowicz, P.A.,Ndeh, D.,Monaco, S.,Sanchez Salom, L.,Griffiths, R.,Reynolds, R.S.,Colvile, A.,Spencer, D.I.R.,Walsh, M.,Angulo, J.,Juge, N. The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract. Plos Biol. 2021 19 0 0 7WKV 35333330 Crystal structure of human ALKBH5 in complex with 2-oxoglutarate (2OG) and m6A-containing ssRNA 2022-01-11 2022-03-30 Kaur, S.,Tam, N.Y.,McDonough, M.A.,Schofield, C.J.,Aik, W.S. Mechanisms of substrate recognition and N6-methyladenosine demethylation revealed by crystal structures of ALKBH5-RNA complexes. 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Nat Commun 2022 13 2398 2398 7ALE Crystal structure of human PAICS in complex with inhibitor 69 2020-10-06 2022-04-20 Marttila, P.,Skerlova, J.,Unterlass, J.,Jemth, A.-S.,Henriksson, M.,Wakchaure, P.,Grube, M.,Warpman Berglund, U.,Homan, E.,Stenmark, P.,Helleday, T. Cellular and biochemical validation of a potent PAICS inhibitor To Be Published 0 0 0 0 7O61 Crystal structure of the C-terminal PASTA domains of Staphylococcus aureus PBP1 2021-04-09 2022-04-20 Rao, V.A.,Lewis, R.J. Crystal structure of the C-terminal PASTA domains of Staphylococcus aureus PBP1 To Be Published 0 0 0 0 7OB7 35405098 CPR-C4 - novel protease from the Candidate Phyla Radiation (CPR) 2021-04-21 2022-04-27 Cornish, K.A.S.,Lange, J.,Aevarsson, A.,Pohl, E. CPR-C4 is a highly conserved novel protease from the Candidate Phyla Radiation with remote structural homology to human vasohibins. J.Biol.Chem. 2022 298 101919 101919 7PB4 35420891 Cenp-HIK 3-protein complex 2021-07-30 2022-04-27 Yatskevich, S.,Muir, K.W.,Bellini, D.,Zhang, Z.,Yang, J.,Tischer, T.,Predin, M.,Dendooven, T.,McLaughlin, S.H.,Barford, D. Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome. Science 2022 376 844 852 7PB8 35420891 Crystal structure of the CENP-OPQUR complex 2021-07-31 2022-04-27 Yatskevich, S.,Muir, K.W.,Bellini, D.,Zhang, Z.,Yang, J.,Tischer, T.,Predin, M.,Dendooven, T.,McLaughlin, S.H.,Barford, D. Structure of the human inner kinetochore bound to a centromeric CENP-A nucleosome. Science 2022 376 844 852 7YXH 35410347 Drosophila melanogaster JMJD7 (dmJMJD7) in complex with Mn and succinate 2022-02-16 2022-04-27 Chowdhury, R.,Abboud, M.I.,Wiley, J.,Tumber, A.,Markolovic, S.,Schofield, C.J. Conservation of the unusual dimeric JmjC fold of JMJD7 from Drosophila melanogaster to humans. 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Acta Crystallogr D Struct Biol 2022 78 752 769 7QT6 35647922 Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 2022-01-14 2022-05-04 Gildea, R.J.,Beilsten-Edmands, J.,Axford, D.,Horrell, S.,Aller, P.,Sandy, J.,Sanchez-Weatherby, J.,Owen, C.D.,Lukacik, P.,Strain-Damerell, C.,Owen, R.L.,Walsh, M.A.,Winter, G. xia2.multiplex: a multi-crystal data-analysis pipeline. Acta Crystallogr D Struct Biol 2022 78 752 769 7QT7 35647922 Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520 2022-01-14 2022-05-04 Gildea, R.J.,Beilsten-Edmands, J.,Axford, D.,Horrell, S.,Aller, P.,Sandy, J.,Sanchez-Weatherby, J.,Owen, C.D.,Lukacik, P.,Strain-Damerell, C.,Owen, R.L.,Walsh, M.A.,Winter, G. xia2.multiplex: a multi-crystal data-analysis pipeline. 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Nat Commun 2023 14 8072 8072 7ZBG 35660158 Human Topoisomerase II Beta ATPase ADP 2022-03-23 2022-05-25 Ling, E.M.,Basle, A.,Cowell, I.G.,van den Berg, B.,Blower, T.R.,Austin, C.A. A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193. Structure 2022 30 1129 0 7A4Q 37904048 The Crystal structure of RO4613269 bound to CK2alpha 2020-08-20 2022-06-08 Reinecke, M.,Brear, P.,Vornholz, L.,Berger, B.T.,Seefried, F.,Wilhelm, S.,Samaras, P.,Gyenis, L.,Litchfield, D.W.,Medard, G.,Muller, S.,Ruland, J.,Hyvonen, M.,Wilhelm, M.,Kuster, B. Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol. 2023 0 0 0 7OOK Bacteriophage PRD1 Major Capsid Protein P3 in complex with CPZ 2021-05-27 2022-06-08 Duyvesteyn, H.M.E.,Santos-Perez, I.,Peccati, F.,Martinez-Castillo, A.,Walter, T.S.,Reguera, D.,Goni, F.M.,Jimenez-Oses, G.,Oksanen, H.M.,Stuart, D.I.,Abrescia, N.G.A. 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Blood Cancer J 2022 12 64 64 7P0I 35245037 Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13 2021-06-29 2022-06-15 Cansfield, A.D.,Ator, M.A.,Banerjee, J.,Bestwick, M.,Bortolato, A.,Brown, G.A.,Brown, J.,Butkovic, K.,Cansfield, J.E.,Christopher, J.A.,Congreve, M.,Cseke, G.,Deflorian, F.,Dugan, B.,Hunjadi, M.P.,Hutinec, A.,Inturi, T.K.,Landek, G.,Mason, J.,O'Brien, A.,Ott, G.R.,Rupcic, R.,Saxty, G.,Southall, S.M.,Zadravec, R.,Watson, S.P. Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes. Acs Chem Neurosci 2022 13 751 765 7ZI0 35658032 Structure of human Smoothened in complex with cholesterol and SAG 2022-04-07 2022-06-15 Kinnebrew, M.,Woolley, R.E.,Ansell, T.B.,Byrne, E.F.X.,Frigui, S.,Luchetti, G.,Sircar, R.,Nachtergaele, S.,Mydock-McGrane, L.,Krishnan, K.,Newstead, S.,Sansom, M.S.P.,Covey, D.F.,Siebold, C.,Rohatgi, R. 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Nat Commun 2022 13 4036 4036 7OUU Crystal structure of human filamin C domains 14-15 2021-06-13 2022-06-22 Mlynek, G.,Djinovic-Carugo, K. Analysis and prediction of pathogenic missense variants in human filamin C To Be Published 0 0 0 0 7ZGE 34116143 BrxA, BREX phage defence protein 2022-04-03 2022-06-22 Usher, B.,Birkholz, N.,Beck, I.N.,Fagerlund, R.D.,Jackson, S.A.,Fineran, P.C.,Blower, T.R. Crystal structure of the anti-CRISPR repressor Aca2. J.Struct.Biol. 2021 213 107752 107752 7PLN Structure of the APCbeta domain of Plasmodium vivax perforin-like protein 1 2021-08-31 2022-06-29 Williams, S.I.,Yu, X.,Ni, T.,Gilbert, R.J.,Stansfeld, P.J. Structural, Functional and Computational Studies of Membrane Recognition by Plasmodium Perforin-Like Proteins 1 and 2 J.Mol.Biol. 2022 434 167642 0 7YWM 35712348 Crystal structure of Mycobacterium abcessus Phosphopantetheine adenylyltransferase in complex with ATP 2022-02-14 2022-06-29 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 7YY3 35712348 Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7 2022-02-17 2022-06-29 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 7YY4 35712348 Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 8 2022-02-17 2022-06-29 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 7YY5 35712348 Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 9 2022-02-17 2022-06-29 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. 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Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 7YY9 35712348 Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 13 2022-02-17 2022-06-29 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 7F9V Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Halofuginone 2021-07-04 2022-07-06 Malhotra, N.,Manickam, Y.,Sharma, A. TgPRS with double inhibitors To Be Published 0 0 0 0 7Q3T 35816554 Crystal structure of the OmpK36 D insertion chimera from Klebsiella pneumonia 2021-10-28 2022-07-06 David, S.,Wong, J.L.C.,Sanchez-Garrido, J.,Kwong, H.S.,Low, W.W.,Morecchiato, F.,Giani, T.,Rossolini, G.M.,Brett, S.J.,Clements, A.,Beis, K.,Aanensen, D.M.,Frankel, G. Widespread emergence of OmpK36 loop 3 insertions among multidrug-resistant clones of Klebsiella pneumoniae. Plos Pathog. 2022 18 0 0 7YXZ 35712348 Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Coenzyme A 2022-02-17 2022-07-06 Thomas, S.E.,McCarthy, W.J.,El Bakali, J.,Brown, K.P.,Kim, S.Y.,Blaszczyk, M.,Mendes, V.,Abell, C.,Floto, R.A.,Coyne, A.G.,Blundell, T.L. Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci 2022 9 880432 880432 8A5L 35893676 TRIM7 PRYSPRY in complex with a 2BC peptide TIEALFQ 2022-06-15 2022-07-06 Luptak, J.,Mallery, D.L.,Jahun, A.S.,Albecka, A.,Clift, D.,Ather, O.,Slodkowicz, G.,Goodfellow, I.,James, L.C. TRIM7 Restricts Coxsackievirus and Norovirus Infection by Detecting the C-Terminal Glutamine Generated by 3C Protease Processing. Viruses 2022 14 0 0 7OXE Crystal structure of the KDEL receptor bound to HDEF peptide at pH 6.0 2021-06-22 2022-07-13 Newstead, S.,Parker, J.L. Crystal structure of the KDEL receptor bound to HDEF peptide at pH 6.0 To Be Published 0 0 0 0 7OXX CrabP2 mutant R30AK31A 2021-06-23 2022-07-13 Pastok, M.W.,Tomlinson, C.W.E.,Tatum, N.J.,Basle, A.,Noble, M.E.M.,Pohl, E.,Endicott, J.A. Structural requirements for the specific binding of CRABP2 to cyclin D3 To Be Published 0 0 0 0 7OYE Crystal structure of the KDEL receptor bound to HDEL peptide at pH 7.0 2021-06-24 2022-07-13 Newstead, S.,Braeuer, P. Crystal structure of the KDEL receptor bound to HDEL peptide at pH 7.0 To Be Published 0 0 0 0 7PJM 35970853 Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate 2021-08-24 2022-07-13 Reinbold, R.,Hvinden, I.C.,Rabe, P.,Herold, R.A.,Finch, A.,Wood, J.,Morgan, M.,Staudt, M.,Clifton, I.J.,Armstrong, F.A.,McCullagh, J.S.O.,Redmond, J.,Bardella, C.,Abboud, M.I.,Schofield, C.J. Resistance to the isocitrate dehydrogenase 1 mutant inhibitor ivosidenib can be overcome by alternative dimer-interface binding inhibitors. Nat Commun 2022 13 4785 4785 7QOA 35775318 Structure of CodB, a cytosine transporter in an outward-facing conformation 2021-12-23 2022-07-13 Hatton, C.E.,Brotherton, D.H.,Spencer, M.,Cameron, A.D. Structure of cytosine transport protein CodB provides insight into nucleobase-cation symporter 1 mechanism. Embo J. 2022 41 0 0 7QG6 35640974 Co-crystal structure of UPF3A-RRM-NOPS-L with UPF2-MIF4GIII 2021-12-07 2022-07-20 Bufton, J.C.,Powers, K.T.,Szeto, J.A.,Toelzer, C.,Berger, I.,Schaffitzel, C. Structures of nonsense-mediated mRNA decay factors UPF3B and UPF3A in complex with UPF2 reveal molecular basis for competitive binding and for neurodevelopmental disorder-causing mutation. Nucleic Acids Res. 2022 50 5934 5947 7ZUD 35738429 Crystal structure of HIV-1 capsid IP6-CPSF6 complex 2022-05-12 2022-07-27 Nicastro, G.,Lucci, M.,Oregioni, A.,Kelly, G.,Frenkiel, T.A.,Taylor, I.A. CP-MAS and Solution NMR Studies of Allosteric Communication in CA-assemblies of HIV-1. J.Mol.Biol. 2022 434 167691 167691 7NMC 35613051 Crystal structure of beta-2-microglobulin D76E 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 7NMO 35613051 Crystal structure of beta-2-microglobulin D76A 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 7NMY 35613051 Crystal structure of beta-2-microglobulin D76Y 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 7NN5 35613051 Crystal structure of beta-2-microglobulin D76K mutant 2021-02-24 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 7ZCN 35862453 Nitrite-bound MSOX movie series dataset 1 (0.8 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitrite (start) 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7ZCO 35862453 Nitrite-bound MSOX movie series dataset 8 (6.4 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitrite/NO intermediate 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7ZCP 35862453 Nitrite-bound MSOX movie series dataset 17 (13.6 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - nitric oxide (NO) intermediate 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7ZCQ 35862453 Nitrite-bound MSOX movie series dataset 25 (20 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - NO/water intermediate 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7ZCR 35862453 Nitrite-bound MSOX movie series dataset 38 (30.4 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - water ligand 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7ZCS 35862453 Nitrite-bound MSOX movie series dataset 65 (52 MGy) of the copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) - water ligand (final) 2022-03-28 2022-08-03 Rose, S.L.,Baba, S.,Okumura, H.,Antonyuk, S.V.,Sasaki, D.,Hedison, T.M.,Shanmugam, M.,Heyes, D.J.,Scrutton, N.S.,Kumasaka, T.,Tosha, T.,Eady, R.R.,Yamamoto, M.,Hasnain, S.S. Single crystal spectroscopy and multiple structures from one crystal (MSOX) define catalysis in copper nitrite reductases. Proc.Natl.Acad.Sci.USA 2022 119 0 0 7PA2 36149939 PARK7 with inhibitor 8RK64 2021-07-28 2022-08-10 Jia, Y.,Kim, R.Q.,Kooij, R.,Ovaa, H.,Sapmaz, A.,Geurink, P.P. Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput. J.Med.Chem. 2022 65 13288 13304 7YZX 36478677 ScpA from Streptococcus pyogenes, D783A mutant. 2022-02-21 2022-08-31 Kagawa, T.F.,Jain, M.,Cooney, J.C. X-ray diffraction data for the C5a-peptidase mutant with modified activity and specificity. Data Brief 2023 46 108778 108778 7ZK1 35977944 Crystal structure of cystinosin from Arabidopsis thaliana bound to sybody and nanobody 2022-04-12 2022-08-31 Lobel, M.,Salphati, S.P.,El Omari, K.,Wagner, A.,Tucker, S.J.,Parker, J.L.,Newstead, S. Structural basis for proton coupled cystine transport by cystinosin. Nat Commun 2022 13 4845 4845 7ZKW 35977944 Crystal structure of cystinosin from Arabidopsis thaliana in complex with Cystine and sybody 2022-04-13 2022-08-31 Lobel, M.,Salphati, S.P.,El Omari, K.,Wagner, A.,Tucker, S.J.,Parker, J.L.,Newstead, S. Structural basis for proton coupled cystine transport by cystinosin. Nat Commun 2022 13 4845 4845 7PHN LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria 2021-08-17 2022-09-07 Ryan, M.D.,Pallin, T.D.,Mullins, T.,Blench, T.,Fraser, I.,Dallow, J.,Ahmed, N.,Ellwood, C.,Gaines, S.,Flores, J.,Blackwell, Y.,Garcia, C.T.,Spence, G.,Reeve, A.,Panchal, T.,Dominguez-Fernandez, B.,Leonard, P.M.,Lamers, M.B.A.C.,Arduin, A.,Fotinou, C.,Gancia, E.,Clark, D.E.,Bush, E.,Betts, J.,Richards, C.,Rea-Davies, T.,Keefe, A.D.,Zhang, Y.,Soutter, H.T.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Habeshian, S.,Hunt, A.,Sigel, E.A.,Troast, D.M.,DeJonge, B.L.M. LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published 0 0 0 0 7PI1 Bacillus subtilis PabB 2021-08-19 2022-09-07 Rooms, L.D.,Race, P.R.,Devine, A.,Willis, C.L.,Back, C.R.,Burton, N.,Sudol, A. Crystal structure of Bacillus subtilis PabB, component 1. To be published 0 0 0 0 7PJ2 LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria 2021-08-23 2022-09-07 Ryan, M.D.,Pallin, T.D.,Mullins, T.,Blench, T.,Fraser, I.,Dallow, J.,Ahmed, N.,Ellwood, C.,Gaines, S.,Flores, J.,Blackwell, Y.,Garcia, C.T.,Spence, G.,Reeve, A.,Panchal, T.,Dominguez-Fernandez, B.,Leonard, P.M.,Lamers, M.B.A.C.,Arduin, A.,Fotinou, C.,Gancia, E.,Clark, D.E.,Bush, E.,Betts, J.,Richards, C.,Rea-Davies, T.,Keefe, A.D.,Zhang, Y.,Soutter, H.T.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Habeshian, S.,Hunt, A.,Sigel, E.A.,Troast, D.M.,DeJonge, B.L.M. LpxC Inhibitors With Fluoroproline As A Novel Zinc-Binding Group Can Serve As A Novel Class of Antibiotic With Activity Against Multidrug-Resistant Gram-Negative Bacteria To Be Published 0 0 0 0 7PJR 35536179 Notum_ARUK3000438 2021-08-24 2022-09-07 Willis, N.J.,Mahy, W.,Sipthorp, J.,Zhao, Y.,Woodward, H.L.,Atkinson, B.N.,Bayle, E.D.,Svensson, F.,Frew, S.,Jeganathan, F.,Monaghan, A.,Benvegnu, S.,Jolly, S.,Vecchia, L.,Ruza, R.R.,Kjaer, S.,Howell, S.,Snijders, A.P.,Bictash, M.,Salinas, P.C.,Vincent, J.P.,Jones, E.Y.,Whiting, P.,Fish, P.V. Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem. 2022 65 7212 7230 7VC3 36854028 Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L97 and L-proline at 1.97 A resolution 2021-09-01 2022-09-07 Yogavel, M.,Bougdour, A.,Mishra, S.,Malhotra, N.,Chhibber-Goel, J.,Bellini, V.,Harlos, K.,Laleu, B.,Hakimi, M.A.,Sharma, A. Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis. Plos Pathog. 2023 19 0 0 7VC5 Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and Febrifugine (FF) at 1.61 A resolution 2021-09-01 2022-09-07 Malhotra, N.,Manickam, Y.,Sharma, A. TgPRS with double inhibitors To Be Published 0 0 0 0 7Z6L 36216795 Crystal structure of PROTAC 5 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB 2022-03-12 2022-09-07 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 7ZNT 36329119 CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB 2022-04-22 2022-09-14 Hanzl, A.,Casement, R.,Imrichova, H.,Hughes, S.J.,Barone, E.,Testa, A.,Bauer, S.,Wright, J.,Brand, M.,Ciulli, A.,Winter, G.E. Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders. Nat.Chem.Biol. 2023 19 323 333 7PQI 36634346 Acinetobacter baumannii DNA gyrase B 23kDa ATPase subdomain complexed with novobiocin 2021-09-17 2022-09-28 Cotman, A.E.,Durcik, M.,Benedetto Tiz, D.,Fulgheri, F.,Secci, D.,Sterle, M.,Mozina, S.,Skok, Z.,Zidar, N.,Zega, A.,Ilas, J.,Peterlin Masic, L.,Tomasic, T.,Hughes, D.,Huseby, D.L.,Cao, S.,Garoff, L.,Berruga Fernandez, T.,Giachou, P.,Crone, L.,Simoff, I.,Svensson, R.,Birnir, B.,Korol, S.V.,Jin, Z.,Vicente, F.,Ramos, M.C.,de la Cruz, M.,Glinghammar, B.,Lenhammar, L.,Henderson, S.R.,Mundy, J.E.A.,Maxwell, A.,Stevenson, C.E.M.,Lawson, D.M.,Janssen, G.V.,Sterk, G.J.,Kikelj, D. Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa. J.Med.Chem. 2023 66 1380 1425 7QAQ 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E174A mutant 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7QAT 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E174L 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7QAU 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, D58N mutant 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7QAW 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, Y189F mutant 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7QAX 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E171Q mutant 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 7QAY 36518199 Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, Y55F mutant 2021-11-17 2022-09-28 Sutherland, E.,Harding, C.J.,Czekster, C.M. Active site remodelling of a cyclodipeptide synthase redefines substrate scope. Commun Chem 2022 5 101 101 8AOJ 36101934 Specific covalent inhibitor of ERK2 2022-08-08 2022-09-28 St Denis, J.D.,Chessari, G.,Cleasby, A.,Cons, B.D.,Cowan, S.,Dalton, S.E.,East, C.,Murray, C.W.,O'Reilly, M.,Peakman, T.,Rapti, M.,Stow, J.L. X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor. J.Med.Chem. 2022 65 12319 12333 7F9P Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor L95 and azetidine 2021-07-04 2022-10-05 Malhotra, N.,Manickam, Y.,Sharma, A. TgPRS with double inhibitors To Be Published 0 0 0 0 8A3G 36320580 X-ray crystal structure of a de novo designed antiparallel coiled-coil homotetramer with 4 heptad repeats, apCC-Tet* 2022-06-08 2022-10-05 Naudin, E.A.,Albanese, K.I.,Smith, A.J.,Mylemans, B.,Baker, E.G.,Weiner, O.D.,Andrews, D.M.,Tigue, N.,Savery, N.J.,Woolfson, D.N. From peptides to proteins: coiled-coil tetramers to single-chain 4-helix bundles. Chem Sci 2022 13 11330 11340 8B5V Crystal Structure of Trypanosoma Cruzi phosphomannosemutase 2022-09-24 2022-10-05 Robinson, D.A.,Ferguson, M.A.J. Crystal Structure of Trypanosoma Cruzi phosphomannosemutase To Be Published 0 0 0 0 7QE1 35799064 Crystal structure of apo SN243 2021-12-01 2022-10-12 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7QEA 35799064 Crystal structure of fluorescein-di-Beta-D-glucuronide bound to a mutant of SN243 (D415A) 2021-12-01 2022-10-12 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7QEF 35799064 Crystal structure of para-nitrophenyl-Beta-D-glucuronide bound to a mutant of SN243 (D415A) 2021-12-02 2022-10-12 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7QG4 35799064 Apo crystal structure of a mutant of SN243 (D415N) 2021-12-07 2022-10-12 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7ZVS 36385939 Crystal structure of the Schistosoma mansoni VKR2 kinase domain in an active-like state (ADP-bound) 2022-05-17 2022-10-12 Mathavan, I.,Liu, L.J.,Robinson, S.W.,El-Sakkary, N.,Elatico, A.J.J.,Gomez, D.,Nellas, R.,Owens, R.J.,Zuercher, W.,Navratilova, I.,Caffrey, C.R.,Beis, K. Identification of Inhibitors of the Schistosoma mansoni VKR2 Kinase Domain. Acs Med.Chem.Lett. 2022 13 1715 1722 7ZY8 36426237 Crystal structure of compound 2 bound to CK2alpha 2022-05-24 2022-10-12 Brear, P.,De Fusco, C.,Atkinson, E.L.,Iegre, J.,Francis-Newton, N.J.,Venkitaraman, A.R.,Hyvonen, M.,Spring, D.R. A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem 2022 13 1420 1426 7R3D 36002154 CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NADH, AND GLYCEROL (Absence of Nicotinamide ring) 2022-02-07 2022-10-19 Zavarise, A.,Sridhar, S.,Kiema, T.R.,Wierenga, R.K.,Widersten, M. Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics. Febs J. 2023 290 465 481 7R3D 36002154 CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NADH, AND GLYCEROL (Absence of Nicotinamide ring) 2022-02-07 2022-10-19 Zavarise, A.,Sridhar, S.,Kiema, T.R.,Wierenga, R.K.,Widersten, M. Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics. Febs J. 2023 290 465 481 7R5T 36002154 CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT F254I COMPLEXED WITH FE, NADH, AND GLYCEROL 2022-02-11 2022-10-19 Zavarise, A.,Sridhar, S.,Kiema, T.R.,Wierenga, R.K.,Widersten, M. Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics. Febs J. 2023 290 465 481 8B5U Crystal structure of Quinonoid dihydropteridine reductase from Leishmania donovani 2022-09-24 2022-10-19 Robinson, D.A.,Fairlamb, A.H. Crystal structure of Quinonoid dihydropteridine reductase from Leishmania donovani To Be Published 0 0 0 0 7ZAV 36240740 GPC3-Unc5D octamer structure and role in cell migration 2022-03-22 2022-11-02 Akkermans, O.,Delloye-Bourgeois, C.,Peregrina, C.,Carrasquero-Ordaz, M.,Kokolaki, M.,Berbeira-Santana, M.,Chavent, M.,Reynaud, F.,Raj, R.,Agirre, J.,Aksu, M.,White, E.S.,Lowe, E.,Ben Amar, D.,Zaballa, S.,Huo, J.,Pakos, I.,McCubbin, P.T.N.,Comoletti, D.,Owens, R.J.,Robinson, C.V.,Castellani, V.,Del Toro, D.,Seiradake, E. GPC3-Unc5 receptor complex structure and role in cell migration. Cell 2022 185 3931 0 7O6V 36351412 Crystal structure of the VEL1 VEL polymerising domain (R643A K645D I664D mutant) 2021-04-12 2022-11-09 Fiedler, M.,Franco-Echevarria, E.,Schulten, A.,Nielsen, M.,Rutherford, T.J.,Yeates, A.,Ahsan, B.,Dean, C.,Bienz, M. Head-to-tail polymerization by VEL proteins underpins cold-induced Polycomb silencing in flowering control. Cell Rep 2022 41 111607 111607 7O6W 36351412 Crystal structure of (the) VEL1 VEL polymerising domain (I664D mutant) 2021-04-12 2022-11-09 Fiedler, M.,Franco-Echevarria, E.,Schulten, A.,Nielsen, M.,Rutherford, T.J.,Yeates, A.,Ahsan, B.,Dean, C.,Bienz, M. Head-to-tail polymerization by VEL proteins underpins cold-induced Polycomb silencing in flowering control. Cell Rep 2022 41 111607 111607 7TSR 36326150 Room temperature rsEospa Cis-state structure at pH 8.4 2022-01-31 2022-11-09 Baxter, J.M.,Hutchison, C.D.M.,Maghlaoui, K.,Cordon-Preciado, V.,Morgan, R.M.L.,Aller, P.,Butryn, A.,Axford, D.,Horrell, S.,Owen, R.L.,Storm, S.L.S.,Devenish, N.E.,van Thor, J.J. Observation of Cation Chromophore Photoisomerization of a Fluorescent Protein Using Millisecond Synchrotron Serial Crystallography and Infrared Vibrational and Visible Spectroscopy. J.Phys.Chem.B 2022 126 9288 9296 7PXO Structure of the Diels Alderase enzyme AbyU, from Micromonospora maris, co-crystallised with a non transformable substrate analogue 2021-10-08 2022-11-16 Maschio, L.,Mbatha, S.Z.,Johns, S.T.,Back, C.R.,Zorn, K.,Stach, J.E.M.,Hayes, M.A.,van der Kamp, M.W.,Willis, C.L.,Pudney, C.R.,Burston, S.G.,Race, P.R. Delineation of the Complete Reaction Cycle of a Natural Diels-Alderase To Be Published 0 0 0 0 7Q5V 37449559 HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH N-OXALYLGLYCINE (NOG) AND HIF-2 ALPHA CODD (523-542) 2021-11-04 2022-11-16 Figg Jr., W.D.,Fiorini, G.,Chowdhury, R.,Nakashima, Y.,Tumber, A.,McDonough, M.A.,Schofield, C.J. Structural basis for binding of the renal carcinoma target hypoxia-inducible factor 2 alpha to prolyl hydroxylase domain 2. Proteins 2023 91 1510 1524 7Q5X 37449559 HIF PROLYL HYDROXYLASE 2 (PHD2/EGLN1) IN COMPLEX WITH 2-OXOGLUTARATE (2OG) AND HIF-2 ALPHA CODD (523-542) 2021-11-04 2022-11-16 Figg Jr., W.D.,Fiorini, G.,Chowdhury, R.,Nakashima, Y.,Tumber, A.,McDonough, M.A.,Schofield, C.J. Structural basis for binding of the renal carcinoma target hypoxia-inducible factor 2 alpha to prolyl hydroxylase domain 2. Proteins 2023 91 1510 1524 7QEE 35799064 SN243 mutant D415N bound to para-nitrophenyl-Beta-D-glucuronide 2021-12-02 2022-11-16 Neun, S.,Brear, P.,Campbell, E.,Tryfona, T.,El Omari, K.,Wagner, A.,Dupree, P.,Hyvonen, M.,Hollfelder, F. Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol. 2022 18 1096 1103 7FRF 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000089a 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRG 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z31222641 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRH 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRI 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRJ 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434770 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRK 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z30820160 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRL 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRM 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRN 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z915492990 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRO 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRP 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRQ 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b 2022-10-24 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRR 36881464 PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906 2022-10-25 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRS 36881464 PanDDA analysis group deposition of ground-state model of PTP1B 2022-10-26 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRT 36881464 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 1 2022-10-26 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7FRU 36881464 PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster 2 2022-10-26 2022-11-23 Skaist Mehlman, T.,Biel, J.T.,Azeem, S.M.,Nelson, E.R.,Hossain, S.,Dunnett, L.,Paterson, N.G.,Douangamath, A.,Talon, R.,Axford, D.,Orins, H.,von Delft, F.,Keedy, D.A. Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B. Elife 2023 12 0 0 7YZR 35926706 50 mM Rb+ soak of beryllium fluoride inhibited Na+,K+-ATPase, E2-BeFx (rigid body model) 2022-02-21 2022-11-23 Fruergaard, M.U.,Dach, I.,Andersen, J.L.,Ozol, M.,Shahsavar, A.,Quistgaard, E.M.,Poulsen, H.,Fedosova, N.U.,Nissen, P. The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state. J.Biol.Chem. 2022 298 102317 102317 7Z04 35926706 10 mM Rb+ soak of beryllium fluoride inhibited Na+,K+-ATPase, E2-BeFx (rigid body model) 2022-02-22 2022-11-23 Fruergaard, M.U.,Dach, I.,Andersen, J.L.,Ozol, M.,Shahsavar, A.,Quistgaard, E.M.,Poulsen, H.,Fedosova, N.U.,Nissen, P. The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state. J.Biol.Chem. 2022 298 102317 102317 8BFE 35732733 A dimeric de novo coiled-coil assembly: PK-2 (CC-TypeN-LaUbUcLd) 2022-10-25 2022-11-23 Kumar, P.,Paterson, N.G.,Clayden, J.,Woolfson, D.N. De novo design of discrete, stable 3 10 -helix peptide assemblies. Nature 2022 607 387 392 7Z2X 36569051 Wild-type ferulic acid esterase from Lactobacillus buchneri 2022-03-01 2022-11-30 Kasmaei, K.M.,Kalyani, D.C.,Reichenbach, T.,Jimenez-Quero, A.,Vilaplana, F.,Divne, C. Crystal structure of the feruloyl esterase from Lentilactobacillus buchneri reveals a novel homodimeric state. Front Microbiol 2022 13 1050160 1050160 8AX5 36385934 Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881 2022-08-30 2022-12-07 Southall, S.M.,Banerjee, J.,Brown, J.,Butkovic, K.,Cansfield, A.D.,Cansfield, J.E.,Congreve, M.S.,Cseke, G.,Deflorian, F.,Hunjadi, M.P.,Hutinec, A.,Inturi, T.K.,Rupcic, R.,Saxty, G.,Watson, S.P. Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett. 2022 13 1776 1782 8AX6 36385934 Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029882 2022-08-30 2022-12-07 Southall, S.M.,Banerjee, J.,Brown, J.,Butkovic, K.,Cansfield, A.D.,Cansfield, J.E.,Congreve, M.S.,Cseke, G.,Deflorian, F.,Hunjadi, M.P.,Hutinec, A.,Inturi, T.K.,Rupcic, R.,Saxty, G.,Watson, S.P. Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett. 2022 13 1776 1782 8AX7 36385934 Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0031448 2022-08-30 2022-12-07 Southall, S.M.,Banerjee, J.,Brown, J.,Butkovic, K.,Cansfield, A.D.,Cansfield, J.E.,Congreve, M.S.,Cseke, G.,Deflorian, F.,Hunjadi, M.P.,Hutinec, A.,Inturi, T.K.,Rupcic, R.,Saxty, G.,Watson, S.P. Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Acs Med.Chem.Lett. 2022 13 1776 1782 7OL2 36329006 Crystal structure of mouse contactin 1 immunoglobulin domains 2021-05-19 2022-12-14 Chataigner, L.M.P.,Gogou, C.,den Boer, M.A.,Frias, C.P.,Thies-Weesie, D.M.E.,Granneman, J.C.M.,Heck, A.J.R.,Meijer, D.H.,Janssen, B.J.C. Structural insights into the contactin 1 - neurofascin 155 adhesion complex. Nat Commun 2022 13 6607 6607 7QEL Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011247 2021-12-03 2022-12-14 Davies, J.R.,Scaletti, E.R.,Stenmark, P. Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011247 To Be Published 0 0 0 0 7TSS 36326150 Room temperature rsEospa Trans-state structure at pH 8.4 2022-01-31 2022-12-14 Baxter, J.M.,Hutchison, C.D.M.,Maghlaoui, K.,Cordon-Preciado, V.,Morgan, R.M.L.,Aller, P.,Butryn, A.,Axford, D.,Horrell, S.,Owen, R.L.,Storm, S.L.S.,Devenish, N.E.,van Thor, J.J. Observation of Cation Chromophore Photoisomerization of a Fluorescent Protein Using Millisecond Synchrotron Serial Crystallography and Infrared Vibrational and Visible Spectroscopy. J.Phys.Chem.B 2022 126 9288 9296 7TSU 36326150 Room temperature rsEospa Cis-state structure at pH 5.5 2022-01-31 2022-12-14 Baxter, J.M.,Hutchison, C.D.M.,Maghlaoui, K.,Cordon-Preciado, V.,Morgan, R.M.L.,Aller, P.,Butryn, A.,Axford, D.,Horrell, S.,Owen, R.L.,Storm, S.L.S.,Devenish, N.E.,van Thor, J.J. Observation of Cation Chromophore Photoisomerization of a Fluorescent Protein Using Millisecond Synchrotron Serial Crystallography and Infrared Vibrational and Visible Spectroscopy. J.Phys.Chem.B 2022 126 9288 9296 7PWJ 36622213 dUTPase from human in complex with Stl 2021-10-06 2022-12-28 Sanz-Frasquet, C.,Ciges-Tomas, J.R.,Alite, C.,Penades, J.R.,Marina, A. The Bacteriophage-Phage-Inducible Chromosomal Island Arms Race Designs an Interkingdom Inhibitor of dUTPases. Microbiol Spectr 2023 11 0 0 7QJM Crystal structure of an alpha/beta-hydrolase enzyme from Chloroflexus sp. MS-G (202) 2021-12-17 2022-12-28 Erickson, E.,Gado, J.E.,Avilan, L.,Bratti, F.,Brizendine, R.K.,Cox, P.A.,Gill, R.,Graham, R.,Kim, D.J.,Konig, G.,Michener, W.E.,Poudel, S.,Ramirez, K.J.,Shakespeare, T.J.,Zahn, M.,Boyd, E.S.,Payne, C.M.,DuBois, J.L.,Pickford, A.R.,Beckham, G.T.,McGeehan, J.E. Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun 2022 13 7850 0 7QJR Crystal structure of cutinase 1 from Thermobifida fusca DSM44342 (703) 2021-12-17 2022-12-28 Erickson, E.,Gado, J.E.,Avilan, L.,Bratti, F.,Brizendine, R.K.,Cox, P.A.,Gill, R.,Graham, R.,Kim, D.J.,Konig, G.,Michener, W.E.,Poudel, S.,Ramirez, K.J.,Shakespeare, T.J.,Zahn, M.,Boyd, E.S.,Payne, C.M.,DuBois, J.L.,Pickford, A.R.,Beckham, G.T.,McGeehan, J.E. Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity Nat Commun 2022 13 7850 0 7QLG 37261425 CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT L259V COMPLEXED WITH FE, NADH, AND GLYCEROL 2021-12-20 2022-12-28 Sridhar, S.,Zavarise, A.,Kiema, T.R.,Dalwani, S.,Eriksson, T.,Hajee, Y.,Reddy Enugala, T.,Wierenga, R.K.,Widersten, M. Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity. Iucrj 2023 10 437 447 7QLG 37261425 CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT L259V COMPLEXED WITH FE, NADH, AND GLYCEROL 2021-12-20 2022-12-28 Sridhar, S.,Zavarise, A.,Kiema, T.R.,Dalwani, S.,Eriksson, T.,Hajee, Y.,Reddy Enugala, T.,Wierenga, R.K.,Widersten, M. Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity. Iucrj 2023 10 437 447 7TSV 36326150 Room temperature rsEospa Trans-state structure at pH 5.5 2022-01-31 2023-01-11 Baxter, J.M.,Hutchison, C.D.M.,Maghlaoui, K.,Cordon-Preciado, V.,Morgan, R.M.L.,Aller, P.,Butryn, A.,Axford, D.,Horrell, S.,Owen, R.L.,Storm, S.L.S.,Devenish, N.E.,van Thor, J.J. Observation of Cation Chromophore Photoisomerization of a Fluorescent Protein Using Millisecond Synchrotron Serial Crystallography and Infrared Vibrational and Visible Spectroscopy. J.Phys.Chem.B 2022 126 9288 9296 7PVP Crystal structure of the SAKe6BC designer protein 2021-10-05 2023-01-18 Wouters, S.M.L.,Clarke, D.E.,Noguchi, H.,Velpula, G.,Voet, A.R.D.,De Feyter, S. SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies To be published 0 0 0 0 7QU9 Structure of aminodeoxychorismate synthase component 1 (PabB) from Bacillus subtilis spizizenii. 2022-01-17 2023-01-25 Rooms, L.D.,Race, P.R.,Back, C.B.,Burton, N.B.,Willis, C.L.,Stach, J.E.M.,Duke, P.W.,Hawkins, C. Structure of aminodeoxychorismate synthase component 1 (PabB) from Bacillus subtilis spizizenii. To Be Published 0 0 0 0 7T8E G93A mutant of human SOD1 in P21 space group 2021-12-16 2023-01-25 Amporndanai, K.,Watanabe, S.,Awais, R.,Latham, C.,O Neill, P.M.,Yamanaka, K.,Hasnain, S.S. Disease Onset and its course are delayed by on-target Cellular SOD1 Engagement of Organo-selenium drug compounds for Amyotrophic Lateral Sclerosis To Be Published 0 0 0 0 7T8F G93A mutant of human SOD1 bound with Ebselen in P21 space group 2021-12-16 2023-01-25 Amporndanai, K.,Watanabe, S.,Awais, R.,Latham, C.,O Neill, P.M.,Yamanaka, K.,Hasnain, S.S. Disease Onset and its course are delayed by on-target Cellular SOD1 Engagement of Organo-selenium drug compounds for Amyotrophic Lateral Sclerosis To Be Published 0 0 0 0 7T8G G93A mutant of human SOD1 bound with MR6-8-2 in P21 space group 2021-12-16 2023-01-25 Amporndanai, K.,Watanabe, S.,Awais, R.,Latham, C.,O Neill, P.M.,Yamanaka, K.,Hasnain, S.S. Disease Onset and its course are delayed by on-target Cellular SOD1 Engagement of Organo-selenium drug compounds for Amyotrophic Lateral Sclerosis To Be Published 0 0 0 0 7T8H G93A mutant of human SOD1 bound with MR6-26-2 in P21 space group 2021-12-16 2023-01-25 Amporndanai, K.,Watanabe, S.,Awais, R.,Latham, C.,O Neill, P.M.,Yamanaka, K.,Hasnain, S.S. Disease Onset and its course are delayed by on-target Cellular SOD1 Engagement of Organo-selenium drug compounds for Amyotrophic Lateral Sclerosis To Be Published 0 0 0 0 7QVK 37459326 NM-02 in complex with HER2-ECD 2022-01-21 2023-02-01 Sawmynaden, K.,Wong, N.,Davies, S.,Cowan, R.,Brown, R.,Tang, D.,Henry, M.,Tickle, D.,Matthews, D.,Carr, M.,Bakrania, P.,Hoi Ting, H.,Hall, G. Co-crystallisation and humanisation of an anti-HER2 single-domain antibody as a theranostic tool. Plos One 2023 18 0 0 7QWA CC-Type2-(UgUe)4 2022-01-25 2023-02-01 Martin, F.J.O.,Zieleniewski, F.,Dawson, W.M.,Woolfson, D.N. CC-Type2-(UgUe)4 To Be Published 0 0 0 0 7QWD CC-Type2-(Ug)4 2022-01-25 2023-02-01 Martin, F.J.O.,Zieleniewski, F.,Dawson, W.M.,Woolfson, D.N. CC-Type2-(Ug)4 To Be Published 0 0 0 0 7QWE CC-Type2-(Ug)4 2022-01-25 2023-02-01 Martin, F.J.O.,Zieleniewski, F.,Dawson, W.M.,Woolfson, D.N. CC-Type2-(Ug)4 To Be Published 0 0 0 0 8BP2 36675148 2.8A STRUCTURE OF ZOLIFLODACIN WITH S.AUREUS DNA GYRASE AND DNA 2022-11-15 2023-02-08 Morgan, H.,Lipka-Lloyd, M.,Warren, A.J.,Hughes, N.,Holmes, J.,Burton, N.P.,Mahenthiralingam, E.,Bax, B.D. A 2.8 angstrom Structure of Zoliflodacin in a DNA Cleavage Complex with Staphylococcus aureus DNA Gyrase. Int J Mol Sci 2023 24 0 0 7R2U CRYSTAL STRUCTURE OF AS-ISOLATED Q262N MUTANT OF THREE-DOMAIN HEME-CU NITRITE REDUCTASE FROM RALSTONIA PICKETTII 2022-02-05 2023-02-15 Petchyam, N.,Antonyuk, S.,Hasnain, S.S. Structural and biochemical studies of three-domain haem CuNiR from Ralstonia pickettii mutants To Be Published 0 0 0 0 8E81 36475697 Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 2022-08-25 2023-02-22 Candito, D.A.,Simov, V.,Gulati, A.,Kattar, S.,Chau, R.W.,Lapointe, B.T.,Methot, J.L.,DeMong, D.E.,Graham, T.H.,Kurukulasuriya, R.,Keylor, M.H.,Tong, L.,Morriello, G.J.,Acton, J.J.,Pio, B.,Liu, W.,Scott, J.D.,Ardolino, M.J.,Martinot, T.A.,Maddess, M.L.,Yan, X.,Gunaydin, H.,Palte, R.L.,McMinn, S.E.,Nogle, L.,Yu, H.,Minnihan, E.C.,Lesburg, C.A.,Liu, P.,Su, J.,Hegde, L.G.,Moy, L.Y.,Woodhouse, J.D.,Faltus, R.,Xiong, T.,Ciaccio, P.,Piesvaux, J.A.,Otte, K.M.,Kennedy, M.E.,Bennett, D.J.,DiMauro, E.F.,Fell, M.J.,Neelamkavil, S.,Wood, H.B.,Fuller, P.H.,Ellis, J.M. Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem. 2022 65 16801 16817 7ZO5 36924941 L1 metallo-beta-lactamase in complex with a mecillinam degradation product 2022-04-24 2023-03-08 Hinchliffe, P.,Calvopina, K.,Rabe, P.,Mojica, M.F.,Schofield, C.J.,Dmitrienko, G.I.,Bonomo, R.A.,Vila, A.J.,Spencer, J. Interactions of hydrolyzed beta-lactams with the L1 metallo-beta-lactamase: Crystallography supports stereoselective binding of cephem/carbapenem products. J.Biol.Chem. 2023 299 104606 104606 7FRV 36753880 Structure of liver pyruvate kinase in complex with allosteric modulator 3 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 7ZCJ Crystal structure of Pizza6-TNH-TSH with Silicotungstic Acid (STA) polyoxometalate 2022-03-28 2023-04-19 Wouters, S.,Kamata, K.,Takahashi, K.,Vandebroek, L.,Parac-Vogt, T.N.,Tame, J.R.H.,Voet, A.R.D. Mutational study of a symmetry matched protein-polyoxometalate interface To be published 0 0 0 0 8AVN 37037909 Mutant of Superoxide dismutase SodFM1 from CPR Parcubacteria Wolfebacteria 2022-08-26 2023-04-19 Sendra, K.M.,Barwinska-Sendra, A.,Mackenzie, E.S.,Basle, A.,Kehl-Fie, T.E.,Waldron, K.J. An ancient metalloenzyme evolves through metal preference modulation. Nat Ecol Evol 2023 7 732 744 8A0C 37277468 Capsular polysaccharide synthesis multienzyme in complex with CMP 2022-05-27 2023-04-26 Cifuente, J.O.,Schulze, J.,Bethe, A.,Di Domenico, V.,Litschko, C.,Budde, I.,Eidenberger, L.,Thiesler, H.,Ramon Roth, I.,Berger, M.,Claus, H.,D'Angelo, C.,Marina, A.,Gerardy-Schahn, R.,Schubert, M.,Guerin, M.E.,Fiebig, T. A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol. 2023 19 865 877 8A0C 37277468 Capsular polysaccharide synthesis multienzyme in complex with CMP 2022-05-27 2023-04-26 Cifuente, J.O.,Schulze, J.,Bethe, A.,Di Domenico, V.,Litschko, C.,Budde, I.,Eidenberger, L.,Thiesler, H.,Ramon Roth, I.,Berger, M.,Claus, H.,D'Angelo, C.,Marina, A.,Gerardy-Schahn, R.,Schubert, M.,Guerin, M.E.,Fiebig, T. A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol. 2023 19 865 877 8BE6 37067463 Crystal structure of SOS1-HRas-peptidomimetic2 2022-10-21 2023-04-26 Van Holsbeeck, K.,Fischer, B.,Gonzalez, S.,Gadais, C.,Versees, W.,Martins, J.C.,Martin, C.,Wohlkonig, A.,Steyaert, J.,Ballet, S. Nanobody Loop Mimetics Enhance Son of Sevenless 1-Catalyzed Nucleotide Exchange on RAS. Angew.Chem.Int.Ed.Engl. 2023 62 0 0 8OW2 37225977 Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 2023-04-26 2023-05-24 Gong, G.Q.,Bilanges, B.,Allsop, B.,Masson, G.R.,Roberton, V.,Askwith, T.,Oxenford, S.,Madsen, R.R.,Conduit, S.E.,Bellini, D.,Fitzek, M.,Collier, M.,Najam, O.,He, Z.,Wahab, B.,McLaughlin, S.H.,Chan, A.W.E.,Feierberg, I.,Madin, A.,Morelli, D.,Bhamra, A.,Vinciauskaite, V.,Anderson, K.E.,Surinova, S.,Pinotsis, N.,Lopez-Guadamillas, E.,Wilcox, M.,Hooper, A.,Patel, C.,Whitehead, M.A.,Bunney, T.D.,Stephens, L.R.,Hawkins, P.T.,Katan, M.,Yellon, D.M.,Davidson, S.M.,Smith, D.M.,Phillips, J.B.,Angell, R.,Williams, R.L.,Vanhaesebroeck, B. A small-molecule PI3K alpha activator for cardioprotection and neuroregeneration. Nature 2023 618 159 168 7ZWE 37904048 The Crystal structure of GW8695 bound to CK2alpha 2022-05-19 2023-05-31 Reinecke, M.,Brear, P.,Vornholz, L.,Berger, B.T.,Seefried, F.,Wilhelm, S.,Samaras, P.,Gyenis, L.,Litchfield, D.W.,Medard, G.,Muller, S.,Ruland, J.,Hyvonen, M.,Wilhelm, M.,Kuster, B. Chemical proteomics reveals the target landscape of 1,000 kinase inhibitors. Nat.Chem.Biol. 2023 0 0 0 8B61 37246607 Crystal structure of BfrC protein from Bacteroides fragilis NCTC 9343 2022-09-25 2023-05-31 Antonyuk, S.V.,Sieminska, K.,Smiga, M.,Strange, R.W.,Wagner, M.,Barnett, K.J.,Olczak, T. Bacteroides fragilis expresses three proteins similar to Porphyromonas gingivalis HmuY: Hemophore-like proteins differentially evolved to participate in heme acquisition in oral and gut microbiomes. Faseb J. 2023 37 0 0 8B6A 37246607 Crystal structure of BfrB protein from Bacteroides fragilis NCTC 9343 2022-09-26 2023-05-31 Antonyuk, S.V.,Sieminska, K.,Smiga, M.,Strange, R.W.,Wagner, M.,Barnett, K.J.,Olczak, T. Bacteroides fragilis expresses three proteins similar to Porphyromonas gingivalis HmuY: Hemophore-like proteins differentially evolved to participate in heme acquisition in oral and gut microbiomes. Faseb J. 2023 37 0 0 8B9M 37204818 Cysteine Synthase from Leishmania Infantum 2022-10-06 2023-05-31 Sowerby, K.,Freitag-Pohl, S.,Murillo, A.M.,Silber, A.M.,Pohl, E. Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis. Acta Crystallogr D Struct Biol 2023 79 518 530 8B9W 37204818 Cysteine Synthase from Trypanosoma theileri with PLP bound 2022-10-10 2023-05-31 Sowerby, K.,Freitag-Pohl, S.,Murillo, A.M.,Silber, A.M.,Pohl, E. Cysteine synthase: multiple structures of a key enzyme in cysteine synthesis and a potential drug target for Chagas disease and leishmaniasis. Acta Crystallogr D Struct Biol 2023 79 518 530 8BB6 37188854 Crystal structure of Arabidopsis thaliana sucrose transporter SUC1 2022-10-12 2023-05-31 Bavnhoj, L.,Driller, J.H.,Zuzic, L.,Stange, A.D.,Schiott, B.,Pedersen, B.P. Structure and sucrose binding mechanism of the plant SUC1 sucrose transporter. Nat.Plants 2023 9 938 950 8A44 37336887 Plasmodium vivax Duffy binding protein region II bound the DARC ectodomain and monoclonal antibody DB1 2022-06-10 2023-06-07 Moskovitz, R.,Pholcharee, T.,DonVito, S.M.,Guloglu, B.,Lowe, E.,Mohring, F.,Moon, R.W.,Higgins, M.K. Structural basis for DARC binding in reticulocyte invasion by Plasmodium vivax. Nat Commun 2023 14 3637 3637 8BGJ 37279911 Crystal structure of Reverse Transcriptase domain from Caloramator australicus CART-CAPP 2022-10-27 2023-06-07 Zabrady, M.,Zabrady, K.,Li, A.W.H.,Doherty, A.J. Reverse transcriptases prime DNA synthesis. Nucleic Acids Res. 2023 51 7125 7142 8ADJ 37268618 Poly(ADP-ribose) glycohydrolase (PARG) from Drosophila melanogaster in complex with PARG inhibitor PDD00017272 2022-07-08 2023-06-14 Fontana, P.,Buch-Larsen, S.C.,Suyari, O.,Smith, R.,Suskiewicz, M.J.,Schutzenhofer, K.,Ariza, A.,Rack, J.G.M.,Nielsen, M.L.,Ahel, I. Serine ADP-ribosylation in Drosophila provides insights into the evolution of reversible ADP-ribosylation signalling. Nat Commun 2023 14 3200 3200 8ADK 37268618 Poly(ADP-ribose) glycohydrolase (PARG) from Drosophila melanogaster 2022-07-08 2023-06-14 Fontana, P.,Buch-Larsen, S.C.,Suyari, O.,Smith, R.,Suskiewicz, M.J.,Schutzenhofer, K.,Ariza, A.,Rack, J.G.M.,Nielsen, M.L.,Ahel, I. Serine ADP-ribosylation in Drosophila provides insights into the evolution of reversible ADP-ribosylation signalling. Nat Commun 2023 14 3200 3200 7YB8 Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with D-2-hydroxyglutarate and factor X-derived peptide (39mer-4Ser) 2022-06-29 2023-07-05 Nakashima, Y.,Brewitz, L.,Schofield, C.J. Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with D-2-hydroxyglutarate and factor X-derived peptide (39mer-4Ser) To Be Published 0 0 0 0 7YBB Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with D-4-hydroxy-2-oxoglutarate and factor X-derived peptide (39mer-4Ser) 2022-06-29 2023-07-05 Nakashima, Y.,Brewitz, L.,Schofield, C.J. Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with D-4-hydroxy-2-oxoglutarate and factor X-derived peptide (39mer-4Ser) To Be Published 0 0 0 0 7YBC Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with (S)-4-hydroxy-4-methyl-2-oxoglutarate and factor X-derived peptide (39mer-4Ser) 2022-06-29 2023-07-05 Nakashima, Y.,Brewitz, L.,Schofield, C.J. Aspartyl/Asparaginyl beta-hydroxylase (AspH) oxygenase and TPR domains in complex with (S)-4-hydroxy-4-methyl-2-oxoglutarate and factor X-derived peptide (39mer-4Ser) To Be Published 0 0 0 0 8A97 37799987 ROOM TEMPERATURE CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) UNDER XENON PRESSURE (30 bar) 2022-06-27 2023-07-05 Bui, S.,Gil-Guerrero, S.,van der Linden, P.,Carpentier, P.,Ceccarelli, M.,Jambrina, P.G.,Steiner, R.A. Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci 2023 14 10547 10560 8P6K Structure of the hypervariable region of Streptococcus pyogenes M3 protein 2023-05-26 2023-07-05 Wojnowska, M.,Yelland, T.,Ludewig, H.,Hagan, R.M.,Watt, G.,Hamaia, S.,Bihan, D.,Farndale, R.W.,Schwarz-Linek, U. Structural basis for collagen recognition by the Streptococcus pyogenes M3 protein To Be Published 0 0 0 0 8PI2 Native alpha-1-antitrypsin at 1.5 Angstrom (Cys232Ser) 2023-06-20 2023-07-05 Aldobiyan, I.,Wang, M.,Irving, J.A.,Lomas, D.A. Structural determinants of instability in alpha-1-antitrypsin To Be Published 0 0 0 0 8AQ3 37390210 In surfo structure of the membrane integral lipoprotein N-acyltransferase Lnt from E. coli in complex with PE 2022-08-11 2023-07-12 Smithers, L.,Degtjarik, O.,Weichert, D.,Huang, C.Y.,Boland, C.,Bowen, K.,Oluwole, A.,Lutomski, C.,Robinson, C.V.,Scanlan, E.M.,Wang, M.,Olieric, V.,Shalev-Benami, M.,Caffrey, M. Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase. Sci Adv 2023 9 0 0 8AQ4 37390210 In surfo structure of the membrane integral lipoprotein N-acyltransferase Lnt from E. coli in complex with TITC and lyso-PE 2022-08-11 2023-07-12 Smithers, L.,Degtjarik, O.,Weichert, D.,Huang, C.Y.,Boland, C.,Bowen, K.,Oluwole, A.,Lutomski, C.,Robinson, C.V.,Scanlan, E.M.,Wang, M.,Olieric, V.,Shalev-Benami, M.,Caffrey, M. Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase. Sci Adv 2023 9 0 0 8BBY 37384772 VarB H/L (SLPL/SLPH) complex from C. difficile SlpA (R20291 strain) 2022-10-14 2023-07-12 Ormsby, M.J.,Vaz, F.,Kirk, J.A.,Barwinska-Sendra, A.,Hallam, J.C.,Lanzoni-Mangutchi, P.,Cole, J.,Chaudhuri, R.R.,Salgado, P.S.,Fagan, R.P.,Douce, G.R. An intact S-layer is advantageous to Clostridioides difficile within the host. Plos Pathog. 2023 19 0 0 8BCK 37443157 Recombinant Tipula oleracea Nudivirus polyhedrin 2022-10-16 2023-07-12 Keown, J.R.,Crawshaw, A.D.,Trincao, J.,Carrique, L.,Gildea, R.J.,Horrell, S.,Warren, A.J.,Axford, D.,Owen, R.,Evans, G.,Bezier, A.,Metcalf, P.,Grimes, J.M. Atomic structure of a nudivirus occlusion body protein determined from a 70-year-old crystal sample. Nat Commun 2023 14 4160 4160 8BCL 37443157 Recombinant Tipula oleracea Nudivirus polyhedrin Expanded unit cell 2022-10-16 2023-07-12 Keown, J.R.,Crawshaw, A.D.,Trincao, J.,Carrique, L.,Gildea, R.J.,Horrell, S.,Warren, A.J.,Axford, D.,Owen, R.,Evans, G.,Bezier, A.,Metcalf, P.,Grimes, J.M. Atomic structure of a nudivirus occlusion body protein determined from a 70-year-old crystal sample. Nat Commun 2023 14 4160 4160 8OG1 37828045 Exostosin-like 3 apo enzyme 2023-03-17 2023-07-12 Sammon, D.,Krueger, A.,Busse-Wicher, M.,Morgan, R.M.,Haslam, S.M.,Schumann, B.,Briggs, D.C.,Hohenester, E. Molecular mechanism of decision-making in glycosaminoglycan biosynthesis. Nat Commun 2023 14 6425 6425 8OXU 37509087 Crystal Structure of the Hsp90-LA1011 Complex 2023-05-02 2023-07-12 Roe, S.M.,Torok, Z.,McGown, A.,Horvath, I.,Spencer, J.,Pazmany, T.,Vigh, L.,Prodromou, C. The Crystal Structure of the Hsp90-LA1011 Complex and the Mechanism by Which LA1011 May Improve the Prognosis of Alzheimer's Disease. Biomolecules 2023 13 0 0 8OYF 37645971 Crystal structure of ASBTNM in lipidic cubic phase without substrate bound 2023-05-04 2023-07-12 Becker, P.,Naughton, F.B.,Brotherton, D.H.,Pacheco-Gomez, R.,Beckstein, O.,Cameron, A.D. Mechanism of substrate binding and transport in BASS transporters. Biorxiv 2023 0 0 0 8OYF 37645971 Crystal structure of ASBTNM in lipidic cubic phase without substrate bound 2023-05-04 2023-07-12 Becker, P.,Naughton, F.B.,Brotherton, D.H.,Pacheco-Gomez, R.,Beckstein, O.,Cameron, A.D. Mechanism of substrate binding and transport in BASS transporters. Biorxiv 2023 0 0 0 8OYG 37645971 Crystal structure of ASBTNM in complex with pantoate 2023-05-04 2023-07-12 Becker, P.,Naughton, F.B.,Brotherton, D.H.,Pacheco-Gomez, R.,Beckstein, O.,Cameron, A.D. Mechanism of substrate binding and transport in BASS transporters. Biorxiv 2023 0 0 0 8OYG 37645971 Crystal structure of ASBTNM in complex with pantoate 2023-05-04 2023-07-12 Becker, P.,Naughton, F.B.,Brotherton, D.H.,Pacheco-Gomez, R.,Beckstein, O.,Cameron, A.D. Mechanism of substrate binding and transport in BASS transporters. Biorxiv 2023 0 0 0 8B7D 37421949 Luminal domain of TMEM106B 2022-09-29 2023-07-19 Baggen, J.,Jacquemyn, M.,Persoons, L.,Vanstreels, E.,Pye, V.E.,Wrobel, A.G.,Calvaresi, V.,Martin, S.R.,Roustan, C.,Cronin, N.B.,Reading, E.,Thibaut, H.J.,Vercruysse, T.,Maes, P.,De Smet, F.,Yee, A.,Nivitchanyong, T.,Roell, M.,Franco-Hernandez, N.,Rhinn, H.,Mamchak, A.A.,Ah Young-Chapon, M.,Brown, E.,Cherepanov, P.,Daelemans, D. TMEM106B is a receptor mediating ACE2-independent SARS-CoV-2 cell entry. Cell 2023 186 3427 0 8OJH 37418539 Crystal structure of human CRBN-DDB1 in complex with compound 4 2023-03-24 2023-07-19 Bouguenina, H.,Scarpino, A.,O'Hanlon, J.A.,Warne, J.,Wang, H.Z.,Wah Hak, L.C.,Sadok, A.,McAndrew, P.C.,Stubbs, M.,Pierrat, O.A.,Hahner, T.,Cabry, M.P.,Le Bihan, Y.V.,Mitsopoulos, C.,Sialana, F.J.,Roumeliotis, T.I.,Burke, R.,van Montfort, R.L.M.,Choudhari, J.,Chopra, R.,Caldwell, J.J.,Collins, I. A Degron Blocking Strategy Towards Improved CRL4 CRBN Recruiting PROTAC Selectivity. Chembiochem 2023 24 0 0 8AN4 37591829 MenT1 toxin (rv0078a) from Mycobacterium tuberculosis H37Rv 2022-08-04 2023-08-02 Xu, X.,Usher, B.,Gutierrez, C.,Barriot, R.,Arrowsmith, T.J.,Han, X.,Redder, P.,Neyrolles, O.,Blower, T.R.,Genevaux, P. MenT nucleotidyltransferase toxins extend tRNA acceptor stems and can be inhibited by asymmetrical antitoxin binding. Nat Commun 2023 14 4644 4644 8BX3 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1074372) 2022-12-07 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 8BXI 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1074361) 2022-12-08 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 8BYO 37455289 fragment-linked stabilizer for ERa - 14-3-3 interaction (1074361) 2023-01-18 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 7ZG3 Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011228 2022-04-01 2023-08-16 Davies, J.R.,Scaletti, E.,Stenmark, P. Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH011228 To Be Published 0 0 0 0 8AF2 Human Sterol Carrier Protein with unnatural amino acid 2,2'-bipyridine alanine incorporated at position 111 2022-07-15 2023-08-16 Klemencic, E.,Brewster, R.C.,Ali, H.S.,Richardson, J.M.,Jarvis, A.G. Using BpyAla to generate copper artificial metalloenzymes: a catalytic and structural study Catalysis Science And Technolo 2024 0 0 0 8AH3 DG04279 glycoside hydrolase family 172 2022-07-20 2023-08-16 Al-Jourani, O.,Benedict, S.,Ross, J.,Layton, A.,van der Peet, P.,Bailey, N.P.,Heunis, T.,Marando, V.,Manion, J.,Mensitieri, F.,Abellon-Ruiz, J.,Oram, S.L.,Parsons, L.,Cartmel, A.,Wright, G.S.A.,Basle, A.,Trost, M.,Kiessling, L.L.,Henrissat, B.,Munoz-Munoz, J.,Lovering, A.,Hirt, R.P.,Williams, S.J.,Lowe, E.C.,Moynihan, P.J. Mining the human gut microbiome identifies mycobacterial D-arabinan degrading enzymes To Be Published 0 0 0 0 8BMY 37543597 Bacteroides thetaiotaomicron surface lipoprotein bound to cyanocobalamin 2022-11-11 2023-08-16 Abellon-Ruiz, J.,Jana, K.,Silale, A.,Frey, A.M.,Basle, A.,Trost, M.,Kleinekathofer, U.,van den Berg, B. BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. Nat Commun 2023 14 4714 4714 8BN0 37543597 Bacteroides thetaiotaomicron surface protein BT1954 bound to 2022-11-11 2023-08-16 Abellon-Ruiz, J.,Jana, K.,Silale, A.,Frey, A.M.,Basle, A.,Trost, M.,Kleinekathofer, U.,van den Berg, B. BtuB TonB-dependent transporters and BtuG surface lipoproteins form stable complexes for vitamin B 12 uptake in gut Bacteroides. Nat Commun 2023 14 4714 4714 8APY Crystal structure of the H12A variant of the KDEL receptor bound to sybody 2022-08-10 2023-08-23 Parker, J.L.,Smith, K.,Newstead, S. Crystal structure of the H12A variant of the KDEL receptor bound to sybody To Be Published 0 0 0 0 8A2O 37791355 Room-temperature structure of the stabilised A2A-Theophylline complex determined by synchrotron serial crystallography 2022-06-06 2023-08-30 Birch, J.,Kwan, T.O.C.,Judge, P.J.,Axford, D.,Aller, P.,Butryn, A.,Reis, R.I.,Bada Juarez, J.F.,Vinals, J.,Owen, R.L.,Nango, E.,Tanaka, R.,Tono, K.,Joti, Y.,Tanaka, T.,Owada, S.,Sugahara, M.,Iwata, S.,Orville, A.M.,Watts, A.,Moraes, I. A versatile approach to high-density microcrystals in lipidic cubic phase for room-temperature serial crystallography. J.Appl.Crystallogr. 2023 56 1361 1370 8A2P 37791355 Room-temperature structure of the stabilised A2A-LUAA47070 complex determined by synchrotron serial crystallography 2022-06-06 2023-08-30 Birch, J.,Kwan, T.O.C.,Judge, P.J.,Axford, D.,Aller, P.,Butryn, A.,Reis, R.I.,Bada Juarez, J.F.,Vinals, J.,Owen, R.L.,Nango, E.,Tanaka, R.,Tono, K.,Joti, Y.,Tanaka, T.,Owada, S.,Sugahara, M.,Iwata, S.,Orville, A.M.,Watts, A.,Moraes, I. A versatile approach to high-density microcrystals in lipidic cubic phase for room-temperature serial crystallography. J.Appl.Crystallogr. 2023 56 1361 1370 8OGG 38489389 Crystal structure of FutA after an accumulated dose of 5 kGy 2023-03-20 2023-08-30 Bolton, R.,Machelett, M.M.,Stubbs, J.,Axford, D.,Caramello, N.,Catapano, L.,Maly, M.,Rodrigues, M.J.,Cordery, C.,Tizzard, G.J.,MacMillan, F.,Engilberge, S.,von Stetten, D.,Tosha, T.,Sugimoto, H.,Worrall, J.A.R.,Webb, J.S.,Zubkov, M.,Coles, S.,Mathieu, E.,Steiner, R.A.,Murshudov, G.,Schrader, T.E.,Orville, A.M.,Royant, A.,Evans, G.,Hough, M.A.,Owen, R.L.,Tews, I. A redox switch allows binding of Fe(II) and Fe(III) ions in the cyanobacterial iron-binding protein FutA from Prochlorococcus. Proc.Natl.Acad.Sci.USA 2024 121 0 0 7Z3M Putative Phage Recombinase RecA 2022-03-02 2023-09-13 Freitag-Pohl, S.,Pohl, E. Crystal Structures of two novel recombinases RecA To be published 0 0 0 0 8AXW 37943936 The structure of mouse AsterC (GramD1c) with Ezetimibe 2022-09-01 2023-09-13 Ferrari, A.,Whang, E.,Xiao, X.,Kennelly, J.P.,Romartinez-Alonso, B.,Mack, J.J.,Weston, T.,Chen, K.,Kim, Y.,Tol, M.J.,Bideyan, L.,Nguyen, A.,Gao, Y.,Cui, L.,Bedard, A.H.,Sandhu, J.,Lee, S.D.,Fairall, L.,Williams, K.J.,Song, W.,Munguia, P.,Russell, R.A.,Martin, M.G.,Jung, M.E.,Jiang, H.,Schwabe, J.W.R.,Young, S.G.,Tontonoz, P. Aster-dependent nonvesicular transport facilitates dietary cholesterol uptake. Science 2023 382 0 0 7Z6F Crystal structure of the substrate-binding protein YejA in complex with peptide fragment 2022-03-11 2023-09-20 Beis, K.,Qu, F. Crystal structure of the substrate-binding protein YejA in complex with peptide fragment To Be Published 0 0 0 0 7Z8Y 38291267 Crystal structure of the SUN1-KASH6 9:6 complex 2022-03-19 2023-09-27 Gurusaran, M.,Erlandsen, B.S.,Davies, O.R. The crystal structure of SUN1-KASH6 reveals an asymmetric LINC complex architecture compatible with nuclear membrane insertion. Commun Biol 2024 7 138 138 8B45 Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4 2022-09-19 2023-09-27 Kumar, P.,Martin, F.J.O.,Dawson, W.M.,Zieleniewski, F.,Woolfson, D.N. Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4 To Be Published 0 0 0 0 8B46 38291267 Crystal structure of the SUN1-KASH6 9:9 complex 2022-09-19 2023-09-27 Gurusaran, M.,Erlandsen, B.S.,Davies, O.R. The crystal structure of SUN1-KASH6 reveals an asymmetric LINC complex architecture compatible with nuclear membrane insertion. Commun Biol 2024 7 138 138 8BJZ crystal structure of antibody Fab with SiaLac-amidine-Lys 2022-11-08 2023-09-27 Moynie, L.,Naismith, J.H.,Sattentau, Q.,Deimel, L.,Khan, A.,Davis, B.,Baldwin, A.,Buchanan, C. crystal structure of antibody Fab with SiaLac-amidine-Lys To Be Published 0 0 0 0 8BSO crystal structure of antibody Fab with SiaLac-amidine-Lys 2022-11-25 2023-09-27 Moynie, L.,Naismith, J.H.,Sattentau, Q.,Deimel, L.,Khan, A.,Davis, B.,Baldwin, A.,Buchanan, C. crystal structure of antibody Fab with SiaLac-amidine-Lys To Be Published 0 0 0 0 8CQE 37708384 pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 37) 2023-03-06 2023-09-27 Vu, L.P.,Diehl, C.J.,Casement, R.,Bond, A.G.,Steinebach, C.,Strasek, N.,Bricelj, A.,Perdih, A.,Schnakenburg, G.,Sosic, I.,Ciulli, A.,Gutschow, M. Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers. J.Med.Chem. 2023 66 12776 12811 8CQK 37708384 pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30) 2023-03-06 2023-09-27 Vu, L.P.,Diehl, C.J.,Casement, R.,Bond, A.G.,Steinebach, C.,Strasek, N.,Bricelj, A.,Perdih, A.,Schnakenburg, G.,Sosic, I.,Ciulli, A.,Gutschow, M. Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers. J.Med.Chem. 2023 66 12776 12811 8CQL 37708384 pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33) 2023-03-06 2023-09-27 Vu, L.P.,Diehl, C.J.,Casement, R.,Bond, A.G.,Steinebach, C.,Strasek, N.,Bricelj, A.,Perdih, A.,Schnakenburg, G.,Sosic, I.,Ciulli, A.,Gutschow, M. Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers. J.Med.Chem. 2023 66 12776 12811 8B5W Crystal structure of the E3 module from UBR4 2022-09-24 2023-10-04 Virdee, S.,Mabbitt, P.D.,Barnsby-Greer, L. Crystal structure of the E3 module from UBR4 To Be Published 0 0 0 0 8B5X 38291267 Crystal structure of the SUN1-KASH6 9:6 complex 2022-09-25 2023-10-04 Gurusaran, M.,Erlandsen, B.S.,Davies, O.R. The crystal structure of SUN1-KASH6 reveals an asymmetric LINC complex architecture compatible with nuclear membrane insertion. Commun Biol 2024 7 138 138 8QHE 37782882 Crystal structure IR-09 2023-09-07 2023-10-11 Casamajo, A.R.,Yu, Y.,Schnepel, C.,Morrill, C.,Barker, R.,Levy, C.W.,Finnigan, J.,Spelling, V.,Westerlund, K.,Petchey, M.,Sheppard, R.J.,Lewis, R.J.,Falcioni, F.,Hayes, M.A.,Turner, N.J. Biocatalysis in Drug Design: Engineered Reductive Aminases (RedAms) Are Used to Access Chiral Building Blocks with Multiple Stereocenters. J.Am.Chem.Soc. 2023 145 22041 22046 8OYK 37834064 Coiled-Coil Domain of Human STIL, L736E Mutant 2023-05-05 2023-10-18 Shamir, M.,Martin, F.J.O.,Woolfson, D.N.,Friedler, A. Molecular Mechanism of STIL Coiled-Coil Domain Oligomerization. Int J Mol Sci 2023 24 0 0 8OYK 37834064 Coiled-Coil Domain of Human STIL, L736E Mutant 2023-05-05 2023-10-18 Shamir, M.,Martin, F.J.O.,Woolfson, D.N.,Friedler, A. Molecular Mechanism of STIL Coiled-Coil Domain Oligomerization. Int J Mol Sci 2023 24 0 0 8OYL 37834064 Coiled-Coil Domain of Human STIL, Q729L Mutant 2023-05-05 2023-10-18 Shamir, M.,Martin, F.J.O.,Woolfson, D.N.,Friedler, A. Molecular Mechanism of STIL Coiled-Coil Domain Oligomerization. Int J Mol Sci 2023 24 0 0 8OYL 37834064 Coiled-Coil Domain of Human STIL, Q729L Mutant 2023-05-05 2023-10-18 Shamir, M.,Martin, F.J.O.,Woolfson, D.N.,Friedler, A. Molecular Mechanism of STIL Coiled-Coil Domain Oligomerization. Int J Mol Sci 2023 24 0 0 8BBZ Crystal Structure of SilF (apo form) 2022-10-14 2023-10-25 Lithgo, R.M.,Carr, S.B.,Quigley, A.M.,Scott, D.J. Crystal Structure of SilF (apo form) To Be Published 0 0 0 0 8BE5 Crystal structure of SOS1-KRasG12V-Nanobody22-Nanobody75 2022-10-21 2023-11-01 Fischer, B.,Wohlkonig, A.,Steyaert, J. ChILL & DisCO to discover Nanobodies that modulate protein-protein interactions and tune the SOS-Ras nucleotide exchange rate To Be Published 0 0 0 0 8BHU Crystal Structure of SilF (Ag(I) form 2022-11-01 2023-11-15 Lithgo, R.M.,Carr, S.B.,Quigley, A.M.,Scott, D.J. Crystal Structure of SilF (apo form) To Be Published 0 0 0 0 8BLJ 38060673 Crystal structure of the ligand-binding domain (LBD) of human iGluR Delta-1 (GluD1), apo state 2022-11-09 2023-11-22 Piot, L.,Heroven, C.,Bossi, S.,Zamith, J.,Malinauskas, T.,Johnson, C.,Wennagel, D.,Stroebel, D.,Charrier, C.,Aricescu, A.R.,Mony, L.,Paoletti, P. GluD1 binds GABA and controls inhibitory plasticity. Science 2023 382 1389 1394 8BN5 38060673 Crystal structure of the ligand-binding domain (LBD) of human iGluR Delta-1 (GluD1) in complex with GABA 2022-11-12 2023-11-22 Piot, L.,Heroven, C.,Bossi, S.,Zamith, J.,Malinauskas, T.,Johnson, C.,Wennagel, D.,Stroebel, D.,Charrier, C.,Aricescu, A.R.,Mony, L.,Paoletti, P. GluD1 binds GABA and controls inhibitory plasticity. Science 2023 382 1389 1394 8PJI 37944866 MLLT1 in complex with compound 10a 2023-06-23 2023-11-22 Raux, B.,Buchan, K.A.,Bennett, J.,Christott, T.,Dowling, M.S.,Farnie, G.,Fedorov, O.,Gamble, V.,Gileadi, C.,Giroud, C.,Huber, K.V.M.,Korczynska, M.,Limberakis, C.,Narayanan, A.,Owen, D.R.,Saez, L.D.,Stock, I.A.,Londregan, A.T. Discovery of PFI-6, a small-molecule chemical probe for the YEATS domain of MLLT1 and MLLT3. Bioorg.Med.Chem.Lett. 2023 98 129546 129546 8Q0T 37948640 Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity 2023-07-29 2023-11-22 Green, S.R.,Wilson, C.,Eadsforth, T.C.,Punekar, A.S.,Tamaki, F.K.,Wood, G.,Caldwell, N.,Forte, B.,Norcross, N.R.,Kiczun, M.,Post, J.M.,Lopez-Roman, E.M.,Engelhart, C.A.,Lukac, I.,Zuccotto, F.,Epemolu, O.,Boshoff, H.I.M.,Schnappinger, D.,Walpole, C.,Gilbert, I.H.,Read, K.D.,Wyatt, P.G.,Baragana, B. Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity. J.Med.Chem. 2023 66 15380 15408 8Q6K 37987253 Human IgD Fab in complex with an orthosteric inhibitor of Phl p 7 2023-08-11 2023-12-06 Vester, S.K.,Davies, A.M.,Beavil, R.L.,Sandhar, B.S.,Beavil, A.J.,Gould, H.J.,Sutton, B.J.,McDonnell, J.M. Expanding the Anti-Phl p 7 Antibody Toolkit: An Anti-Idiotype Nanobody Inhibitor. Antibodies 2023 12 0 0 8BUV HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3 2022-11-30 2023-12-13 Singer, M.R.,Cherepanov, P. HIV-1 Integrase Catalytic Core Domain and C-Terminal Domain in Complex with Allosteric Integrase Inhibitor LEDGIN 3 To Be Published 0 0 0 0 8BV3 38097584 Bacillus subtilis DnaA domain III structure 2022-12-01 2023-12-13 Pelliciari, S.,Bodet-Lefevre, S.,Fenyk, S.,Stevens, D.,Winterhalter, C.,Schramm, F.D.,Pintar, S.,Burnham, D.R.,Merces, G.,Richardson, T.T.,Tashiro, Y.,Hubbard, J.,Yardimci, H.,Ilangovan, A.,Murray, H. The bacterial replication origin BUS promotes nucleobase capture. Nat Commun 2023 14 8339 8339 8CIB 37250041 Structural and functional analysis of the Pseudomonas aeruginosa PA1677 protein 2023-02-09 2023-12-20 Sonnleitner, E.,Bassani, F.,Cianciulli Sesso, A.,Brear, P.,Lilic, B.,Davidovski, L.,Resch, A.,Luisi, B.F.,Moll, I.,Blasi, U. Catabolite repression control protein antagonist, a novel player in Pseudomonas aeruginosa carbon catabolite repression control. Front Microbiol 2023 14 1195558 1195558 8C1K Aurora A kinase in complex with TPX2-inhibitor CAM2602 2022-12-20 2024-01-10 Stockwell, S.,Scott, D.,Fischer, G.,Guarino Almeida, E.,Rooney, T.,Feng, J.,Moschetti, T.,Dagostin, C.,Alcaide-Lopez, A.,Rocaboy, M.,Srinivasan, R.,Asteian, A.,Alza, E.,Blaszczyk, B.,Wang, X.,Rossmann, M.,Perrior, T.,Blundell, T.L.,Spring, D.R.,McKenzie, G.,Abell, C.,Skidmore, J.,Venkitaraman, A.,Hyvonen, M. Selective inhibitors of the Aurora A-TPX2 protein-protein interaction exhibit in vivo efficacy as targeted anti-mitotic agent To Be Published 0 0 0 0 8C28 14-3-3 in complex with PyrinpS208pS242 2022-12-21 2024-01-10 Ottmann, C.,Lau, R. 14-3-3/Pyrin complex To Be Published 0 0 0 0 8OFK 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21) 2023-03-15 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OFK 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21) 2023-03-15 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OH8 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group P 21 21 21) 2023-03-20 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8OH8 37695804 Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group P 21 21 21) 2023-03-20 2024-01-17 Mori, G.,Liuzzi, A.,Ronda, L.,Di Palma, M.,Chegkazi, M.S.,Bui, S.,Garcia-Maya, M.,Ragazzini, J.,Malatesta, M.,Della Monica, E.,Rivetti, C.,Antin, P.B.,Bettati, S.,Steiner, R.A.,Percudani, R. Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism. Mol.Biol.Evol. 2023 40 0 0 8Q5L 38170170 PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2f: 2-(4-(3-((6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile 2023-08-09 2024-01-17 Soukarieh, F.,Mashabi, A.,Richardson, W.,Oton, E.V.,Romero, M.,Dubern, J.F.,Robertson, S.N.,Lucanto, S.,Markham-Lee, Z.,Sou, T.,Kukavica-Ibrulj, I.,Levesque, R.C.,Bergstrom, C.A.S.,Halliday, N.,Kellam, B.,Emsley, J.,Heeb, S.,Williams, P.,Stocks, M.J.,Camara, M. Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections. J.Med.Chem. 2024 67 1008 1023 8BWV Crystal Structure of SilF Cu(I) 2022-12-07 2024-01-24 Lithgo, R.M. SilF structure with Ag(I) and Cu(I) To Be Published 0 0 0 0 8C7P Tagless BtuM in complex with cyanocobalamin 2023-01-16 2024-01-31 Martinez-Felices, J.M.,Slotboom, D.J. Structure of the Thiobacillus denitrificans cobalamin transporter BtuM in complex with cyanocobalamin To Be Published 0 0 0 0 8CEG BAR domain protein FAM92A1 essential for mitochondrial membrane remodeling 2023-02-01 2024-02-21 Kajander, T.,Fudo, S.,Yan, Z.,Zhao, H. BAR domain protein FAM92A1 essential for mitochondrial membrane remodeling To Be Published 0 0 0 0 8CKG Semaphorin-5A TSR 3-4 domains in complex with sulfate 2023-02-15 2024-02-28 Nagy, G.N.,Duman, R.,Harlos, K.,El Omari, K.,Wagner, A.,Jones, E.Y. Semaphorin-5A TSR 3-4 domains in complex with sulfate To Be Published 0 0 0 0 8CKK Semaphorin-5A TSR 3-4 domains in complex with nitrate 2023-02-15 2024-02-28 Nagy, G.N.,Duman, R.,Harlos, K.,El Omari, K.,Wagner, A.,Jones, E.Y. Semaphorin-5A TSR 3-4 domains in complex with nitrate To Be Published 0 0 0 0 8CKM Semaphorin-5A TSR 3-4 domains 2023-02-15 2024-02-28 Nagy, G.N.,Duman, R.,Harlos, K.,El Omari, K.,Wagner, A.,Jones, E.Y. Semaphorin-5A TSR 3-4 domains To Be Published 0 0 0 0 8CM8 Galectin-8 N-terminal carbohydrate recognition domain in complex with 4-(bromophenyl)phthalazinone D-galactal ligand 2023-02-17 2024-02-28 Van Klaveren, S.,Nilsson, N.J. Halogenated Galactal-Phenylphthalazinone Hybrids as Highly Selective Galectin-8N Ligands To Be Published 0 0 0 0 8Q1W 38446458 TtX183B - 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 8Q2A 38446458 TtX122B - A domain of unknown function 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 8QZZ Crystal structure of human eIF2 alpha-gamma complexed with PPP1R15A_420-452 2023-10-30 2024-03-20 Yan, Y.,Shetty, M.,Harding, P.H.,Ron, D. Substrate recruitment via eIF2g enhances catalytic efficiency of a holophosphatase that terminates the Integrated Stress Response To Be Published 0 0 0 0 8OXE 38146842 Inositol 1,3,4-trisphosphate 5/6-kinase 1 from Solanum tuberosum (StITPK1) in complex with ADP/Mg2+ 2023-05-02 2024-03-27 Whitfield, H.L.,Rodriguez, R.F.,Shipton, M.L.,Li, A.W.H.,Riley, A.M.,Potter, B.V.L.,Hemmings, A.M.,Brearley, C.A. Crystal Structure and Enzymology of Solanum tuberosum Inositol Tris/Tetrakisphosphate Kinase 1 ( St ITPK1). Biochemistry 2024 63 42 52 8P1R Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant. 2023-05-12 2024-03-27 Owen, C.D.,Penner, M.,Gascuena, A.N.,Wu, H.,Hernando, P.J.,Monaco, S.,Le Gall, G.,Gardner, R.,Ndeh, D.,Urbanowicz, P.A.,Spencer, D.I.R.,Walsh, M.A.,Angulo, J.,Juge, N. Exploring sequence, structure and function of microbial fucosidases from glycoside hydrolase GH29 family To Be Published 0 0 0 0