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7XIU	Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester Descriptor: MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... Authors: Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. Deposit date: 2022-04-14 Release date: 2022-04-27 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.09 Å) Cite: Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
7XIT	Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester Descriptor: MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... Authors: Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. Deposit date: 2022-04-14 Release date: 2022-04-27 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.18 Å) Cite: Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
8PGB	Crystal structure of the metallo-beta-lactamase VIM1 with 2850 Descriptor: 3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-7-[(1~{S})-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.34 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2850 To Be Published
8DBA	Crystal structure of dodecameric KaiC Descriptor: ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC, MAGNESIUM ION Authors: Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. Deposit date: 2022-06-14 Release date: 2023-03-22 Last modified: 2024-12-25 Method: X-RAY DIFFRACTION (3.5 Å) Cite: From primordial clocks to circadian oscillators. Nature, 616, 2023
7XJ7	Crystal structure of engineered HIV-1 Reverse Transcriptase RNase H domain complexed with nitrofuran methoxy(methoxycarbonyl)phenyl ester Descriptor: MANGANESE (II) ION, Reverse Transcriptase RNase H domain, ZINC ION, ... Authors: Lu, H, Komukai, Y, Usami, K, Guo, Y, Qiao, X, Nukaga, M, Hoshino, T. Deposit date: 2022-04-15 Release date: 2022-04-27 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Computational and Crystallographic Analysis of Binding Structures of Inhibitory Compounds for HIV-1 RNase H Activity. J.Chem.Inf.Model., 62, 2022
8PGQ	Crystal structure of the metallo-beta-lactamase VIM1 with 3225 Descriptor: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3225 To Be Published
8PGE	Crystal structure of the metallo-beta-lactamase VIM1 with 2936 Descriptor: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.29 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2936 To Be Published
8PGU	Crystal structure of the metallo-beta-lactamase VIM1 with 3394 Descriptor: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.62 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3394 To Be Published
8PT3	ERK2 covelently bound to RU77 cyclohexenone based inhibitor Descriptor: GLYCEROL, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... Authors: Sok, P, Poti, A, Remenyi, A. Deposit date: 2023-07-13 Release date: 2024-07-24 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Targeting a key protein-protein interaction surface on mitogen-activated protein kinases by a precision-guided warhead scaffold. Nat Commun, 15, 2024
8PG8	Crystal structure of the metallo-beta-lactamase VIM1 with 2816 Descriptor: 7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.28 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2816 To Be Published
8PGK	Crystal structure of the metallo-beta-lactamase VIM1 with 3016 Descriptor: 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.24 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3016 To Be Published
6UXM	Crystal structure of BAK core domain BH3-groove-dimer in complex with E. coli lipid Descriptor: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Bcl-2 homologous antagonist/killer Authors: Cowan, A.D, Colman, P.M, Czabotar, P.E. Deposit date: 2019-11-07 Release date: 2020-09-02 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.49 Å) Cite: BAK core dimers bind lipids and can be bridged by them. Nat.Struct.Mol.Biol., 27, 2020
6Q9L	HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone Authors: Kallen, J. Deposit date: 2018-12-18 Release date: 2019-05-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.13 Å) Cite: Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes. Chemmedchem, 14, 2019
8PG2	Crystal structure of the metallo-beta-lactamase VIM1 with 2728 Descriptor: 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2728 To Be Published
8PGJ	Crystal structure of the metallo-beta-lactamase VIM1 with 2985 Descriptor: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2985 To Be Published
8PH3	Crystal structure of the metallo-beta-lactamase VIM1 with 3747 Descriptor: 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.09 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3747 To Be Published
5TMZ	Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,17S)-16-(3-methoxybenzyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol Descriptor: (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol, Estrogen receptor, Nuclear receptor coactivator 2 Authors: Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. Deposit date: 2016-10-13 Release date: 2017-01-18 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.207 Å) Cite: Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
8PG3	Crystal structure of the metallo-beta-lactamase VIM1 with 2729 Descriptor: 7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.26 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2729 To Be Published
6V1F	Crystal structure of the bromodomain of human BRD7 bound to BI9564 Descriptor: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7 Authors: Chan, A, Karim, M.R, Schonbrunn, E. Deposit date: 2019-11-20 Release date: 2020-03-11 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2 Å) Cite: Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
5TNH	Crystal structure of the E153Q mutant of the CFTR inhibitory factor Cif containing the adducted 17,18-EpETE hydrolysis intermediate Descriptor: (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid, CFTR inhibitory factor Authors: Hvorecny, K.L, Madden, D.R. Deposit date: 2016-10-14 Release date: 2017-10-11 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Active-Site Flexibility and Substrate Specificity in a Bacterial Virulence Factor: Crystallographic Snapshots of an Epoxide Hydrolase. Structure, 25, 2017
8PGN	Crystal structure of the metallo-beta-lactamase VIM1 with 3169 Descriptor: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3169 To Be Published
8PGA	Crystal structure of the metallo-beta-lactamase VIM1 with 2818 Descriptor: 7-[(1~{S})-1-[5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.19 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2818 To Be Published
8PGP	Crystal structure of the metallo-beta-lactamase VIM1 with 3193 Descriptor: 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (0.97 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 3193 To Be Published
4X4O	Crystal structure of the A.fulgidus CCA-adding enzyme in complex with a G70A arginyl-tRNA minihelix and CTP Descriptor: CCA-adding enzyme, CYTIDINE-5'-TRIPHOSPHATE, G70A tRNA minihelix, ... Authors: Kuhn, C.-D, Joshua-Tor, L. Deposit date: 2014-12-03 Release date: 2015-02-11 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (3.201 Å) Cite: On-Enzyme Refolding Permits Small RNA and tRNA Surveillance by the CCA-Adding Enzyme. Cell, 160, 2015
8PG7	Crystal structure of the metallo-beta-lactamase VIM1 with 2755 Descriptor: 7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION Authors: Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. Deposit date: 2023-06-18 Release date: 2024-07-10 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Crystal structure of the metallo-beta-lactamase VIM1 with 2755 To Be Published

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