3MYR
 
 | | Crystal structure of [NiFe] hydrogenase from Allochromatium vinosum in its Ni-A state | | Descriptor: | CHLORIDE ION, FE3-S4 CLUSTER, Hydrogenase (NiFe) small subunit HydA, ... | | Authors: | Ogata, H, Kellers, P, Lubitz, W. | | Deposit date: | 2010-05-11 | | Release date: | 2010-08-04 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of the [NiFe] hydrogenase from the photosynthetic bacterium Allochromatium vinosum: characterization of the oxidized enzyme (Ni-A state).
J.Mol.Biol., 402, 2010
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4J1R
 | | Crystal Structure of GSK3b in complex with inhibitor 15R | | Descriptor: | (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION, ... | | Authors: | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | | Deposit date: | 2013-02-01 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.702 Å) | | Cite: | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor
To be Published
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1KI4
 | | CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH 5-BROMOTHIENYLDEOXYURIDINE | | Descriptor: | 5-BROMOTHIENYLDEOXYURIDINE, SULFATE ION, THYMIDINE KINASE | | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Visse, R, Summers, W.C, Sanderson, M.R. | | Deposit date: | 1998-05-18 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Proteins, 32, 1998
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4Y5S
 | | Structure of FtmOx1 with a-Ketoglutarate as co-substrate | | Descriptor: | 2-OXOGLUTARIC ACID, COBALT (II) ION, FE (II) ION, ... | | Authors: | Yan, W, Zhang, Y. | | Deposit date: | 2015-02-12 | | Release date: | 2015-11-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.543 Å) | | Cite: | Endoperoxide formation by an alpha-ketoglutarate-dependent mononuclear non-haem iron enzyme.
Nature, 527, 2015
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6MFP
 | | Crystal Structure of the RV305 C1-C2 specific ADCC potent antibody DH677.3 Fab in complex with HIV-1 clade A/E gp120 and M48U1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Tolbert, W.D, Young, B, Pazgier, M. | | Deposit date: | 2018-09-11 | | Release date: | 2019-09-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Boosting with AIDSVAX B/E Enhances Env Constant Region 1 and 2 Antibody-Dependent Cellular Cytotoxicity Breadth and Potency.
J.Virol., 94, 2020
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4J4U
 | | Pentamer SFTSVN | | Descriptor: | Nucleocapsid protein | | Authors: | Jiao, L, Ouyang, S, Liang, M, Niu, F, Shaw, N, Wu, W, Ding, W, Jin, C, Zhu, Y, Zhang, F, Wang, T, Li, C, Zuo, X, Luan, C.H, Li, D, Liu, Z.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Structure of severe Fever with thrombocytopenia syndrome virus nucleocapsid protein in complex with suramin reveals therapeutic potential
J.Virol., 87, 2013
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6LKV
 | | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum | | Descriptor: | CHLORIDE ION, Macrophage migration inhibitory factor, SULFATE ION | | Authors: | Su, Z.M, Tian, X.Y, Li, H.J, Wei, Z.M, Chen, L.F, Ren, H.X, Peng, W.F, Tang, C.T. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional insights into macrophage migration inhibitory factor from Oncomelania hupensis, the intermediate host of Schistosoma japonicum.
Biochem.J., 477, 2020
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7JT4
 | | Crystal Structure of BPTF bromodomain labelled with 5-fluoro-tryptophan | | Descriptor: | Nucleosome-remodeling factor subunit BPTF | | Authors: | Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2020-08-17 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Selectivity, ligand deconstruction, and cellular activity analysis of a BPTF bromodomain inhibitor
Org.Biomol.Chem., 17, 2019
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4IXV
 | | Crystal structure of human Arginase-2 complexed with inhibitor 2d: {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-) | | Descriptor: | Arginase-2, mitochondrial, BENZAMIDINE, ... | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Whitehouse, D, Beckett, P, Van Zandt, M.C, Ji, M.K, Ryder, T, Jagdmann, R, Andreoli, M, Olczak, J, Mazur, M, Czestkowski, W, Piotrowska, W, Schroeter, H, Golebiowski, A, Podjarny, A. | | Deposit date: | 2013-01-28 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis of quaternary alpha-amino acid-based arginase inhibitors via the Ugi reaction.
Bioorg.Med.Chem.Lett., 23, 2013
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4CQ5
 | | Structural Investigations into the Stereochemistry and Activity of a Phenylalanine-2,3-Aminomutase from Taxus chinensis | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, PHENYLALANINE AMINOMUTASE, ... | | Authors: | Wybenga, G.G, Szymanski, W, Wu, B, Feringa, B.L, Janssen, D.B, Dijkstra, B.W. | | Deposit date: | 2014-02-11 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Investigations Into the Stereochemistry and Activity of a Phenylalanine-2,3-Aminomutase from Taxus Chinensis.
Biochemistry, 53, 2014
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4YUN
 | | Multiconformer synchrotron model of CypA at 310 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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5MPD
 | | 26S proteasome in presence of ATP (s1) | | Descriptor: | 26S proteasome complex subunit SEM1, 26S proteasome regulatory subunit RPN1, 26S proteasome regulatory subunit RPN10, ... | | Authors: | Wehmer, M, Rudack, T, Beck, F, Aufderheide, A, Pfeifer, G, Plitzko, J.M, Foerster, F, Schulten, K, Baumeister, W, Sakata, E. | | Deposit date: | 2016-12-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structural insights into the functional cycle of the ATPase module of the 26S proteasome.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7JS8
 | | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | | Descriptor: | (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2020-08-14 | | Release date: | 2021-08-11 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.634 Å) | | Cite: | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity.
J.Med.Chem., 64, 2021
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3S95
 | | Crystal structure of the human LIMK1 kinase domain in complex with staurosporine | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Beltrami, A, Chaikuad, A, Daga, N, Elkins, J.M, Mahajan, P, Savitsky, P, Vollmar, M, Krojer, T, Muniz, J.R.C, Fedorov, O, Allerston, C.K, Yue, W.W, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-05-31 | | Release date: | 2011-07-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of the human LIMK1 kinase domain in complex with staurosporine
To be Published
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4YGJ
 | | NaBr--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | BROMIDE ION, Carbonic anhydrase 2, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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4YDT
 | | Beta1 synthetic solenoid protein | | Descriptor: | beta1 protein | | Authors: | Murray, J.W. | | Deposit date: | 2015-02-23 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension.
Proc.Natl.Acad.Sci.USA, 113, 2016
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4AAS
 | | ATP-triggered molecular mechanics of the chaperonin GroEL | | Descriptor: | 60 KDA CHAPERONIN, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Clare, D.K, Vasishtan, D, Stagg, S, Quispe, J, Farr, G.W, Topf, M, Horwich, A.L, Saibil, H.R. | | Deposit date: | 2011-12-05 | | Release date: | 2012-12-12 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (8.5 Å) | | Cite: | ATP-Triggered Conformational Changes Delineate Substrate-Binding and -Folding Mechanics of the Groel Chaperonin.
Cell(Cambridge,Mass.), 149, 2012
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4YGN
 | | NaI--Interactions between Hofmeister Anions and the Binding Pocket of a Protein | | Descriptor: | Carbonic anhydrase 2, IODIDE ION, ZINC ION | | Authors: | Fox, J.M, Kang, K, Sherman, W, Heroux, A, Sastry, G.M, Baghbanzadeh, M, Lockett, M.R, Whitesides, G.M. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Interactions between Hofmeister Anions and the Binding Pocket of a Protein.
J.Am.Chem.Soc., 137, 2015
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4COX
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4H9N
 | | Complex structure 1 of DAXX/H3.3(sub5)/H4 | | Descriptor: | Death domain-associated protein 6, Histone H3.3, Histone H4, ... | | Authors: | Elsasser, S.J, Huang, H, Lewis, P.W, Chin, J.W, Allis, D.C, Patel, D.J. | | Deposit date: | 2012-09-24 | | Release date: | 2012-10-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | DAXX chaperone envelops an H3.3/H4 dimer dictating H3.3-specific read out
To be Published
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6NNZ
 | | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4 | | Descriptor: | ATP-dependent dethiobiotin synthetase BioD, SULFATE ION, [(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid, ... | | Authors: | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | | Deposit date: | 2019-01-15 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 4
To Be Published
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1XUG
 | | TRYPSIN-BABIM-ZN+2, PH 8.2 | | Descriptor: | BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE, CALCIUM ION, TRYPSIN, ... | | Authors: | Katz, B.A, Clark, J.M, Finer-Moore, J.S, Jenkins, T.E, Johnson, C.R, Rose, M.J, Luong, C, Moore, W.R, Stroud, R.M. | | Deposit date: | 1997-10-10 | | Release date: | 1998-12-16 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
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1XUI
 | | TRYPSIN-KETO-BABIM, ZN+2-FREE, PH 8.2 | | Descriptor: | BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE, CALCIUM ION, SODIUM ION, ... | | Authors: | Katz, B.A, Clark, J.M, Finer-Moore, J.S, Jenkins, T.E, Johnson, C.R, Rose, M.J, Luong, C, Moore, W.R, Stroud, R.M. | | Deposit date: | 1997-10-10 | | Release date: | 1998-11-11 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Design of potent selective zinc-mediated serine protease inhibitors.
Nature, 391, 1998
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1KI3
 | | CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH PENCICLOVIR | | Descriptor: | 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE, SULFATE ION, THYMIDINE KINASE | | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Visse, R, Jarvest, R.L, Summers, W.C, Sanderson, M.R. | | Deposit date: | 1998-05-15 | | Release date: | 1999-05-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Proteins, 32, 1998
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4GTQ
 | | FTase in complex with BMS analogue 12 | | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate, FARNESYL DIPHOSPHATE, Protein farnesyltransferase subunit beta, ... | | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | | Deposit date: | 2012-08-29 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of Selective, Potent RabGGTase Inhibitors
J.Med.Chem., 55, 2012
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