6PZZ
 
 | | CryoEM derived model of NA-80 Fab in complex with N9 Shanghai2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NA-80 fragment antibody heavy chain, ... | | Authors: | Ward, A.B, Turner, H.L, Zhu, X. | | Deposit date: | 2019-08-01 | | Release date: | 2019-12-04 | | Last modified: | 2023-04-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural Basis of Protection against H7N9 Influenza Virus by Human Anti-N9 Neuraminidase Antibodies.
Cell Host Microbe, 26, 2019
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6PTA
 | | Crystal structure of the ARF family small GTPase ARF1 from Candida albicans in complex with GDP | | Descriptor: | ADP-ribosylation factor, GUANOSINE-5'-DIPHOSPHATE | | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-07-15 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of the ARF family small GTPase ARF1 from Candida albicans in complex with GDP
To Be Published
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3LB1
 | | Two-site competitive inhibition in dehaloperoxidase-hemoglobin | | Descriptor: | 4-IODOPHENOL, Dehaloperoxidase A, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | de Serrano, V.S, Franzen, S, Thompson, M.K, Davis, M.F, Niccoletti, F.P, Howes, B.D, Smulevich, G. | | Deposit date: | 2010-01-07 | | Release date: | 2010-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Internal binding of halogenated phenols in dehaloperoxidase-hemoglobin inhibits peroxidase function.
Biophys.J., 99, 2010
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3LHJ
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2010-01-22 | | Release date: | 2010-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase.
J.Med.Chem., 53, 2010
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8TGT
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6PTP
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | | Descriptor: | HIV-1 Protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | | Authors: | Kovalevsky, A, Das, A. | | Deposit date: | 2019-07-16 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | | Cite: | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Acs Omega, 5, 2020
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3LIQ
 | | Crystal Structure of HTLV protease complexed with the inhibitor, KNI-10673 | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LJO
 | | Bovine trypsin in complex with UB-THR 11 | | Descriptor: | (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Wegscheid-Gerlach, C, Heine, A, Klebe, G. | | Deposit date: | 2010-01-26 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties.
J.Mol.Biol., 405, 2011
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3LFS
 | | Crystal structure of CDK2 with SAR37, an aminoindazole type inhibitor | | Descriptor: | Cell division protein kinase 2, N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide | | Authors: | Dreyer, M.K, Wendt, K.U, Schimanski-Breves, S, Loenze, P. | | Deposit date: | 2010-01-18 | | Release date: | 2010-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2.
Bioorg.Med.Chem.Lett., 20, 2010
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4XRJ
 | | Crystal structure of ERK2 in complex with an inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine, SULFATE ION | | Authors: | Gelin, M, Allemand, F, Labesse, G, Guichou, J.F. | | Deposit date: | 2015-01-21 | | Release date: | 2015-08-12 | | Last modified: | 2015-08-19 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71, 2015
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3LGU
 | | Y162A mutant of the DegS-deltaPDZ protease | | Descriptor: | Protease degS | | Authors: | Sohn, J, Grant, R.A, Sauer, R.T. | | Deposit date: | 2010-01-21 | | Release date: | 2010-08-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Allostery is an intrinsic property of the protease domain of DegS: implications for enzyme function and evolution.
J.Biol.Chem., 285, 2010
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3LH4
 | | Crystal Structure of Sialostatin L2 | | Descriptor: | GLYCEROL, SULFATE ION, Secreted cystatin | | Authors: | Andersen, J.F, Kotsyfakis, M, Salat, J, Horka, H. | | Deposit date: | 2010-01-21 | | Release date: | 2010-09-29 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The crystal structures of two salivary cystatins from the tick Ixodes scapularis and the effect of these inhibitors on the establishment of Borrelia burgdorferi infection in a murine model.
Mol.Microbiol., 77, 2010
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3L8X
 | | P38 alpha kinase complexed with a pyrazolo-pyrimidine based inhibitor | | Descriptor: | Mitogen-activated protein kinase 14, N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Authors: | Sack, J.S. | | Deposit date: | 2010-01-04 | | Release date: | 2010-03-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Pyrazolo-Pyrimidines: A Novel Heterocyclic Scaffold for Potent and Selective P38 Alpha Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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3LHB
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8THO
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3LIY
 | | crystal structure of HTLV protease complexed with Statine-containing peptide inhibitor | | Descriptor: | DI(HYDROXYETHYL)ETHER, Protease, statine-containing inhibitor | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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6PWH
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6Q2C
 | | Domain-swapped dimer of Acanthamoeba castellanii CYP51 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Obtusifoliol 14alphademethylase, ... | | Authors: | Sharma, V, Podust, L.M. | | Deposit date: | 2019-08-07 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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4YDG
 | | Crystal structure of compound 10 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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6Q3C
 | | CDK2 in complex with FragLite1 | | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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4YE3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A | | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-02-23 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
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6PYA
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6PYF
 | | Sex Hormone-binding globulin mutant E176K in complex with Estradiol | | Descriptor: | CALCIUM ION, ESTRADIOL, Sex hormone-binding globulin | | Authors: | Round, P.W, Wu, T.S, Das, S, Van Petegem, F. | | Deposit date: | 2019-07-29 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity.
J.Biol.Chem., 295, 2020
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4YEP
 | | L4b Domain of Human Laminin alpha-2 | | Descriptor: | 1,2-ETHANEDIOL, Laminin subunit alpha-2 | | Authors: | Toot, M, Gat, Y, Fass, D. | | Deposit date: | 2015-02-24 | | Release date: | 2015-05-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Laminin L4 domain structure resembles adhesion modules in ephrin receptor and other transmembrane glycoproteins.
Febs J., 282, 2015
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4Y3R
 | | Endothiapepsin in complex with fragment 306 | | Descriptor: | 2-chlorobenzyl carbamimidothioate, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Wang, X, Heine, A, Klebe, G. | | Deposit date: | 2015-02-10 | | Release date: | 2016-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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