6WZP
| The crystal structure of 4-vinylbenzoate-bound T252A mutant CYP199A4 | Descriptor: | 4-ethenylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | Deposit date: | 2020-05-14 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme Acs Catalysis, 11, 2021
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6X0S
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6X0T
| Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) | Descriptor: | (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide, Coagulation factor XII, SULFATE ION | Authors: | Orth, P. | Deposit date: | 2020-05-17 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.388 Å) | Cite: | Structure of human plasma factor XIIa in complex with (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide (compound 8h) To Be Published
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6X3A
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6OGS
| X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with GRL-001 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-04-03 | Release date: | 2020-04-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6WW0
| Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog | Descriptor: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | Deposit date: | 2020-05-07 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site. J.Biol.Chem., 299, 2023
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6X39
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6X38
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5WRB
| Crystal structure of hen egg-white lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Sugahara, M, Suzuki, M, Masuda, T, Inoue, S, Nango, E. | Deposit date: | 2016-12-01 | Release date: | 2017-12-20 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.013 Å) | Cite: | Hydroxyethyl cellulose matrix applied to serial crystallography Sci Rep, 7, 2017
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5WSL
| Structural studies of keratinase from Meiothermus taiwanensis WR-220 | Descriptor: | CALCIUM ION, SULFATE ION, keratinase | Authors: | Ho, M.C, Wu, S.H, Chen, M.Y, Tu, I.F. | Deposit date: | 2016-12-07 | Release date: | 2017-10-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The discovery of novel heat-stable keratinases from Meiothermus taiwanensis WR-220 and other extremophiles Sci Rep, 7, 2017
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6OY1
| HIV-1 Protease NL4-3 WT in Complex with LR2-26 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-05-14 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. J.Med.Chem., 62, 2019
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6OYR
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-002 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-05-15 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6O5A
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6O6Q
| Crystal structure of Cka1p, a casein kinase 2 alpha ortholog from Candida albicans | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Casein kinase 2 catalytic subunit, ... | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-03-07 | Release date: | 2019-04-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of Cka1p, a casein kinase 2 alpha ortholog from Candida albicans To Be Published
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6WIG
| Structure of STENOFOLIA Protein HD domain bound with DNA | Descriptor: | DNA (5'-D(P*CP*TP*TP*GP*AP*AP*TP*AP*AP*AP*TP*CP*AP*TP*TP*AP*AP*TP*TP*TP*GP*C)-3'), DNA (5'-D(P*GP*CP*AP*AP*AP*TP*TP*AP*AP*TP*GP*AP*TP*TP*TP*AP*TP*TP*CP*AP*AP*G)-3'), STENOFOLIA | Authors: | Deng, J, Peng, S, Pathak, P. | Deposit date: | 2020-04-09 | Release date: | 2021-08-11 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the unique tetrameric STENOFOLIA homeodomain bound with target promoter DNA. Acta Crystallogr D Struct Biol, 77, 2021
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5WXT
| Crystal structure of uPA-S195A in complex with S2444 | Descriptor: | (2R)-N-[2-[[(2S)-1-[[4-[bis(oxidanyl)amino]phenyl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide, Urokinase-type plasminogen activator chain B | Authors: | Jiang, L, Huang, M. | Deposit date: | 2017-01-08 | Release date: | 2018-07-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of uPA-S195A in complex with S2444 To Be Published
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5WDR
| Choanoflagellate Salpingoeca rosetta Ras with GMP-PNP | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ras protein, ... | Authors: | Kondo, Y, Gee, C.L, Kuriyan, J. | Deposit date: | 2017-07-05 | Release date: | 2017-07-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Deconstruction of the Ras switching cycle through saturation mutagenesis. Elife, 6, 2017
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6OYD
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-004 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | Authors: | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2019-05-14 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity. Sci Rep, 10, 2020
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6OD5
| Human TCF4 C-terminal bHLH domain in Complex with 12-bp Oligonucleotide Containing E-box Sequence with 5-carboxylcytosines | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*AP*(1CC)P*GP*CP*AP*CP*GP*TP*GP*(1CC)P*G)-3'), ... | Authors: | Horton, J.R, Cheng, X, Yang, J. | Deposit date: | 2019-03-25 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural basis for preferential binding of human TCF4 to DNA containing 5-carboxylcytosine. Nucleic Acids Res., 47, 2019
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6WEB
| Multi-Hit SFX using MHz XFEL sources | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Holmes, S, Darmanin, C, Abbey, B. | Deposit date: | 2020-04-01 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers. Nat Commun, 13, 2022
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6WGO
| The interaction of dichlorido(3-(anthracen-9-ylmethyl)-1-methylimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL after 1 week | Descriptor: | ACETATE ION, Lysozyme, SODIUM ION, ... | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | Deposit date: | 2020-04-06 | Release date: | 2021-10-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Anthracenyl Functionalization of Half-Sandwich Carbene Complexes: In Vitro Anticancer Activity and Reactions with Biomolecules. Inorg.Chem., 60, 2021
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6WEC
| Multi-Hit SFX using MHz XFEL sources | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Holmes, S, Darmanin, C, Abbey, B. | Deposit date: | 2020-04-01 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers. Nat Commun, 13, 2022
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6WS4
| Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Tran, T.H, Simanshu, D.K. | Deposit date: | 2020-04-30 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Allosteric regulation of switch-II domain controls KRAS oncogenicity. Cancer Res., 2023
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5WHA
| KRas G12V, bound to GDP and miniprotein 225-11 | Descriptor: | CALCIUM ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Shim, S.Y, McGee, J.H, Lee, S.-J, Verdine, G.L. | Deposit date: | 2017-07-16 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Exceptionally high-affinity Ras binders that remodel its effector domain. J. Biol. Chem., 293, 2018
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6WS2
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