5HM6
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6WR0
| Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog | Descriptor: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | Deposit date: | 2020-04-29 | Release date: | 2021-05-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 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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8CI7
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4U79
| Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | Descriptor: | Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide | Authors: | Mohr, C. | Deposit date: | 2014-07-30 | Release date: | 2014-10-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability. Acs Med.Chem.Lett., 6, 2015
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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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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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6X3A
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6X39
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6X38
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4U8W
| HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2014-08-05 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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4UAI
| Crystal structure of CXCL12 in complex with inhibitor | Descriptor: | 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea, SULFATE ION, Stromal cell-derived factor 1 | Authors: | Smith, E.W, Chen, Y. | Deposit date: | 2014-08-09 | Release date: | 2014-11-12 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Analysis of a Novel Small Molecule Ligand Bound to the CXCL12 Chemokine. J.Med.Chem., 57, 2014
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4UBA
| Low-salt structure of protein kinase CK2 catalytic subunit with 4'-carboxy-6,8-bromo-flavonol (FLC26) | Descriptor: | 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid, Casein kinase II subunit alpha | Authors: | Niefind, K, Bischoff, N, Guerra, B, Golub, A, Issinger, O.-G. | Deposit date: | 2014-08-12 | Release date: | 2015-07-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.995 Å) | Cite: | A Note of Caution on the Role of Halogen Bonds for Protein Kinase/Inhibitor Recognition Suggested by High- And Low-Salt CK2 alpha Complex Structures. Acs Chem.Biol., 10, 2015
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8D6E
| Crystal Structure of Human Myt1 Kinase domain Bounded with RP-6306 | Descriptor: | (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ... | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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5HUG
| The crystal structure of neuraminidase from A/American green-winged teal/Washington/195750/2014 influenza virus | 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, CALCIUM ION, ... | Authors: | Yang, H, Carney, P.J, Guo, Z, Chang, J.C, Stevens, J. | Deposit date: | 2016-01-27 | Release date: | 2016-04-13 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Molecular Characterizations of Surface Proteins Hemagglutinin and Neuraminidase from Recent H5Nx Avian Influenza Viruses. J.Virol., 90, 2016
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5HLL
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8D6D
| Crystal Structure of Human Myt1 Kinase domain Bounded with compound 39 | Descriptor: | (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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5HLP
| X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 | Descriptor: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | Deposit date: | 2016-01-15 | Release date: | 2016-05-25 | Last modified: | 2016-07-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects. Acs Chem.Biol., 11, 2016
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8D6F
| Crystal Structure of Human Myt1 Kinase domain Bounded with Eph receptor inhibitor / compound 41 | Descriptor: | (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, SULFATE ION | Authors: | Pau, V.P.T, Mao, D.Y.L, Mader, P, Orlicky, S, Sicheri, F. | Deposit date: | 2022-06-06 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306. J.Med.Chem., 65, 2022
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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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5HLX
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5HYP
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5HMV
| Re refinement of 4mwk. | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Helliwell, J.R. | Deposit date: | 2016-01-17 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.98 Å) | Cite: | Comment on "Structural dynamics of cisplatin binding to histidine in a protein" [Struct. Dyn. 1, 034701 (2014)]. Struct Dyn, 3, 2016
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5HYT
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