3NEW
 
 | | p38-alpha complexed with Compound 10 | | 分子名称: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | | 著者 | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | | 登録日 | 2010-06-09 | | 公開日 | 2010-12-01 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases.
Acs Chem.Biol., 6, 2011
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7RWE
 | | Crystal structure of CDK2 liganded with compound GPHR787 | | 分子名称: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-08-19 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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9BHK
 | | MerTK in complex with small molecule inhibitor 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide | | 分子名称: | 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, CHLORIDE ION, Tyrosine-protein kinase Mer | | 著者 | Jakob, C.G, Gurbani, D, Qiu, W. | | 登録日 | 2024-04-20 | | 公開日 | 2024-10-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.106 Å) | | 主引用文献 | Discovery of Potent Azetidine-Benzoxazole MerTK Inhibitors with In Vivo Target Engagement.
J.Med.Chem., 67, 2024
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7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-08-23 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S4T
 | | Crystal structure of CDK2 liganded with compound EF2252 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-09 | | 公開日 | 2022-09-21 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-15 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-17 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7PAZ
 | | REDUCED MUTANT P80I PSEUDOAZURIN FROM A. FAECALIS | | 分子名称: | COPPER (II) ION, PSEUDOAZURIN | | 著者 | Adman, E.T, Libeu, C.A.P. | | 登録日 | 1997-02-21 | | 公開日 | 1997-08-20 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Site-directed mutants of pseudoazurin: explanation of increased redox potentials from X-ray structures and from calculation of redox potential differences.
Biochemistry, 36, 1997
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4ZJR
 | | RORgamma in complex with inverse agonist 48 | | 分子名称: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | | 著者 | Marcotte, D.J. | | 登録日 | 2015-04-29 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
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4ZOM
 | | RORgamma in complex with inverse agonist 4j. | | 分子名称: | N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma | | 著者 | Marcotte, D.J. | | 登録日 | 2015-05-06 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
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1KLJ
 | | Crystal structure of uninhibited factor VIIa | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, factor VIIa | | 著者 | Sichler, K, Banner, D, D'Arcy, A, Hopfner, K.P, Huber, R, Bode, W, Kresse, G.B, Kopetzki, E, Brandstetter, H. | | 登録日 | 2001-12-12 | | 公開日 | 2002-10-09 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | | 主引用文献 | Crystal structures of uninhibited factor VIIa link its cofactor and substrate-assisted activation to specific interactions.
J.Mol.Biol., 322, 2002
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8QHF
 | | Corynebacterium glutamicum mycoloyltransferase C acyl-enzyme intermediate | | 分子名称: | (2~{S},3~{R})-2-pentyloctane-1,3-diol, CHLORIDE ION, Cmt1, ... | | 著者 | Li de la Sierra-Gallay, I, Lesur, E. | | 登録日 | 2023-09-08 | | 公開日 | 2025-02-12 | | 最終更新日 | 2025-03-19 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Synthetic mycolates derivatives to decipher protein mycoloylation, a unique post-translational modification in bacteria.
J.Biol.Chem., 301, 2025
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7RFB
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7RFC
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8H53
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6CHW
 | | Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | | 著者 | Larsen, N.A. | | 登録日 | 2018-02-23 | | 公開日 | 2018-03-21 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer.
Cancer Discov, 8, 2018
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6WKW
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-07 | | 公開日 | 2018-04-11 | | 最終更新日 | 2025-02-26 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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5TX5
 | | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | | 分子名称: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | 著者 | Campobasso, N, Ward, P, Thrope, J. | | 登録日 | 2016-11-15 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
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6EXQ
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | 分子名称: | (3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | 著者 | Dietzel, U, Kisker, C. | | 登録日 | 2017-11-08 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6F06
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-8-(azetidin-3-yl)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | 分子名称: | (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, CHLORIDE ION, Cathepsin L1, ... | | 著者 | Kuglstatter, A, Stihle, M. | | 登録日 | 2017-11-17 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6MQN
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1DCC
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6MQG
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