6HGH
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5DGW
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![BU of 5dgw by Molmil](/molmil-images/mine/5dgw) | Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand | 分子名称: | (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Pol protein, ... | 著者 | Agniswamy, J, Wang, Y.-F, Weber, I.T. | 登録日 | 2015-08-28 | 公開日 | 2015-10-28 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands. Org.Biomol.Chem., 13, 2015
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5DGZ
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![BU of 5dgz by Molmil](/molmil-images/mine/5dgz) | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors | 分子名称: | (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | 著者 | Murray, J.M, Wallweber, H, Steffek, M. | 登録日 | 2015-08-29 | 公開日 | 2015-10-28 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.502 Å) | 主引用文献 | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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6HK4
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![BU of 6hk4 by Molmil](/molmil-images/mine/6hk4) | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | 分子名称: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | 登録日 | 2018-09-05 | 公開日 | 2019-07-17 | 最終更新日 | 2019-08-21 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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8AZR
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![BU of 8azr by Molmil](/molmil-images/mine/8azr) | KRAS in complex with precursor 1 | 分子名称: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | 著者 | Boettcher, J, Herdeis, L. | 登録日 | 2022-09-06 | 公開日 | 2023-06-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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5DHJ
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![BU of 5dhj by Molmil](/molmil-images/mine/5dhj) | PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine) | 分子名称: | 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | 著者 | Murray, J.M, Wallweber, H. | 登録日 | 2015-08-31 | 公開日 | 2015-10-28 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.457 Å) | 主引用文献 | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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8AZV
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![BU of 8azv by Molmil](/molmil-images/mine/8azv) | KRAS in complex with BI-2865 | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | 著者 | Boettcher, J, Herdeis, L. | 登録日 | 2022-09-06 | 公開日 | 2023-06-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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3D21
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![BU of 3d21 by Molmil](/molmil-images/mine/3d21) | Crystal structure of a poplar wild-type thioredoxin h, PtTrxh4 | 分子名称: | Thioredoxin H-type | 著者 | Koh, C.S, Didierjean, C, Corbier, C, Rouhier, N, Jacquot, J.P, Gelhaye, E. | 登録日 | 2008-05-07 | 公開日 | 2008-07-01 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | An Atypical Catalytic Mechanism Involving Three Cysteines of Thioredoxin. J.Biol.Chem., 283, 2008
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3D2K
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![BU of 3d2k by Molmil](/molmil-images/mine/3d2k) | Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with [7-(2-{2-[3-(3-chloro-phenyl)-ureido]-thiazol-5-yl}-ethylamino)-pyrazolo[4,3-d]pyrimidin-1-yl]-acetic acid | 分子名称: | (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid, serine/threonine kinase 6 | 著者 | Elling, R.A, Oslob, J.D, Yu, C, Romanowski, M.J. | 登録日 | 2008-05-08 | 公開日 | 2009-05-12 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of Aurora-A-selective inhibitors To be Published
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5DI1
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![BU of 5di1 by Molmil](/molmil-images/mine/5di1) | MAP4K4 in complex with an inhibitor | 分子名称: | 4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol, Mitogen-activated protein kinase kinase kinase kinase 4 | 著者 | Liu, S. | 登録日 | 2015-08-31 | 公開日 | 2016-01-13 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Discovery of an in Vivo Tool to Establish Proof-of-Concept for MAP4K4-Based Antidiabetic Treatment. Acs Med.Chem.Lett., 6, 2015
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6U22
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![BU of 6u22 by Molmil](/molmil-images/mine/6u22) | Crystal structure of SFTI-triazole inhibitor in complex with beta-trypsin | 分子名称: | 1-methyl-1H-1,2,3-triazole, CALCIUM ION, Cationic trypsin, ... | 著者 | White, A.M, King, G.J, Durek, T, Craik, D.J. | 登録日 | 2019-08-19 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. Angew.Chem.Int.Ed.Engl., 59, 2020
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8AZX
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![BU of 8azx by Molmil](/molmil-images/mine/8azx) | KRAS-G12C in complex with BI-2865 | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | 著者 | Boettcher, J, Herdeis, L. | 登録日 | 2022-09-06 | 公開日 | 2023-06-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZY
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![BU of 8azy by Molmil](/molmil-images/mine/8azy) | KRAS-G12D in complex with BI-2865 | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | 著者 | Boettcher, J, Herdeis, L. | 登録日 | 2022-09-06 | 公開日 | 2023-06-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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6HKR
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![BU of 6hkr by Molmil](/molmil-images/mine/6hkr) | Human Cellular Retinoic Acid Binding Protein II (CRABPII) with bound synthetic retinoid DC271. | 分子名称: | 1,2-ETHANEDIOL, 4-[2-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)ethynyl]benzoic acid, Cellular retinoic acid-binding protein 2, ... | 著者 | Tomlinson, C, Chisholm, D, Whiting, A, Pohl, E. | 登録日 | 2018-09-07 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Novel Fluorescence Competition Assay for Retinoic Acid Binding Proteins. ACS Med Chem Lett, 9, 2018
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8B00
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![BU of 8b00 by Molmil](/molmil-images/mine/8b00) | KRAS-G13D in complex with BI-2865 | 分子名称: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | 著者 | Boettcher, J, Herdeis, L. | 登録日 | 2022-09-06 | 公開日 | 2023-06-07 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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6U2U
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3D5V
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5CU2
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![BU of 5cu2 by Molmil](/molmil-images/mine/5cu2) | Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound | 分子名称: | 2-hydroxy-5-methylbenzoic acid, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | 登録日 | 2015-07-24 | 公開日 | 2016-11-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.705 Å) | 主引用文献 | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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5CVH
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![BU of 5cvh by Molmil](/molmil-images/mine/5cvh) | Crystal Structure of CK2alpha | 分子名称: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | 著者 | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | 登録日 | 2015-07-26 | 公開日 | 2016-07-27 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.848 Å) | 主引用文献 | Specific inhibition of CK2 alpha from an anchor outside the active site. Chem Sci, 7, 2016
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3D96
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5D8J
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6HBK
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![BU of 6hbk by Molmil](/molmil-images/mine/6hbk) | Echovirus 18 Open particle without one pentamer | 分子名称: | Echovirus 18 capsid protein 1, Echovirus 18 capsid protein 2, Echovirus 18 capsid protein 3 | 著者 | Buchta, D, Fuzik, T, Hrebik, D, Levdansky, Y, Moravcova, J, Plevka, P. | 登録日 | 2018-08-10 | 公開日 | 2019-03-20 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Enterovirus particles expel capsid pentamers to enable genome release. Nat Commun, 10, 2019
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3DB6
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![BU of 3db6 by Molmil](/molmil-images/mine/3db6) | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902 | 分子名称: | 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea, Polo-like kinase 1 | 著者 | Elling, R.A, Fucini, R.V, Zhu, J, Barr, K.J, Romanowski, M.J. | 登録日 | 2008-05-30 | 公開日 | 2008-08-19 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Structure of the Brachydanio rerio Polo-like kinase 1 (Plk1) catalytic domain in complex with an extended inhibitor targeting the adaptive pocket of the enzyme. Acta Crystallogr.,Sect.F, 64, 2008
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3DBE
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8AA7
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![BU of 8aa7 by Molmil](/molmil-images/mine/8aa7) | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment | 分子名称: | 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Snee, M, Katariya, M, Levy, C, Leys, D. | 登録日 | 2022-06-30 | 公開日 | 2023-07-12 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment To Be Published
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