6AUQ
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![BU of 6auq by Molmil](/molmil-images/mine/6auq) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine | 分子名称: | 4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-09-01 | 公開日 | 2018-07-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
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6JIB
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![BU of 6jib by Molmil](/molmil-images/mine/6jib) | Human MTHFD2 in complex with DS44960156 | 分子名称: | 4-(5-oxo-1,5-dihydro-2H-[1]benzopyrano[3,4-c]pyridine-3(4H)-carbonyl)benzoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | 著者 | Suzuki, M, Matsui, Y, Kawai, J. | 登録日 | 2019-02-20 | 公開日 | 2019-06-05 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold. Acs Med.Chem.Lett., 10, 2019
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6BVY
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![BU of 6bvy by Molmil](/molmil-images/mine/6bvy) | SFTI-HFRW-4 | 分子名称: | Trypsin inhibitor 1 HFRW-4 | 著者 | Schroeder, C.I, White, A. | 登録日 | 2017-12-14 | 公開日 | 2018-04-18 | 最終更新日 | 2023-11-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1. J. Med. Chem., 61, 2018
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6YZM
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![BU of 6yzm by Molmil](/molmil-images/mine/6yzm) | Carborane nido-pentyl-sulfonamide in complex with CA IX mimic | 分子名称: | Carbonic anhydrase 2, Carborane nido-pentyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6YZQ
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![BU of 6yzq by Molmil](/molmil-images/mine/6yzq) | Carborane closo-butyl-sulfonamide in complex with CA II | 分子名称: | Carbonic anhydrase 2, Carborane closo-butyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6YZX
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![BU of 6yzx by Molmil](/molmil-images/mine/6yzx) | Carborane nido-hexyl-sulfonamide in complex with CA II | 分子名称: | Carbonic anhydrase 2, Carborane nido-hexyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6JID
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![BU of 6jid by Molmil](/molmil-images/mine/6jid) | Human MTHFD2 in complex with Compound 1 | 分子名称: | 5-(4-oxo-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6(4H)-carbonyl)-1,3-dihydro-2H-2lambda~6~,1-benzothiazole-2,2-dione, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | 著者 | Suzuki, M, Matsui, Y, Matsuhashi, N, Kawai, J. | 登録日 | 2019-02-20 | 公開日 | 2019-06-05 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure-Based Design and Synthesis of an Isozyme-Selective MTHFD2 Inhibitor with a Tricyclic Coumarin Scaffold. Acs Med.Chem.Lett., 10, 2019
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6YZN
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![BU of 6yzn by Molmil](/molmil-images/mine/6yzn) | Closo-carborane butyl-sulfonamide in complex with CA IX mimic | 分子名称: | Carbonic anhydrase 2, Carborane closo-butyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6YZT
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![BU of 6yzt by Molmil](/molmil-images/mine/6yzt) | Closo-carborane propyl-sulfonamide in complex with CA II | 分子名称: | Carbonic anhydrase 2, Carborane propyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6Z04
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![BU of 6z04 by Molmil](/molmil-images/mine/6z04) | Nido-carborane butyl-sulfonamide in complex with CA IX mimic | 分子名称: | Carbonic anhydrase 2, Carborane nido-butyl-sulfonamide, ZINC ION | 著者 | Kugler, M, Brynda, J, Pospisilova, K, Rezacova, P. | 登録日 | 2020-05-07 | 公開日 | 2020-10-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX. J Enzyme Inhib Med Chem, 35, 2020
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6IMX
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![BU of 6imx by Molmil](/molmil-images/mine/6imx) | Crystal structure of V30M mutated transthyretin in complex with 18-Crown-6 | 分子名称: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Transthyretin | 著者 | Yokoyama, T, Kosaka, Y, Matsumoto, K, Kitakami, R, Nabeshima, Y, Mizuguchi, M. | 登録日 | 2018-10-24 | 公開日 | 2019-03-13 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Crown Ethers as Transthyretin Amyloidogenesis Inhibitors. J. Med. Chem., 62, 2019
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6Q4R
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![BU of 6q4r by Molmil](/molmil-images/mine/6q4r) | High-resolution crystal structure of ERAP1 with bound phosphinic transition-state analogue inhibitor | 分子名称: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Giastas, P, Neu, M, Rowland, P, Stratikos, E. | 登録日 | 2018-12-06 | 公開日 | 2019-04-10 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | High-Resolution Crystal Structure of Endoplasmic Reticulum Aminopeptidase 1 with Bound Phosphinic Transition-State Analogue Inhibitor. Acs Med.Chem.Lett., 10, 2019
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6CDJ
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![BU of 6cdj by Molmil](/molmil-images/mine/6cdj) | HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | 分子名称: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2018-02-08 | 公開日 | 2018-05-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018
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6W2A
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![BU of 6w2a by Molmil](/molmil-images/mine/6w2a) | 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | 分子名称: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | 登録日 | 2020-03-05 | 公開日 | 2020-08-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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6GL9
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![BU of 6gl9 by Molmil](/molmil-images/mine/6gl9) | Crystal structure of JAK3 in complex with Compound 10 (FM475) | 分子名称: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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8DNN
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![BU of 8dnn by Molmil](/molmil-images/mine/8dnn) | Crystal structure of neutralizing antibody 80 in complex with SARS-CoV-2 receptor binding domain | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 80 FAB HEAVY CHAIN, 80 FAB LIGHT CHAIN, ... | 著者 | Muthuraman, K, Kucharska, I, Ivanochko, D, Julien, J.P. | 登録日 | 2022-07-11 | 公開日 | 2023-05-24 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (3.12 Å) | 主引用文献 | A multi-specific, multi-affinity antibody platform neutralizes sarbecoviruses and confers protection against SARS-CoV-2 in vivo. Sci Transl Med, 15, 2023
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6WL6
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![BU of 6wl6 by Molmil](/molmil-images/mine/6wl6) | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(2R)-1-AMINO-4-METHYLPENTAN-2-YL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | 分子名称: | 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one, Deoxyhypusine synthase | 著者 | Klein, M.G, Ambrus-Aikelin, G. | 登録日 | 2020-04-18 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. Acs Med.Chem.Lett., 11, 2020
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6EEE
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![BU of 6eee by Molmil](/molmil-images/mine/6eee) | X-ray crystal structure of Pf-M17 in complex with inhibitor (6k) and regulatory zinc ion | 分子名称: | (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide, 1,2-ETHANEDIOL, CARBONATE ION, ... | 著者 | Drinkwater, N, McGowan, S. | 登録日 | 2018-08-13 | 公開日 | 2018-12-26 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Hydroxamic Acid Inhibitors Provide Cross-Species Inhibition of Plasmodium M1 and M17 Aminopeptidases. J. Med. Chem., 62, 2019
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6WKZ
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![BU of 6wkz by Molmil](/molmil-images/mine/6wkz) | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | 分子名称: | 6-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one, Deoxyhypusine synthase | 著者 | Klein, M.G, Ambrus-Aikelin, G. | 登録日 | 2020-04-17 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. Acs Med.Chem.Lett., 11, 2020
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6AUU
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![BU of 6auu by Molmil](/molmil-images/mine/6auu) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2017-09-01 | 公開日 | 2018-07-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J. Med. Chem., 60, 2017
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6GLA
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![BU of 6gla by Molmil](/molmil-images/mine/6gla) | Crystal structure of JAK3 in complex with Compound 11 (FM481) | 分子名称: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile, 1,2-ETHANEDIOL, 1-phenylurea, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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6GMX
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![BU of 6gmx by Molmil](/molmil-images/mine/6gmx) | pVHL:EloB:EloC in complex with 6-chlorothiochroman-4-one | 分子名称: | 6-chloranyl-2,3-dihydrothiochromen-4-one, ACETATE ION, Elongin-B, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-28 | 公開日 | 2018-08-08 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (2.533 Å) | 主引用文献 | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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6GMQ
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![BU of 6gmq by Molmil](/molmil-images/mine/6gmq) | pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol | 分子名称: | (4-pyrrol-1-ylphenyl)methanol, ACETATE ION, Elongin-B, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-28 | 公開日 | 2018-08-22 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (2.755 Å) | 主引用文献 | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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6GMN
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![BU of 6gmn by Molmil](/molmil-images/mine/6gmn) | pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate | 分子名称: | ACETATE ION, Elongin-B, Elongin-C, ... | 著者 | Van Molle, I, Lucas, X, Ciulli, A. | 登録日 | 2018-05-27 | 公開日 | 2018-08-08 | 最終更新日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Surface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J. Med. Chem., 61, 2018
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6CDL
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![BU of 6cdl by Molmil](/molmil-images/mine/6cdl) | HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | 分子名称: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2018-02-08 | 公開日 | 2018-05-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018
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