6U7O
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![BU of 6u7o by Molmil](/molmil-images/mine/6u7o) | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6U7P
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![BU of 6u7p by Molmil](/molmil-images/mine/6u7p) | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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5TYR
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![BU of 5tyr by Molmil](/molmil-images/mine/5tyr) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121 | 分子名称: | (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]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | 著者 | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2016-11-21 | 公開日 | 2017-10-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency. Elife, 6, 2017
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5TYS
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![BU of 5tys by Molmil](/molmil-images/mine/5tys) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142 | 分子名称: | (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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | 著者 | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2016-11-21 | 公開日 | 2017-10-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.007 Å) | 主引用文献 | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency. Elife, 6, 2017
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7JKV
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![BU of 7jkv by Molmil](/molmil-images/mine/7jkv) | Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420 | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, PENTAETHYLENE GLYCOL | 著者 | Bulut, H, Hattori, S.I, Das, D, Murayama, K, Mitsuya, H. | 登録日 | 2020-07-29 | 公開日 | 2020-09-23 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 12, 2021
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3VRT
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![BU of 3vrt by Molmil](/molmil-images/mine/3vrt) | VDR ligand binding domain in complex with 2-Mehylidene-19,25,26,27-tetranor-1alpha,24-dihydroxyvitaminD3 | 分子名称: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 13-meric peptide from Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Nakabayashi, M, Yoshimoto, N, Inaba, Y, Itoh, T, Ito, N, Yamamoto, K. | 登録日 | 2012-04-14 | 公開日 | 2012-05-23 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Butyl pocket formation in the vitamin d receptor strongly affects the agonistic or antagonistic behavior of ligands J.Med.Chem., 55, 2012
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3VRU
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![BU of 3vru by Molmil](/molmil-images/mine/3vru) | VDR ligand binding domain in complex with 2-Methylidene-19,24-dinor-1alpha,25-dihydroxy vitaminD3 | 分子名称: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 13-meric peptide from Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Yoshimoto, N, Inaba, Y, Itoh, T, Nakabayashi, M, Ito, N, Yamamoto, K. | 登録日 | 2012-04-14 | 公開日 | 2012-05-23 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Butyl pocket formation in the vitamin d receptor strongly affects the agonistic or antagonistic behavior of ligands J.Med.Chem., 55, 2012
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3VRW
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![BU of 3vrw by Molmil](/molmil-images/mine/3vrw) | VDR ligand binding domain in complex with 22S-Butyl-2-methylidene-26,27-dimethyl-19,24-dinor-1alpha,25-dihydroxyvitamin D3 | 分子名称: | (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 13-meric peptide from Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Yoshimoto, N, Inaba, Y, Itoh, T, Nakabayashi, M, Ito, N, Yamamoto, K. | 登録日 | 2012-04-16 | 公開日 | 2012-05-23 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Butyl pocket formation in the vitamin d receptor strongly affects the agonistic or antagonistic behavior of ligands J.Med.Chem., 55, 2012
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3VRV
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![BU of 3vrv by Molmil](/molmil-images/mine/3vrv) | VDR ligand binding domain in complex with 2-Methylidene-26,27-dimethyl-19,24-dinor-1alpha,25-dihydroxyvitamin D3 | 分子名称: | (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, 13-meric peptide from Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Yoshimoto, N, Inaba, Y, Itoh, T, Nakabayashi, M, Ito, N, Yamamoto, K. | 登録日 | 2012-04-14 | 公開日 | 2012-05-23 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Butyl pocket formation in the vitamin d receptor strongly affects the agonistic or antagonistic behavior of ligands J.Med.Chem., 55, 2012
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5YY4
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![BU of 5yy4 by Molmil](/molmil-images/mine/5yy4) | Crystal structure of the scFv antibody 4B08 with sulfated epitope peptide | 分子名称: | C-C chemokine receptor type 5, CHLORIDE ION, SULFATE ION, ... | 著者 | Caaveiro, J.M.M, Miyanabe, K, Tsumoto, K. | 登録日 | 2017-12-07 | 公開日 | 2018-07-18 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Tyrosine Sulfation Restricts the Conformational Ensemble of a Flexible Peptide, Strengthening the Binding Affinity for an Antibody Biochemistry, 57, 2018
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2ZXM
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![BU of 2zxm by Molmil](/molmil-images/mine/2zxm) | A New Class of Vitamin D Receptor Ligands that Induce Structural Rearrangement of the Ligand-binding Pocket | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Nakabayashi, M, Ikura, T, Ito, N. | 登録日 | 2009-01-04 | 公開日 | 2009-02-17 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | 主引用文献 | A New Class of Vitamin D Analogues that Induce Structural Rearrangement of the Ligand-Binding Pocket of the Receptor J.Med.Chem., 52, 2009
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2ZXN
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![BU of 2zxn by Molmil](/molmil-images/mine/2zxn) | A New Class of Vitamin D Receptor Ligands that Induce Structural Rearrangement of the Ligand-binding Pocket | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Nakabayashi, M, Ikura, T, Ito, N. | 登録日 | 2009-01-04 | 公開日 | 2009-02-17 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A New Class of Vitamin D Analogues that Induce Structural Rearrangement of the Ligand-Binding Pocket of the Receptor J.Med.Chem., 52, 2009
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7WRR
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![BU of 7wrr by Molmil](/molmil-images/mine/7wrr) | |
7WRT
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![BU of 7wrt by Molmil](/molmil-images/mine/7wrt) | |