8DOY
| Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ... | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-14 | 公開日 | 2022-08-24 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Potent and biostable inhibitors of the main protease of SARS-CoV-2. Iscience, 25, 2022
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8DPR
| Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | 分子名称: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-16 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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8DOX
| Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2022-07-14 | 公開日 | 2022-09-21 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. Nat Commun, 14, 2023
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8UH8
| Crystal structure of SARS-CoV-2 main protease E166V (Apo structure) | 分子名称: | ORF1a polyprotein | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-07 | 公開日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH5
| Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-06 | 公開日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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8UH9
| Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | 著者 | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | 登録日 | 2023-10-07 | 公開日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.067 Å) | 主引用文献 | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir To Be Published
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7UE1
| HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor 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, Integrase, SULFATE ION | 著者 | Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H. | 登録日 | 2022-03-21 | 公開日 | 2023-03-22 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants. Sci Adv, 9, 2023
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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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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
| 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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6VCE
| HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-12-20 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities. Acs Med.Chem.Lett., 11, 2020
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7RC0
| X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 | 分子名称: | 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-07-06 | 公開日 | 2021-09-29 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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7RC1
| X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686 | 分子名称: | 3C-like proteinase, 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate, DIMETHYL SULFOXIDE | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-07-07 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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7RBZ
| X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 | 分子名称: | 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate | 著者 | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-07-06 | 公開日 | 2021-09-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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7TO5
| HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | 分子名称: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2022-01-23 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
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7TO6
| HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | 分子名称: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2022-01-23 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands. Chemmedchem, 17, 2022
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