1UF8
| Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase complexed with N-carbamyl-D-Phenylalanine | 分子名称: | D-[(AMINO)CARBONYL]PHENYLALANINE, N-carbamyl-D-amino acid amidohydrolase | 著者 | Hashimoto, H, Aoki, M, Shimizu, T, Nakai, T, Morikawa, H, Ikenaka, Y, Takahashi, S, Sato, M. | 登録日 | 2003-05-26 | 公開日 | 2004-06-08 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase To be published
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1UF4
| Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase | 分子名称: | N-carbamyl-D-amino acid amidohydrolase | 著者 | Hashimoto, H, Aoki, M, Shimizu, T, Nakai, T, Morikawa, H, Ikenaka, Y, Takahashi, S, Sato, M. | 登録日 | 2003-05-23 | 公開日 | 2004-06-08 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid To be published
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1UF7
| Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase complexed with N-carbamyl-D-valine | 分子名称: | 3-METHYL-2-UREIDO-BUTYRIC ACID, N-carbamyl-D-amino acid amidohydrolase | 著者 | Hashimoto, H, Aoki, M, Shimizu, T, Nakai, T, Morikawa, H, Ikenaka, Y, Takahashi, S, Sato, M. | 登録日 | 2003-05-26 | 公開日 | 2004-06-08 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase To be published
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1UF5
| Crystal structure of C171A/V236A Mutant of N-carbamyl-D-amino acid amidohydrolase complexed with N-carbamyl-D-methionine | 分子名称: | 1,2-ETHANEDIOL, 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID, N-carbamyl-D-amino acid amidohydrolase | 著者 | Hashimoto, H, Aoki, M, Shimizu, T, Nakai, T, Morikawa, H, Ikenaka, Y, Takahashi, S, Sato, M. | 登録日 | 2003-05-23 | 公開日 | 2004-06-08 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Crystal structure of C171A/V236A mutant of N-carbamyl-D-amino acid amidohydrolase To be published
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7T71
| Crystal Structure of Mevalonate 3,5-Bisphosphate Decarboxylase from Picrophilus Torridus | 分子名称: | Mevalonate 3,5-bisphosphate decarboxylase, OLEIC ACID | 著者 | Vinokur, J.M, Sawaya, M.R, Cascio, D, Collazo, M, Bowie, J.U. | 登録日 | 2021-12-14 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Crystal structure of mevalonate 3,5-bisphosphate decarboxylase reveals insight into the evolution of decarboxylases in the mevalonate metabolic pathways. J.Biol.Chem., 298, 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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4U8W
| HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2014-08-05 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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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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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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1N27
| Solution structure of the PWWP domain of mouse Hepatoma-derived growth factor, related protein 3 | 分子名称: | Hepatoma-derived growth factor, related protein 3 | 著者 | Nameki, N, Kigawa, T, Koshiba, S, Kobayashi, N, Tochio, N, Inoue, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | 登録日 | 2002-10-22 | 公開日 | 2003-12-23 | 最終更新日 | 2022-02-23 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of the PWWP domain of the hepatoma-derived growth factor family. Protein Sci., 14, 2005
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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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3OK9
| Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2010-08-24 | 公開日 | 2010-09-22 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Probing Multidrug-Resistance and Protein-Ligand Interactions with Oxatricyclic Designed Ligands in HIV-1 Protease Inhibitors. Chemmedchem, 5, 2010
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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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2RPP
| Solution structure of Tandem zinc finger domain 12 in Muscleblind-like protein 2 | 分子名称: | Muscleblind-like protein 2, ZINC ION | 著者 | Abe, C, Dang, W, Tsuda, K, Muto, Y, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | 登録日 | 2008-06-24 | 公開日 | 2009-05-12 | 最終更新日 | 2022-03-16 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution structure of the RNA binding domain in the human muscleblind-like protein 2 Protein Sci., 18, 2009
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2RR4
| Complex structure of the zf-CW domain and the H3K4me3 peptide | 分子名称: | Histone H3, ZINC ION, Zinc finger CW-type PWWP domain protein 1 | 著者 | He, F, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Terada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | 登録日 | 2010-03-24 | 公開日 | 2010-09-15 | 最終更新日 | 2011-07-13 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural insight into the zinc finger CW domain as a histone modification reader Structure, 18, 2010
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5JG1
| HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1') | 分子名称: | (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2016-04-19 | 公開日 | 2016-09-21 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation. J.Med.Chem., 59, 2016
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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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4NJS
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008 | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease | 著者 | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | 登録日 | 2013-11-11 | 公開日 | 2014-04-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV. Antimicrob.Agents Chemother., 58, 2014
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4NJT
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with darunavir | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | 著者 | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | 登録日 | 2013-11-11 | 公開日 | 2014-04-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV. Antimicrob.Agents Chemother., 58, 2014
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4NJU
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with tipranavir | 分子名称: | N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, Protease | 著者 | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | 登録日 | 2013-11-11 | 公開日 | 2014-04-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV. Antimicrob.Agents Chemother., 58, 2014
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4NJV
| Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with ritonavir | 分子名称: | Protease, RITONAVIR | 著者 | Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | 登録日 | 2013-11-11 | 公開日 | 2014-04-02 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV. Antimicrob.Agents Chemother., 58, 2014
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6VOD
| HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand | 分子名称: | (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2020-01-30 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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