PDB: 2203 件ウェブページステータス検索Chemie searchBIRD

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8U9H	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64 分子名称: (1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-19 公開日 2024-09-25 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9M	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI95 分子名称: 3C-like proteinase nsp5, bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-19 公開日 2024-09-25 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9T	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI97 分子名称: (1R,2S,5S)-N~3~,N~3~-bis(4-chlorophenyl)-N~2~-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, 3C-like proteinase nsp5 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-20 公開日 2024-09-25 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9V	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI101 分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-20 公開日 2024-09-25 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9K	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI94 分子名称: 3C-like proteinase nsp5, diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-19 公開日 2024-09-25 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9N	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64 分子名称: (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-19 公開日 2024-09-25 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U9W	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI105 分子名称: 3C-like proteinase nsp5, N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide 著者 Blankenship, L.R, Liu, W.R. 登録日 2023-09-20 公開日 2024-09-25 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Structure of the SARS-CoV-2 main protease in complex with inhibitors To Be Published
8U4Y	Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F Mutant 分子名称: 3C-like proteinase nsp5 著者 Kohaal, N, Lewandowski, E.M, Wang, J, Chen, Y. 登録日 2023-09-11 公開日 2024-10-09 実験手法 X-RAY DIFFRACTION (2.21 Å) 主引用文献 Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L50F Mutant To Be Published
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
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
7AEH	SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 分子名称: (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE 著者 Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. 登録日 2020-09-17 公開日 2021-07-07 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
8UTE	Structure of SARS-Cov2 3CLPro in complex with Compound 27 分子名称: 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate 著者 Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. 登録日 2023-10-31 公開日 2024-03-06 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
8UAB	SARS-CoV-2 main protease (Mpro) complex with AC1115 分子名称: 3C-like proteinase nsp5, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide 著者 DuPrez, K.T, Chao, A, Han, F.Q. 登録日 2023-09-20 公開日 2024-02-07 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (1.781 Å) 主引用文献 Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19 Med, 5, 2024
1DWB	CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS 分子名称: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), BENZAMIDINE, ... 著者 Banner, D.W, Hadvary, P. 登録日 1992-08-19 公開日 1994-01-31 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (3.16 Å) 主引用文献 Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors. J.Biol.Chem., 266, 1991
1DWD	CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS 分子名称: 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-phenylalanyl]piperidine, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... 著者 Banner, D.W, Hadvary, P. 登録日 1992-08-19 公開日 1994-01-31 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors. J.Biol.Chem., 266, 1991
8UIA	Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365097A 分子名称: 3C-like proteinase nsp5, CHLORIDE ION, GLYCEROL, ... 著者 Concha, N.O, Williams, S.P. 登録日 2023-10-10 公開日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
8UPV	Structure of SARS-Cov2 3CLPro in complex with Compound 33 分子名称: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate 著者 Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. 登録日 2023-10-23 公開日 2024-03-06 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
8UPS	Structure of SARS-Cov2 3CLPro in complex with Compound 5 分子名称: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION 著者 Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. 登録日 2023-10-23 公開日 2024-03-06 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (2.44 Å) 主引用文献 Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
8UPW	Structure of SARS-Cov2 3CLPro in complex with Compound 34 分子名称: 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate 著者 Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. 登録日 2023-10-23 公開日 2024-03-06 最終更新日 2024-03-27 実験手法 X-RAY DIFFRACTION (1.44 Å) 主引用文献 Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
8UIF	Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A 分子名称: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide 著者 Concha, N.O, Williams, S.P. 登録日 2023-10-10 公開日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.02 Å) 主引用文献 Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement. Bioorg.Med.Chem., 100, 2024
8UR9	Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 分子名称: (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 著者 Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. 登録日 2023-10-25 公開日 2024-05-15 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid. Proc.Natl.Acad.Sci.USA, 121, 2024
8V4U	Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor 分子名称: 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide 著者 Greasley, S.E, Ferre, R.A, Liu, W. 登録日 2023-11-29 公開日 2024-05-15 最終更新日 2024-09-11 実験手法 X-RAY DIFFRACTION (1.819 Å) 主引用文献 A Second-Generation Oral SARS-CoV-2 Main Protease Inhibitor Clinical Candidate for the Treatment of COVID-19. J.Med.Chem., 67, 2024
8V8E	Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV) 分子名称: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, peptide 著者 Kovalevsky, A, Coates, L. 登録日 2023-12-05 公開日 2024-05-29 最終更新日 2024-06-12 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
8V8G	Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV) 分子名称: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione 著者 Kovalevsky, A, Coates, L. 登録日 2023-12-05 公開日 2024-05-29 最終更新日 2024-06-12 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Visualizing the Active Site Oxyanion Loop Transition Upon Ensitrelvir Binding and Transient Dimerization of SARS-CoV-2 Main Protease. J.Mol.Biol., 436, 2024
8VDJ	Crystal structure of SARS-CoV-2 3CL protease (3CLpro) as a covalent complex with EDP-235 分子名称: 3C-like proteinase nsp5, 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide, THIOCYANATE ION 著者 Cade, I.A, Rhodin, M.H.J. 登録日 2023-12-15 公開日 2024-08-14 実験手法 X-RAY DIFFRACTION (2.002 Å) 主引用文献 The small molecule inhibitor of SARS-CoV-2 3CLpro EDP-235 prevents viral replication and transmission in vivo. Nat Commun, 15, 2024

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