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PDB: 2502 件
8D4K
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Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376
分子名称: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5
著者Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y.
登録日2022-06-02
公開日2022-07-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
8DFE
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Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant
分子名称: 3C-like proteinase nsp5
著者Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y.
登録日2022-06-22
公開日2022-07-13
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir.
Acs Cent.Sci., 9, 2023
7GS3
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Crystal structure of SARS-CoV-2 main protease in complex with cpd-26
分子名称: (6-phenylpyridin-3-yl)methanamine, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
著者Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.
登録日2023-11-14
公開日2024-02-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
7MB2
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SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144
分子名称: 3C-like proteinase, 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
著者Lockbaum, G.J, Schiffer, C.A.
登録日2021-03-31
公開日2022-10-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144
To Be Published
5RMA
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z321318226
分子名称: Helicase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RL7
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z364321922
分子名称: 5-(acetylamino)-2-fluorobenzoic acid, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
7GDH
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with LOR-NEU-c8f11034-6 (Mpro-x11001)
分子名称: (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.891 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GM2
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2e8b2191-12 (Mpro-P2074)
分子名称: (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.891 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
8B2T
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SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne
分子名称: 3C-like proteinase nsp5, Nirmatrelvir (reacted form)
著者Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A.
登録日2022-09-14
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.893 Å)
主引用文献Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
5RM1
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z426041412
分子名称: Helicase, N-[4-(aminomethyl)phenyl]methanesulfonamide, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.896 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
7GMS
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-be9e6f63-3 (Mpro-P2215)
分子名称: (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7DGI
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The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-4-nitrobenzamide
分子名称: 3C-like proteinase, ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.898 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7GMV
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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-8bb691af-4 (Mpro-P2222)
分子名称: 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide, 3C-like proteinase, CHLORIDE ION, ...
著者Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.899 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7S3K
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Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530718726
分子名称: 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide, 3C-like proteinase
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2021-09-07
公開日2021-09-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.
Acs Pharmacol Transl Sci, 5, 2022
8V7W
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Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain C145A precursor, residues nsp4(-6)-1-199-6H
分子名称: Replicase polyprotein 1ab
著者Kovalevsky, A, Coates, L.
登録日2023-12-04
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
9AT1
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Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer)
分子名称: (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL
著者Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C.
登録日2024-02-26
公開日2024-07-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
8V8G
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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
6XQS
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Room-temperature X-ray Crystal structure of SARS-CoV-2 main protease in complex with Telaprevir
分子名称: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase
著者Kneller, D.W, Kovalevsky, A, Coates, L.
登録日2020-07-10
公開日2020-07-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Malleability of the SARS-CoV-2 3CL M pro Active-Site Cavity Facilitates Binding of Clinical Antivirals.
Structure, 28, 2020
7VJZ
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Crystal Structure of SARS-CoV-2 Mpro at 1.90 A resolution-7
分子名称: 3C-like proteinase
著者DeMirci, H, Tokay, N.
登録日2021-09-29
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography
Crystals, 11, 2021
7VJY
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Crystal Structure of Sars-Cov-2 Mpro at 1.90 A resolution-1
分子名称: 3C-like proteinase
著者DeMirci, H, Johnson, A.J.
登録日2021-09-29
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography
Crystals, 11, 2021
8DIE
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Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
著者Singh, I, Shoichet, B.K.
登録日2022-06-29
公開日2023-06-28
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Protein Sci., 32, 2023
7T48
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c
分子名称: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ...
著者Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2021-12-09
公開日2021-12-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7D7K
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The crystal structure of SARS-CoV-2 papain-like protease in apo form
分子名称: 1,2-ETHANEDIOL, CAFFEINE, Non-structural protein 3, ...
著者Zhao, Y, Sun, L, Yang, H.T, Rao, Z.H.
登録日2020-10-04
公開日2021-04-21
最終更新日2021-11-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021
8IGX
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)
分子名称: (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-21
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8RV9
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SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6
分子名称: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-chloranyl-benzoic acid, ...
著者Kalnins, G.
登録日2024-01-31
公開日2024-02-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 6
To Be Published

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件を2024-07-17に公開中

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