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PDB: 2492 件
8RV7
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SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 4
分子名称: 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)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 4
To Be Published
8D35
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Crystal structure of SARS-CoV-2 main protease (Mpro) C145A mutant in complex with peptide from human tRNA methyltransferase TRMT1
分子名称: 3C-like proteinase nsp5, CHLORIDE ION, GLYCEROL, ...
著者D'Oliviera, A, Mugridge, J.S.
登録日2022-05-31
公開日2023-03-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Recognition and Cleavage of Human tRNA Methyltransferase TRMT1 by the SARS-CoV-2 Main Protease.
Elife, 2023
8DL9
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BU of 8dl9 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122
分子名称: 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase
著者Kovalevsky, A.Y, Coates, L, Kneller, D.W.
登録日2022-07-07
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
8DLB
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BU of 8dlb by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083
分子名称: 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase
著者Kovalevsky, A.Y, Coates, L, Kneller, D.W.
登録日2022-07-07
公開日2023-05-17
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
8DKL
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BU of 8dkl by Molmil
Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates
分子名称: 3C-like proteinase nsp5
著者Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J.
登録日2022-07-05
公開日2023-05-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献SARS-CoV-2 M pro Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals.
Acs Cent.Sci., 9, 2023
8CYZ
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BU of 8cyz by Molmil
Crystal structure of SARS-CoV-2 Mpro with compound C4
分子名称: 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
著者Worrall, L.J, Lee, J, Strynadka, N.C.J.
登録日2022-05-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
6XQS
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BU of 6xqs by Molmil
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
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
8STY
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BU of 8sty by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI60
分子名称: 3C-like proteinase nsp5, benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
著者Blankenship, L.B, Liu, W.R.
登録日2023-05-11
公開日2023-08-30
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
8AZI
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BU of 8azi by Molmil
Structure of SARS-CoV-2 NSP3 macrodomain in complex with 2'-deoxy-ADPR
分子名称: 2'-deoxyadenosine 5'-diphosphoribose, Papain-like protease nsp3
著者Sander, S, Tidow, H, Fliegert, R, Sandmann, M.
登録日2022-09-06
公開日2024-03-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of SARS-CoV-2 NSP3 macrodomain in the apo form
To Be Published
8AZO
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BU of 8azo by Molmil
Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-ethyl-ADP
分子名称: Papain-like protease nsp3, beta-ethyl-adenosine diphosphate
著者Sander, S, Tidow, H, Fliegert, R, Sandmann, M.
登録日2022-09-06
公開日2024-03-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-ethyl-ADP
To Be Published
8E4J
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BU of 8e4j by Molmil
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant
分子名称: Replicase polyprotein 1ab
著者Coates, L, Kneller, D.W, Kovalevsky, A.
登録日2022-08-18
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor.
J.Mol.Biol., 434, 2022
8V8G
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BU of 8v8g by Molmil
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
6WTJ
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BU of 6wtj by Molmil
Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication
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
著者Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J.
登録日2020-05-02
公開日2020-05-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Nat Commun, 11, 2020
7GIJ
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BU of 7gij by Molmil
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-5d65ec79-1 (Mpro-P0097)
分子名称: (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 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 (1.9 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7ULT
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BU of 7ult by Molmil
Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form.
分子名称: 2'-O-methyltransferase, FORMIC ACID, Non-structural protein 10, ...
著者Minasov, G, Shuvalova, L, Brunzelle, J.S, Rosas-Lemus, M, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2022-04-05
公開日2022-04-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of SARS-CoV-2 Nsp16/10 Heterodimer Apo-Form.
To Be Published
7S3K
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BU of 7s3k by Molmil
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
8TYJ
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BU of 8tyj by Molmil
Crystal structure of SARS-CoV-2 nsp10/nsp16 complex with bound SAH
分子名称: 2'-O-methyltransferase, GLYCEROL, Non-structural protein 10, ...
著者Patel, K.P, Bruner, S.D.
登録日2023-08-25
公開日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of SARS-CoV-2 nsp10/nsp16 complex with bound SAH
To Be Published
7D7K
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BU of 7d7k by Molmil
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
7JQ5
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BU of 7jq5 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
分子名称: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7VJZ
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BU of 7vjz by Molmil
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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BU of 7vjy by Molmil
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
7GID
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BU of 7gid by Molmil
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 RAL-THA-2d450e86-1 (Mpro-P0066)
分子名称: 3C-like proteinase, CHLORIDE ION, 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 (1.9 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7YBG
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BU of 7ybg by Molmil
Crystal structure of the SARS-CoV-2 papain-like protease (C111S mutant)
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, MALONIC ACID, ...
著者Zeng, R, Lei, J.
登録日2022-06-29
公開日2023-07-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of the SARS-CoV-2 papain-like protease (C111S mutant)
To Be Published
8C5M
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BU of 8c5m by Molmil
SARS-CoV-2 nsp10-16 methyltransferase in complex with MTA
分子名称: 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
著者Kremling, V, Sprenger, J, Oberthuer, D, Falke, S.
登録日2023-01-09
公開日2023-03-01
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of Tubercidin and Adenosine bound to the active site of the SARS-CoV-2 methyltransferase nsp10-16
To Be Published

223532

件を2024-08-07に公開中

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