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PDB: 2502 件

7M2P
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Structure of the SARS-CoV-2 3CL protease in complex with inhibitor 18
分子名称: 3C-like proteinase, Inhibitor 18 in bound form
著者Yang, K, Li, L.
登録日2021-03-17
公開日2021-08-25
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Self-Masked Aldehyde Inhibitors: A Novel Strategy for Inhibiting Cysteine Proteases.
J.Med.Chem., 64, 2021
7ANS
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Structure of SARS-CoV-2 Main Protease bound to Adrafinil.
分子名称: 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{N}-oxidanyl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A.
登録日2020-10-12
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7XC3
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Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M)
分子名称: Papain-like protease nsp3
著者Li, J, Gao, J.
登録日2022-03-22
公開日2022-11-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen.
J.Med.Chem., 65, 2022
6XBI
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Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW248
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Sacco, M, Ma, C, Wang, J, Chen, Y.
登録日2020-06-06
公開日2020-06-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M pro and cathepsin L.
Sci Adv, 6, 2020
6XFN
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Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with UAW243
分子名称: 3C-like proteinase, GLYCEROL, UAW243
著者Sacco, M, Ma, C, Wang, J, Chen, Y.
登録日2020-06-15
公開日2020-06-24
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M pro and cathepsin L.
Sci Adv, 6, 2020
7GBP
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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 JAN-GHE-83b26c96-10 (Mpro-x10395)
分子名称: (2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide, 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 (1.7 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7DW6
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SARS-CoV-2 Mpro mutant (H41A) in complex with nsp15|16 peptidyl substrate
分子名称: 3C-like proteinase, nsp15/16 peptidyl substrate
著者Liu, X, Zhao, Y, Yang, H, Rao, Z.
登録日2021-01-15
公開日2022-01-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
7GRM
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Crystal structure of SARS-CoV-2 main protease in complex with cpd-9
分子名称: 3C-like proteinase nsp5, CHLORIDE ION, 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 (1.7 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
7MAZ
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SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
分子名称: 3C-like proteinase, 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-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 (1.7 Å)
主引用文献SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
To Be Published
5RGH
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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)
分子名称: 3C-like proteinase, 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-04-07
公開日2020-04-15
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RFS
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739
分子名称: 1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
7GE0
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BU of 7ge0 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 EDJ-MED-6af13d92-2 (Mpro-x11276)
分子名称: 3C-like proteinase, 5-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide, 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 (1.701 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDB
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BU of 7gdb 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-968e8d9c-1 (Mpro-x10906)
分子名称: (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-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 (1.701 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GDA
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BU of 7gda 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 TRY-UNI-2eddb1ff-3 (Mpro-x10900)
分子名称: (2R)-2-(5-chloropyridin-3-yl)-N-(4-methylpyridin-3-yl)propanamide, 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 (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GL1
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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-8293a91a-8 (Mpro-P1507)
分子名称: (3S)-5-chloro-1'-(6-fluoroisoquinolin-4-yl)-2H-spiro[[1]benzofuran-3,3'-pyrrolidin]-2'-one, 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 (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GM5
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BU of 7gm5 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-5cd9ea36-2 (Mpro-P2089)
分子名称: (4S)-6-chloro-2-(cyclopropylsulfamoyl)-N-(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 (1.709 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
5RFR
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BU of 5rfr by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
分子名称: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-03-15
公開日2020-03-25
最終更新日2021-02-24
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
5RH7
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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-15
公開日2020-05-27
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
7GAX
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BU of 7gax 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 GAB-REV-70cc3ca5-4 (Mpro-x10019)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide
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 (1.71 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GRT
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Crystal structure of SARS-CoV-2 main protease in complex with cpd-16
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2,3-dihydro-1-benzofuran-5-yl)methyl]benzamide, ...
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 (1.71 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
7GER
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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-f7918075-5 (Mpro-x11499)
分子名称: 2-(3-chlorophenyl)-N-(2,6-naphthyridin-4-yl)acetamide, 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 (1.711 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GLV
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BU of 7glv 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-a54ce14d-2 (Mpro-P2031)
分子名称: (4S)-6-chloro-N-(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 (1.716 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
8IGB
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Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with GC376
分子名称: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Li, W.W, Zhang, J, Li, J.
登録日2023-02-20
公開日2024-03-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structural Basis for Coronaviral Main Proteases Inhibition by the 3CLpro Inhibitor GC376.
J.Mol.Biol., 436, 2024
7Z3U
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Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin
分子名称: 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ...
著者Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A.
登録日2022-03-02
公開日2023-03-22
最終更新日2024-07-10
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
7DAU
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The crystal structure of COVID-19 main protease treated by GA
分子名称: COVID-19 MAIN PROTEASE, GOLD ION
著者He, Z.S, He, B, Cao, P, Jiang, H.D, Gong, Y, Gao, X.Y.
登録日2020-10-18
公開日2021-11-03
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster.
Nano Today, 44, 2022

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