7JQ3
 
 | |
7DPP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with myricetin | | 分子名称: | 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, 3C-like proteinase | | 著者 | Su, H.X, Zhao, W.F, Xie, H, Li, M.J, Xu, Y.C. | | 登録日 | 2020-12-21 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease.
Nat Commun, 12, 2021
|
|
7GJK
 | | 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-4aa06b95-7 (Mpro-P0578) | | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-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 (2.1 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7VK0
 | |
7VK4
 | |
7VK3
 | |
7VIC
 | | The crystal structure of SARS-CoV-2 3C-like protease in complex with a traditional Chinese Medicine Inhibitors | | 分子名称: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase | | 著者 | Zhong, B, Chen, B, Zhou, H, Sun, L. | | 登録日 | 2021-09-26 | | 公開日 | 2022-03-30 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Oridonin Inhibits SARS-CoV-2 by Targeting Its 3C-Like Protease.
Small Sci, 2, 2022
|
|
7GI3
 | | 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-090737b9-1 (Mpro-P0041) | | 分子名称: | (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, CALCIUM 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 (2.1 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
5RGU
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562) | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide | | 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 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.108 Å) | | 主引用文献 | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
|
|
7QT6
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 | | 分子名称: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | 登録日 | 2022-01-14 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
|
|
8DKJ
 | |
7D7L
 | | The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155 | | 分子名称: | 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione, CAFFEINE, GLYCEROL, ... | | 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 (2.11 Å) | | 主引用文献 | High-throughput screening identifies established drugs as SARS-CoV-2 PLpro inhibitors.
Protein Cell, 12, 2021
|
|
5SAF
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-321461 | | 分子名称: | 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, CITRIC ACID, Uridylate-specific endoribonuclease | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-05-19 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
|
|
5SLQ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z2856434829 | | 分子名称: | PHOSPHATE ION, Proofreading exoribonuclease nsp14, ZINC ION, ... | | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | | 登録日 | 2022-03-03 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
|
|
9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | 分子名称: | Non-structural protein 11 | | 著者 | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | 登録日 | 2024-04-04 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.113 Å) | | 主引用文献 | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
|
|
9EUR
 | | Mpro WT from SARS-CoV-2 with 298Q mutation | | 分子名称: | Replicase polyprotein 1a | | 著者 | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | 登録日 | 2024-03-28 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.113 Å) | | 主引用文献 | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
|
|
8SXR
 | | Crystal structure of SARS-CoV-2 Mpro with C5a | | 分子名称: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | | 著者 | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | | 登録日 | 2023-05-23 | | 公開日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.114 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
|
|
5RMG
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722 | | 分子名称: | 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, 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 (2.115 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
|
|
5RMI
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z53860899 | | 分子名称: | Helicase, PHOSPHATE ION, ZINC 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 (2.116 Å) | | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
|
|
8DIH
 | | Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | | 分子名称: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | | 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 (2.12 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
|
|
7GJT
 | | 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 EDG-MED-ba1ac7b9-11 (Mpro-P0642) | | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-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 (2.12 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
7GII
 | | 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-8416115c-13 (Mpro-P0091) | | 分子名称: | (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-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 (2.12 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
|
|
5SAE
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z3219959731 | | 分子名称: | CITRIC ACID, Uridylate-specific endoribonuclease, pyridazin-3(2H)-one | | 著者 | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | | 登録日 | 2021-05-19 | | 公開日 | 2021-06-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
|
|
7ZB6
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | 登録日 | 2022-03-23 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
|
|
7KVR
 | | SARS-CoV-2 Main protease immature form - FMAX Library E09 fragment | | 分子名称: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Fernandes, R.S, Oliva, G, Godoy, A.S. | | 登録日 | 2020-11-28 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
|
|
