5RFG
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide | 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 (2.32 Å) | 主引用文献 | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
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5RLR
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z822382694 | 分子名称: | (1R)-2-(methylsulfonyl)-1-phenylethan-1-ol, 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 (2.32 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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5S6Y
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z56900771 | 分子名称: | CITRIC ACID, N-[(furan-2-yl)methyl]urea, 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 | 2020-11-13 | 公開日 | 2020-11-25 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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5S6X
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z2889976755 | 分子名称: | 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine, 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 | 2020-11-13 | 公開日 | 2020-11-25 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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8Q71
| Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | 分子名称: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | 登録日 | 2023-08-15 | 公開日 | 2023-12-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.322 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability. J.Med.Chem., 66, 2023
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7NT3
| Crystal structure of SARS CoV2 main protease in complex with FSCU015 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | 著者 | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | 登録日 | 2021-03-08 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.325 Å) | 主引用文献 | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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5S70
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with EN300-181428 | 分子名称: | (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine, 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 | 2020-11-13 | 公開日 | 2020-11-25 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.327 Å) | 主引用文献 | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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8UD2
| SARS-CoV-2 Nsp15, apo-form | 分子名称: | Non-structural protein 15 | 著者 | Ito, F, Yang, H, Zhou, Z.H, Chen, X.S. | 登録日 | 2023-09-28 | 公開日 | 2024-04-24 | 最終更新日 | 2024-07-10 | 実験手法 | ELECTRON MICROSCOPY (2.33 Å) | 主引用文献 | Structural basis for polyuridine tract recognition by SARS-CoV-2 Nsp15. Protein Cell, 15, 2024
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9EUN
| SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM and m7GTP | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | 著者 | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | 登録日 | 2024-03-27 | 公開日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development To Be Published
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7X6K
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | 分子名称: | 1H-indole-2-carbaldehyde, 3C-like proteinase | 著者 | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | 登録日 | 2022-03-07 | 公開日 | 2022-07-06 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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9EMV
| SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | 著者 | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | 登録日 | 2024-03-11 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development To Be Published
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5SKX
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z126932614 | 分子名称: | 2-[(methylsulfonyl)methyl]-1H-benzimidazole, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | 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 (2.342 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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7CBT
| The crystal structure of SARS-CoV-2 main protease in complex with 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 | 著者 | Shi, Y, Peng, G. | 登録日 | 2020-06-13 | 公開日 | 2020-09-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.346 Å) | 主引用文献 | The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract. Emerg Microbes Infect, 10, 2021
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5RLU
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z744754722 | 分子名称: | 2-(thiophen-2-yl)-1H-imidazole, 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 (2.347 Å) | 主引用文献 | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
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7GN7
| 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 ALP-POS-1cbc2fae-2 (Mpro-P2381) | 分子名称: | (4S)-6-chloro-4-ethyl-N-(isoquinolin-4-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-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 (2.349 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7C8U
| The crystal structure of COVID-19 main protease in complex with 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 | 著者 | Luan, X, Shang, W, Wang, Y, Yin, W, Jiang, Y, Feng, S, Wang, Y, Liu, M, Zhou, R, Zhang, Z, Wang, F, Cheng, W, Gao, M, Wang, H, Wu, W, Tian, R, Tian, Z, Jin, Y, Jiang, H.W, Zhang, L, Xu, H.E, Zhang, S. | 登録日 | 2020-06-03 | 公開日 | 2020-06-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | The crystal structure of COVID-19 main protease in complex with GC376 To Be Published
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8BS2
| Room-temperature structure of SARS-CoV-2 Main protease at 104 MPa helium gas pressure in a sapphire capillary | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Lieske, J, Saouane, S, Guenther, S, Reinke, P.Y.A, Rahmani Mashhour, A, Meents, A. | 登録日 | 2022-11-24 | 公開日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | High-pressure macromolecular crystallography to explore the conformational space of proteins To Be Published
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7DPV
| SARS-CoV-2 3CL protease (3CLpro) in complex with 7-O-methyl-dihydromyricetin | 分子名称: | (2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-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 (2.35 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
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7T70
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6XDH
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7RNW
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8RV4
| SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | 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-phenyl-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 (2.35 Å) | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 To Be Published
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8RZC
| SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 | 分子名称: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-imidazol-1-yl-benzoic acid, ... | 著者 | Kalnins, G. | 登録日 | 2024-02-12 | 公開日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 11 To Be Published
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7XQ7
| The complex structure of WT-Mpro | 分子名称: | 3C-like proteinase nsp5, SODIUM ION | 著者 | Sahoo, P, Lenka, D.R, Kumar, A. | 登録日 | 2022-05-06 | 公開日 | 2023-03-01 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Acs Pharmacol Transl Sci, 6, 2023
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8BWU
| Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor | 分子名称: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, Transcription factor ETV6,Proofreading exoribonuclease nsp14, ZINC ION | 著者 | Konkolova, E, Klima, M, Boura, E, Jin, J, Kaniskan, H.U, Han, Y, Vedadi, M. | 登録日 | 2022-12-07 | 公開日 | 2023-10-11 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes Digit Discov, 2024
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