8BS1
 
 | | Room-temperature structure of SARS-CoV-2 Main protease at atmospheric pressure | | 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 (2.05 Å) | | 主引用文献 | High-pressure macromolecular crystallography to explore the conformational space of proteins
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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7VX1
 | | SARS-CoV-2 Beta variant spike protein in open state | | 分子名称: | Spike glycoprotein | | 著者 | Xu, C, Cong, Y. | | 登録日 | 2021-11-12 | | 公開日 | 2021-11-24 | | 最終更新日 | 2022-03-16 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
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7VXA
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7VX9
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7VX5
 | | ACE2-RBD in SARS-CoV-2 Kappa variant S-ACE2 complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | | 著者 | Xu, C, Cong, Y. | | 登録日 | 2021-11-12 | | 公開日 | 2021-12-01 | | 最終更新日 | 2022-03-16 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
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7VXD
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7VX4
 | | ACE2-RBD in SARS-CoV-2 Beta variant S-ACE2 complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | | 著者 | Xu, C, Cong, Y. | | 登録日 | 2021-11-12 | | 公開日 | 2021-12-01 | | 最終更新日 | 2022-03-16 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
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7VXF
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7VXE
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7VXC
 | | SARS-CoV-2 Kappa variant spike protein in C3 state | | 分子名称: | Angiotensin-converting enzyme 2, Spike glycoprotein | | 著者 | Xu, C, Cong, Y. | | 登録日 | 2021-11-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
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7VXI
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7VXK
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7VXB
 | | SARS-CoV-2 Kappa variant spike protein in C2b state | | 分子名称: | Angiotensin-converting enzyme 2, Spike glycoprotein | | 著者 | Xu, C, Cong, Y. | | 登録日 | 2021-11-12 | | 公開日 | 2021-12-22 | | 最終更新日 | 2022-02-16 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
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7VXM
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8C1A
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7VVT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | | 分子名称: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | | 著者 | Su, H, Nie, T, Li, M, Xu, Y. | | 登録日 | 2021-11-08 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Eur.J.Med.Chem., 231, 2022
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8C19
 | | SARS-CoV-2 NSP3 macrodomain in complex with 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine | | 分子名称: | 1,2-ETHANEDIOL, Non-structural protein 3, [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone | | 著者 | Schuller, M, Ahel, I. | | 登録日 | 2022-12-20 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and Development Strategies for SARS-CoV-2 NSP3 Macrodomain Inhibitors.
Pathogens, 12, 2023
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7VPY
 | | Crystal structure of the neutralizing nanobody P86 against SARS-CoV-2 | | 分子名称: | 1,2-ETHANEDIOL, Nanobody, SULFATE ION | | 著者 | Maeda, R, Fujita, J, Konishi, Y, Kazuma, Y, Yamazaki, H, Anzai, I, Yamaguchi, K, Kasai, K, Nagata, K, Yamaoka, Y, Miyakawa, K, Ryo, A, Shirakawa, K, Makino, F, Matsuura, Y, Inoue, T, Imura, A, Namba, K, Takaori-Kondo, A. | | 登録日 | 2021-10-18 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A panel of nanobodies recognizing conserved hidden clefts of all SARS-CoV-2 spike variants including Omicron.
Commun Biol, 5, 2022
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8DDL
 | | SARS-CoV-2 Main Protease (Mpro) H163A Mutant Apo Structure | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ORF1a polyprotein, ... | | 著者 | Tran, N, McLeod, M.J, Kalyaanamoorthy, S, Ganesan, A, Holyoak, T. | | 登録日 | 2022-06-18 | | 公開日 | 2023-06-28 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.
Nat Commun, 14, 2023
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8CZU
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | | 分子名称: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZT
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d | | 分子名称: | 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8CZV
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | | 分子名称: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-05-25 | | 公開日 | 2022-06-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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8DI5
 | | Cryo-EM structure of SARS-CoV-2 Beta (B.1.351) spike protein in complex with VH domain F6 (focused refinement of RBD and VH F6) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, VH F6 | | 著者 | Zhu, X, Saville, J.W, Mannar, D, Berezuk, A.M, Subramaniam, S. | | 登録日 | 2022-06-28 | | 公開日 | 2022-08-24 | | 実験手法 | ELECTRON MICROSCOPY (3.04 Å) | | 主引用文献 | Potent and broad neutralization of SARS-CoV-2 variants of concern (VOCs) including omicron sub-lineages BA.1 and BA.2 by biparatopic human VH domains.
Iscience, 25, 2022
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8DGY
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) | | 分子名称: | 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | 著者 | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | 登録日 | 2022-06-24 | | 公開日 | 2022-07-06 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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