7L5B
 
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7BH9
 | | SARS-CoV-2 RBD-62 in complex with ACE2 peptidase domain | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike protein S1, ... | | 著者 | Elad, N, Dym, O, Zahradnik, J, Schreiber, G. | | 登録日 | 2021-01-11 | | 公開日 | 2021-02-17 | | 最終更新日 | 2021-09-22 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | SARS-CoV-2 variant prediction and antiviral drug design are enabled by RBD in vitro evolution.
Nat Microbiol, 6, 2021
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7D2Z
 | | Structure of sybody SR31 in complex with the SARS-CoV-2 S Receptor Binding domain (RBD) | | 分子名称: | ACETATE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Li, T, Cai, H, Yao, H, Qin, W, Li, D. | | 登録日 | 2020-09-17 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | A high-affinity RBD-targeting nanobody improves fusion partner's potency against SARS-CoV-2.
Plos Pathog., 17, 2021
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7D30
 | | Structure of sybody MR17-SR31 fusion in complex with the SARS-CoV-2 S Receptor Binding domain (RBD) | | 分子名称: | 1,3-BUTANEDIOL, ACETATE ION, CADMIUM ION, ... | | 著者 | Li, T, Yao, H, Cai, H, Qin, W, Li, D. | | 登録日 | 2020-09-17 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A high-affinity RBD-targeting nanobody improves fusion partner's potency against SARS-CoV-2.
Plos Pathog., 17, 2021
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7DPM
 | | Crystal structure of SARS-CoV-2 Spike RBD in complex with MW06 Fab | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | | 著者 | Wang, J, Jiao, S, Wang, R, Zhang, J, Zhang, M, Wang, M. | | 登録日 | 2020-12-20 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.304 Å) | | 主引用文献 | Characterization of MW06, a human monoclonal antibody with cross-neutralization activity against both SARS-CoV-2 and SARS-CoV.
Mabs, 13, 2021
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7KXB
 | | Crystal structure of SARS-CoV-2 Nsp3 Macrodomain complex with PARG329 | | 分子名称: | BETA-MERCAPTOETHANOL, N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea, Non-structural protein 3, ... | | 著者 | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | | 登録日 | 2020-12-03 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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7L0N
 | | Circulating SARS-CoV-2 spike N439K variants maintain fitness while evading antibody-mediated immunity | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | 著者 | Snell, G, Czudnochowski, N, Dillen, J, Nix, J.C, Croll, T.I, Corti, D. | | 登録日 | 2020-12-11 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Circulating SARS-CoV-2 spike N439K variants maintain fitness while evading antibody-mediated immunity.
Cell, 184, 2021
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7LG7
 | | Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345 | | 分子名称: | 3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide, Non-structural protein 3, SULFATE ION | | 著者 | Arvai, A, Brosey, C.A, Bommagani, S, Link, T, Jones, D.E, Ahmed, Z, Tainer, J.A. | | 登録日 | 2021-01-19 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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7LKR
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKS
 | | 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKT
 | | 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | | 分子名称: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKU
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKV
 | | 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 1,2-ETHANEDIOL, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKW
 | | 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) | | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7LKX
 | | 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e | | 分子名称: | (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | | 登録日 | 2021-02-02 | | 公開日 | 2021-02-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
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7CAC
 | | SARS-CoV-2 S trimer with one RBD in the open state and complexed with one H014 Fab. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H014 Fab, ... | | 著者 | Zhe, L, Cao, L, Deng, Y, Sun, Y, Wang, N, Xie, L, Wang, Y, Rao, Z, Qin, C, Wang, X. | | 登録日 | 2020-06-08 | | 公開日 | 2021-02-24 | | 実験手法 | ELECTRON MICROSCOPY (3.55 Å) | | 主引用文献 | Structural basis for neutralization of SARS-CoV-2 and SARS-CoV by a potent therapeutic antibody.
Science, 369, 2020
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7L7F
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7L7K
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7LBN
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7LBR
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-89 | | 分子名称: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, GLYCEROL, Non-structural protein 3, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-01-08 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7LBS
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-24 | | 分子名称: | 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide, BORIC ACID, GLYCEROL, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-01-08 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7LLF
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83 | | 分子名称: | 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide, BORIC ACID, GLYCEROL, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-02-03 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7LLZ
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69 | | 分子名称: | N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide, Non-structural protein 3, SULFATE ION, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-02-04 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7LOS
 | | SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-65 | | 分子名称: | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide, CHLORIDE ION, Non-structural protein 3, ... | | 著者 | Ratia, K.M, Xiong, R, Thatcher, G.R. | | 登録日 | 2021-02-10 | | 公開日 | 2021-02-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Potent, Novel SARS-CoV-2 PLpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures.
Biorxiv, 2021
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7NFV
 | | Structure of SARS-CoV-2 Papain-like protease PLpro | | 分子名称: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | 著者 | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | | 登録日 | 2021-02-07 | | 公開日 | 2021-02-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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