PDB: 1856 件ウェブページステータス検索Chemie searchBIRD

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8DIG	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 分子名称: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-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 (2.45 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
8DIC	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde 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 (2.09 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
8DIE	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde 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 (1.9 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
8DII	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 分子名称: (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide, 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 (2.59 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
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
8DID	Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 分子名称: 3C-like proteinase nsp5, 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde 著者 Singh, I, Shoichet, B.K. 登録日 2022-06-29 公開日 2023-07-05 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.95 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
7SDC	Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 分子名称: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase 著者 Yang, K.S, Liu, W.R. 登録日 2021-09-29 公開日 2022-11-09 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
7SDA	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 分子名称: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide 著者 Yang, K.S, Liu, W.R. 登録日 2021-09-29 公開日 2022-11-09 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
7SD9	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 分子名称: 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide 著者 Yang, K.S, Liu, W.R. 登録日 2021-09-29 公開日 2022-11-09 最終更新日 2024-03-20 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease. J.Med.Chem., 66, 2023
7TE0	Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332 分子名称: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase 著者 Yang, K.S, Liu, W.R. 登録日 2022-01-03 公開日 2022-01-12 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir. J.Med.Chem., 65, 2022
8F2E	Crystal Structure of the CoV-Y domain of SARS-CoV-2 Nonstructural Protein 3 分子名称: GLYCEROL, Papain-like protease nsp3 著者 Li, Y, Shi, W, Hao, B. 登録日 2022-11-07 公開日 2023-03-08 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.43 Å) 主引用文献 Crystal structure of the CoV-Y domain of SARS-CoV-2 nonstructural protein 3. Sci Rep, 13, 2023
7JQ2	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JPY	Crystal structure of the SARS-CoV-2 main protease in its apo-form 分子名称: 3C-like proteinase 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JQ4	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JQ0	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JQ1	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JPZ	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 分子名称: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JQ5	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 分子名称: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7JQ3	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide 著者 Yang, K, Liu, W. 登録日 2020-08-10 公開日 2020-12-23 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*. Chemmedchem, 16, 2021
7XOG	Cryo-EM structure of S glycoprotein encoded by the Covid-19 mRNA vaccine candidate RQ3013 (Postfusion state) 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, Spike glycoprotein,peptide, ... 著者 Wu, Z, Yu, Z, Tan, S, Lu, J, Lu, G, Lin, J. 登録日 2022-05-01 公開日 2024-03-20 実験手法 ELECTRON MICROSCOPY (3.5 Å) 主引用文献 Preclinical evaluation of RQ3013, a broad-spectrum mRNA vaccine against SARS-CoV-2 variants. Sci Bull (Beijing), 68, 2023
7C8K	Structural basis for cross-species recognition of COVID-19 virus spike receptor binding domain to bat ACE2 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, Angiotensin-converting enzyme, ... 著者 Liu, K.F, Wang, J, Tan, S.G, Niu, S, Wu, L.L, Zhang, Y.F, Pan, X.Q, Meng, Y.M, Chen, Q, Wang, Q.H, Wang, H.W, Qi, J.X, Gao, G.F. 登録日 2020-06-02 公開日 2021-01-27 実験手法 ELECTRON MICROSCOPY (3.2 Å) 主引用文献 Cross-species recognition of SARS-CoV-2 to bat ACE2. Proc.Natl.Acad.Sci.USA, 118, 2021
7BQY	THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom 分子名称: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE 著者 Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. 登録日 2020-03-26 公開日 2020-04-22 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. Nature, 582, 2020
7C8J	Structural basis for cross-species recognition of COVID-19 virus spike receptor binding domain to bat ACE2 分子名称: Angiotensin-converting enzyme, SARS-CoV-2 Receptor binding domain, ZINC ION 著者 Liu, K.F, Wang, J, Tan, S.G, Niu, S, Wu, L.L, Zhang, Y.F, Pan, X.Q, Meng, Y.M, Chen, Q, Wang, Q.H, Wang, H.W, Qi, J.X, Gao, G.F. 登録日 2020-06-01 公開日 2021-01-27 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (3.18 Å) 主引用文献 Cross-species recognition of SARS-CoV-2 to bat ACE2. Proc.Natl.Acad.Sci.USA, 118, 2021
7LM8	Crystal structure of SARS-CoV-2 spike protein receptor-binding domain in complex with two cross-neutralizing antibodies CV38-142 and COVA1-16 Fabs isolated from COVID-19 patients 分子名称: 1,2-ETHANEDIOL, COVA1-16 Fab heavy chain, COVA1-16 Fab light chain, ... 著者 Liu, H, Wilson, I.A. 登録日 2021-02-05 公開日 2021-03-31 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.936 Å) 主引用文献 A combination of cross-neutralizing antibodies synergizes to prevent SARS-CoV-2 and SARS-CoV pseudovirus infection. Cell Host Microbe, 29, 2021
7LCR	Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability 分子名称: 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide 著者 Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. 登録日 2021-01-11 公開日 2022-12-07 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021

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