PDB: 2065 件ウェブページステータス検索Chemie searchBIRD

---

5SPC	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SP8	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer 分子名称: (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SOJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000642067873 - (R) isomer 分子名称: Non-structural protein 3, [(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]methanol 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPD	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SOQ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000896845531 - (R) isomer 分子名称: 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPE	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398531 - (S,S) isomer 分子名称: (1S,2S)-1-{4-[(methoxycarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SOI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers 分子名称: 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPF	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398569 分子名称: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPA	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-(4-carbamamidobenzamido)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPG	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398585 分子名称: 9-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPB	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[4-(phenylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPI	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers 分子名称: (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SOL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000910475722 - (S,R) isomer 分子名称: (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPH	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398515 - (R,S) isomer 分子名称: (1R,2S)-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPK	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003296134 - (R) isomer 分子名称: 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPL	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000611664196 - (S,S) isomer 分子名称: Non-structural protein 3, [(2S,4S)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl](7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPJ	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964 分子名称: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
5SPN	PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284 分子名称: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, Non-structural protein 3 著者 Correy, G.J, Fraser, J.S. 登録日 2022-06-09 公開日 2022-07-13 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023
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
7RVO	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide 著者 Yang, K, Sankaran, B, Liu, W. 登録日 2021-08-19 公開日 2022-07-20 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
7RVS	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide 著者 Yang, K, Liu, W. 登録日 2021-08-19 公開日 2022-07-20 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
7SL5	Crystal Structure of VP12E7 Fab in complex with SARS-CoV-2 S fusion peptide 分子名称: Heavy chain VP12E7 Fab, Light chain VP12E7 Fab, PRO-SER-LYS-ARG-SER-PHE-ILE-GLU-ASP-LEU-LEU-PHE-ASN 著者 Tortorici, M.A, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2021-10-22 公開日 2022-07-20 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 ACE2-binding exposes the SARS-CoV-2 fusion peptide to broadly neutralizing coronavirus antibodies. Science, 377, 2022
7RVR	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide 著者 Yang, K, Liu, W. 登録日 2021-08-19 公開日 2022-07-20 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.46 Å) 主引用文献 A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
7RW0	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 分子名称: 3C-like proteinase, N-{[(3-chlorophenyl)methoxy]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 2021-08-19 公開日 2022-07-20 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
7RVM	Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 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}-4-methyl-L-leucinamide 著者 Yang, K, Liu, W. 登録日 2021-08-19 公開日 2022-07-20 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022

<51525354555657585960616263646566>