Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Search by PDB author
5S22
DownloadVisualize
BU of 5s22 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z145120524
分子名称: 2H-1-benzopyran-3-carboxamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.175 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S40
DownloadVisualize
BU of 5s40 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00023824
分子名称: 4-iodanyl-3~{H}-pyridin-2-one, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.187 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4G
DownloadVisualize
BU of 5s4g by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF005
分子名称: Non-structural protein 3, SULFATE ION, [1,2,4]triazolo[4,3-a]pyridin-3-amine
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.172 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2J
DownloadVisualize
BU of 5s2j by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z509756472
分子名称: N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.111 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2Z
DownloadVisualize
BU of 5s2z by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z126932614
分子名称: 2-[(methylsulfonyl)methyl]-1H-benzimidazole, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3F
DownloadVisualize
BU of 5s3f by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57446103
分子名称: DIMETHYL SULFOXIDE, N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3V
DownloadVisualize
BU of 5s3v by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0120
分子名称: (2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.119 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4B
DownloadVisualize
BU of 5s4b by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z3219959731
分子名称: DIMETHYL SULFOXIDE, Non-structural protein 3, pyridazin-3(2H)-one
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.185 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S1W
DownloadVisualize
BU of 5s1w by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z838838708
分子名称: N-(5-bromo-2-oxo-1,2-dihydropyridin-3-yl)acetamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.135 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2F
DownloadVisualize
BU of 5s2f by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z44592329
分子名称: N-phenyl-N'-pyridin-3-ylurea, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.186 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2U
DownloadVisualize
BU of 5s2u by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z85956652
分子名称: N-(3-chloro-2-methylphenyl)glycinamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.034 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3A
DownloadVisualize
BU of 5s3a by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1562205518
分子名称: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.178 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3G
DownloadVisualize
BU of 5s3g by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z384468096
分子名称: N-[(4-phenyloxan-4-yl)methyl]acetamide, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3X
DownloadVisualize
BU of 5s3x by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0136
分子名称: (3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.13 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4E
DownloadVisualize
BU of 5s4e by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2301685688
分子名称: 1H-imidazole-5-carbonitrile, DIMETHYL SULFOXIDE, Non-structural protein 3
著者Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.07 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5SRW
DownloadVisualize
BU of 5srw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer
分子名称: Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SSB
DownloadVisualize
BU of 5ssb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC
分子名称: 4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
5SSP
DownloadVisualize
BU of 5ssp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,S) isomers
分子名称: (1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(1H-indole-5-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2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
5SRR
DownloadVisualize
BU of 5srr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer
分子名称: Non-structural protein 3, [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SSC
DownloadVisualize
BU of 5ssc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X
分子名称: Non-structural protein 3, [3-(5-hydroxy-1,2,4-oxadiazol-3-yl)azetidin-1-yl][5-(methylamino)pyrazin-2-yl]methanone
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
5SRY
DownloadVisualize
BU of 5sry by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218
分子名称: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SSD
DownloadVisualize
BU of 5ssd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCm4000007vvRA - (R,S) isomer
分子名称: (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
5SRX
DownloadVisualize
BU of 5srx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer
分子名称: 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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
5SSE
DownloadVisualize
BU of 5sse by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe
分子名称: 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.15 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
5SRZ
DownloadVisualize
BU of 5srz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers
分子名称: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-06-09
公開日2022-07-06
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

221716

件を2024-06-26に公開中

PDB statisticsPDBj update infoContact PDBjnumon