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PDB: 354 件
7FR9
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BU of 7fr9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1367095370
分子名称: N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2022-10-20
公開日2022-11-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7TWT
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BU of 7twt by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form)
分子名称: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 4 (P43 crystal form)
To Be Published
7TX1
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BU of 7tx1 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 10 (P43 crystal form)
分子名称: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 10 (P43 crystal form)
To Be Published
7TWY
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BU of 7twy by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 8 (P43 crystal form)
分子名称: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 8 (P43 crystal form)
To Be Published
7TWW
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BU of 7tww by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form)
分子名称: CITRIC ACID, Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (P43 crystal form)
To Be Published
7TX0
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BU of 7tx0 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form)
分子名称: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.84 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 9 (P43 crystal form)
To Be Published
7TWX
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BU of 7twx by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form)
分子名称: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
著者Correy, G.J, Fraser, J.S.
登録日2022-02-07
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (0.9 Å)
主引用文献Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 7 (P43 crystal form)
To Be Published
5RVR
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BU of 5rvr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016052862
分子名称: 1H-indazole, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.04 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
5RVP
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BU of 5rvp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817
分子名称: ISOQUINOLIN-1-AMINE, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.04 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
5RVM
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BU of 5rvm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088
分子名称: 4-HYDROXYBENZAMIDE, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.03 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
5RVU
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BU of 5rvu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002506130
分子名称: 6-phenylpyridine-3-carboxylic acid, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.2 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
5RVT
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BU of 5rvt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714
分子名称: 6-methyl-1H-indole-2-carboxylic acid, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.26 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
5RVO
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BU of 5rvo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000013514509
分子名称: 2-AMINOQUINAZOLIN-4(3H)-ONE, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.52 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
5RVN
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BU of 5rvn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332748
分子名称: 4-METHOXYBENZOIC ACID, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.26 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
5RVL
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BU of 5rvl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000149580
分子名称: 4-METHYLPYRIDIN-2-AMINE, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.36 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
5RVS
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BU of 5rvs by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000159004
分子名称: 5-phenylpyridine-3-carboxylic acid, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.52 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
5RVK
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BU of 5rvk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810
分子名称: 7-bromo-5-methyl-1H-indole-2,3-dione, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.46 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
5RVV
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BU of 5rvv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197
分子名称: 6-methyl-1H-indole-3-carboxylic acid, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.42 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
5RVQ
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BU of 5rvq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002508153
分子名称: 5-methyl-1H-indole-2-carboxylic acid, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.08 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
5RVJ
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BU of 5rvj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001612349
分子名称: 6-amino-2H-chromen-2-one, Non-structural protein 3
著者Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
登録日2020-10-02
公開日2020-12-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.2 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
5SQA
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BU of 5sqa by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers
分子名称: (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-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 (1.05 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
5SQD
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BU of 5sqd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers
分子名称: (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-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 (1.05 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
5SQI
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BU of 5sqi by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5016127255 - (R,R) and (S,S) isomers
分子名称: (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-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2022-07-06
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
5SQU
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BU of 5squ by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335
分子名称: DIMETHYL SULFOXIDE, N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-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 (1.05 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
5SR1
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BU of 5sr1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer
分子名称: (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione, 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

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件を2024-10-09に公開中

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