COVID-19特辑

冠状病毒，2020. 由David S. Goodsell @ RCSB PDB原图修改

最近爆发的新型冠状病毒传染病（Novel Coronavirus disease 2019: COVID-19）对全世界的人们都构成了严重威胁。为了尽早了解新病毒（Severe Acute Respiratory Syndrome Coronavirus 2: SARS-CoV-2）以开发出有效的抗病毒药物，已经有很多科研人員开始了相关蛋白结构的研究，并且将所获得的结构数据存储于PDB。 PDBj为用户提供了COVID-19相关数据一览的门户页面，并将于每周三更新当日新发布的相关数据。

有关该病毒蛋白质的解说，请参见下面的“当月的分子”页面。

“所有结构”标签的页面则逐一罗列了所有的结构数据，包括由同一研究组提交的系列数据群。 “代表性结构”标签的页面精选具有相同氨基酸序列的结构数据中的高分辨率数据，不重复选择具同一氨基酸序列的数据，即使该数据可能包含不同配体。 “最新条目”标签内包含本周新更新数据。

Created: 2020-09-03 (last edited: more than 1 year ago)

所有结构 (5519)代表性结构 (2329)最新条目 (113)

7HI1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000712
Descriptor:	(5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000682
Descriptor:	(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.03 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000688
Descriptor:	(5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000689
Descriptor:	(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000737
Descriptor:	(5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004099
Descriptor:	(2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HI7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004197
Descriptor:	(2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-09-16
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.09 Å)
Cite:	Expanding automated multiconformer ligand modeling to macrocycles and fragments. Elife, 14, 2025

7HPI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_6
Descriptor:	6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_28
Descriptor:	(1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79
Descriptor:	(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methanol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_8
Descriptor:	4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42
Descriptor:	(2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.98 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87
Descriptor:	Non-structural protein 3, [(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15
Descriptor:	(3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54
Descriptor:	(1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_25
Descriptor:	4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_50
Descriptor:	(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.04 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPS

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_83
Descriptor:	1-{[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}cyclopropane-1-carboxamide, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_72
Descriptor:	9-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.97 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1718_59
Descriptor:	(3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]piperidine-2,6-dione, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1879_22
Descriptor:	N-(2-acetamido-1,3-thiazole-5-sulfonyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1706_56
Descriptor:	4-{[(1R)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_92
Descriptor:	7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_91
Descriptor:	(1s,3s)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylcyclobutan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

7HPZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1705_34
Descriptor:	6-cyclopropyl-N-{[(3S)-3-hydroxy-1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-12-08
Release date:	2025-08-20
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Ligand screen against SARS-CoV-2 NSP3 macrodomain To be published

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Total results:	5519
Displayed results:	25
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