COVID-19特輯

冠狀病毒，2020. 由David S. Goodsell @ RCSB PDB原圖修改

最近爆發的新型冠狀病毒傳染病（Novel Coronavirus disease 2019: COVID-19）對全世界的人們都構成了嚴重威脅。為了儘早了解新病毒（Severe Acute Respiratory Syndrome Coronavirus 2: SARS-CoV-2）以開發出有效的抗病毒藥物，已經有很多科研人員開始了相關蛋白結構的研究，並且將所獲得結構數據存儲與PDB。 PDBj為用戶提供了COVID-19相關數據一覽的門戶頁面，並將於每週三更新當日新發佈的相關數據。

有關該病毒蛋白質的解說，請參見下面的“當月的分子”頁面。

“所有結構”標籤的頁面則逐一羅列了所有的數據，包括由同一研究組提交的系列數據群。 “代表性結構”標籤的頁面精選具有相同胺基酸序列的結構數據中的高分辨率數據，不重複選擇具有同一胺基酸序列的數據，即使該數據可能包含不同的配體。 “最新條目”標籤內包含本週新更新數據。

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

所有結構 (5197)代表性結構 (2266)最新條目 (44)

7HEZ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003649
Descriptor:	(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol, CHLORIDE ION, Non-structural protein 3, ...
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661
Descriptor:	(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol, Non-structural protein 3, trifluoroacetic acid
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003761
Descriptor:	1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.98 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004062
Descriptor:	(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.98 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004064
Descriptor:	Non-structural protein 3, [(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol, [(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004066
Descriptor:	4-{(2S)-3-hydroxy-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}phenol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.97 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003758
Descriptor:	2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.98 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003760
Descriptor:	1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004063
Descriptor:	CHLORIDE ION, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.02 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004329
Descriptor:	(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HF9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004194
Descriptor:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004195
Descriptor:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004331
Descriptor:	(1r,4r)-4-methyl-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.12 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004126
Descriptor:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, 2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.01 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFD

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004127
Descriptor:	2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol, 2-[(1S,3aS,7aR)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-yl]propan-2-ol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.04 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFE

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004128
Descriptor:	2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-2-yl]propan-2-ol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFF

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004307
Descriptor:	(1S,3R)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308
Descriptor:	4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1.04 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004311
Descriptor:	(3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004312
Descriptor:	(1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004313
Descriptor:	(1R,4S,5R)-4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2-oxabicyclo[3.1.1]heptan-4-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004314
Descriptor:	4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004319
Descriptor:	4-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-4-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (1 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004320
Descriptor:	(1R,2R,4S)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.2]octan-2-ol, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

7HFN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004322
Descriptor:	(3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol, CHLORIDE ION, Non-structural protein 3
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.99 Å)
Cite:	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Sci Adv, 11, 2025

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