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)

7HEA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003666
Descriptor:	(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-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

7HEB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003667
Descriptor:	(3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-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

7HEC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003669
Descriptor:	(2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-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

7HED

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670
Descriptor:	CHLORIDE ION, 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 (1.02 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

7HEE

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003671
Descriptor:	(2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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

7HEF

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003673
Descriptor:	(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-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

7HEG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674
Descriptor:	(2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-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 (1.02 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

7HEH

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003675
Descriptor:	(2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-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 (0.98 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

7HEI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003677
Descriptor:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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

7HEJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003679
Descriptor:	(2S)-2-[(3R)-oxolan-3-yl]-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

7HEK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003681
Descriptor:	Non-structural protein 3, [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol, 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

7HEL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003683
Descriptor:	(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
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

7HEM

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003684
Descriptor:	(2R)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
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

7HEN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685
Descriptor:	CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Authors:	Correy, G.J, Fraser, J.S.
Deposit date:	2024-08-15
Release date:	2025-06-11
Method:	X-RAY DIFFRACTION (0.98 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

7HEO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686
Descriptor:	(2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
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

7HEP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003688
Descriptor:	CHLORIDE ION, 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

7HEQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003690
Descriptor:	(2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-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 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

7HER

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003691
Descriptor:	(2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-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 (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

7HES

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003692
Descriptor:	Non-structural protein 3, trifluoroacetic acid, {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol
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

7HET

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003693
Descriptor:	(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol, (2S)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-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 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

7HEU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003695
Descriptor:	2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-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 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

7HEV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003696
Descriptor:	(2R)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
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

7HEW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003697
Descriptor:	(2R)-2-methyl-2-[(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:	2024-08-15
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

7HEX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003733
Descriptor:	DIMETHYL SULFOXIDE, Non-structural protein 3, [(2S,5R)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-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

7HEY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003635
Descriptor:	(2R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol, (2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol, CHLORIDE ION, ...
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

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