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5SRI
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5278734565 - pyrimido-indole core only
Descriptor:
7-fluoro-9H-pyrimido[4,5-b]indol-4-amine, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS0
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn9000000uj1v
Descriptor:
3-hydroxy-N-{2-[(5-methoxypyridine-3-carbonyl)amino]ethyl}pyridine-2-carboxamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
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
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmk000007RhkC
Descriptor:
4-[(6-chloro-5-cyanopyridin-3-yl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS8
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCny000002NPIr
Descriptor:
(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSG
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (R,R) isomer
Descriptor:
(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSK
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) isomer
Descriptor:
(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRH
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265470867 - pyrimido-indole core only
Descriptor:
7-fluoro-9H-pyrimido[4,5-b]indol-4-amine, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRP
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5340019182 - (R) isomer
Descriptor:
(8R)-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid, Non-structural protein 3, trifluoroacetic acid
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS1
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCou000000a2Hm
Descriptor:
(8S)-N-[(4-bromo-3-fluorophenyl)methanesulfonyl]pyrazolo[1,5-a]pyridine-3-carboxamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSA
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer
Descriptor:
Non-structural protein 3, [(1r,3r)-3-{[(thieno[2,3-c]pyridine-5-carbonyl)amino]methyl}cyclobutyl]acetic acid
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSH
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpx000006Mh4L - (S) isomer
Descriptor:
3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRK
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433775 - (R) isomer
Descriptor:
(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRW
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer
Descriptor:
Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS3
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ
Descriptor:
N-{5-[(3-cyanophenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}propanamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSI
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCn500000bifGU
Descriptor:
(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSN
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,S) isomer
Descriptor:
(1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRE
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562530 - (R) isomer
Descriptor:
(5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SRL
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5352447655 - (R,R) isomer
Descriptor:
Non-structural protein 3, [(2R,6R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-(hydroxymethyl)morpholin-2-yl]acetic acid
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
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
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5265428218
Descriptor:
1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.05 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SS7
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnz000004Qo8S
Descriptor:
4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
5SSF
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCmr000000sTGN
Descriptor:
4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide, Non-structural protein 3
Authors:
Correy, G.J
,
Fraser, J.S.
Deposit date:
2022-06-09
Release date:
2022-07-06
Last modified:
2023-09-20
Method:
X-RAY DIFFRACTION (1.15 Å)
Cite:
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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219869
PDB entries from 2024-05-15