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PDB: 686 results
5SSF
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BU of 5ssf by Molmil
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
5SS0
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BU of 5ss0 by Molmil
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
5SSG
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BU of 5ssg by Molmil
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
5SS2
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BU of 5ss2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnt000006kx7L
Descriptor: N-{5-[(3-cyano-4-methylphenyl)sulfamoyl]-4-methyl-1,3-thiazol-2-yl}acetamide, 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
5SSH
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BU of 5ssh by Molmil
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
5SS1
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BU of 5ss1 by Molmil
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
5SSI
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BU of 5ssi by Molmil
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
5SS4
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BU of 5ss4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU
Descriptor: (3-{[(thieno[3,2-d]pyrimidine-4-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
5SSJ
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BU of 5ssj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCno00000broQT
Descriptor: 2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-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
5SS3
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BU of 5ss3 by Molmil
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
5SSK
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BU of 5ssk by Molmil
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
5SS5
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BU of 5ss5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpE000000mAwk - (S) isomer
Descriptor: (3S)-3-(4-bromophenyl)-3-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]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
5SSL
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BU of 5ssl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoj00000doMWF
Descriptor: 1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide, 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
5SS7
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BU of 5ss7 by Molmil
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
5SSN
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BU of 5ssn by Molmil
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
5SS6
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BU of 5ss6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClf00000cdzal
Descriptor: 1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-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
5SSO
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BU of 5sso by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers
Descriptor: (8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid, (8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-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
5SS8
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BU of 5ss8 by Molmil
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
5SSM
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BU of 5ssm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166256 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-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
5SS9
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BU of 5ss9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCow000000AiWv - (R) isomer
Descriptor: (3R)-3-(4-bromophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]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
5SSR
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BU of 5ssr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166300
Descriptor: 3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-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
5SRC
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BU of 5src by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,S) isomers
Descriptor: (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid, (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)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 (1.05 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
5SRD
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BU of 5srd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5373433723 - (S) isomer
Descriptor: (8S)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)-6-azaspiro[3.4]octane-8-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
5SRE
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BU of 5sre by Molmil
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
5SRF
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BU of 5srf by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4175156780 - (R) isomer
Descriptor: (3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione, 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

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