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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
5SQ8
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BU of 5sq8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445261766
Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzothiophene-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 (1.05 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
5SRO
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BU of 5sro by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562509 - (R) and (S) isomers
Descriptor: (8R)-6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid, (8S)-6-(7-bromo-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 (1.05 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
5SQD
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BU of 5sqd by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894382 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,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 (1.05 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
5SRT
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BU of 5srt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562791 - (R) isomer
Descriptor: 7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole, 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
5SQP
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BU of 5sqp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5028367859 - (S) isomer
Descriptor: (8S)-6-(6-anilinopyrimidin-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 (1.05 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
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
5SQU
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BU of 5squ by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250004627335
Descriptor: DIMETHYL SULFOXIDE, N,3-dimethyl-N-(1H-tetrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-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
5SQ5
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BU of 5sq5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894407 - (R,S) and (S,S) isomers
Descriptor: (1R,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-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 (1.05 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
5SR7
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BU of 5sr7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914649782 - (R,R,S) and (S,S,R) isomers
Descriptor: (1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid, (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-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
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
5SR0
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BU of 5sr0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3649721459 - (R,S) and (S,R) isomers
Descriptor: (1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol, (1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol, 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
5SRM
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BU of 5srm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3860662215 - (R) and (S) isomers
Descriptor: Non-structural protein 3, [(2R)-6,6-dimethyl-4-(9H-pyrimido[4,5-b]indol-4-yl)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
5SRR
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BU of 5srr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4158218973 - (S,S) isomer
Descriptor: Non-structural protein 3, [(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
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
5SR6
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BU of 5sr6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3011799020 - (R) isomer
Descriptor: (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-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 (1.05 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
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
5SRQ
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BU of 5srq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z3831836449 - (R) isomer
Descriptor: Non-structural protein 3, [(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
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
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
5SQK
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BU of 5sqk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2479782408 - (R,S) isomer
Descriptor: (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol, 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
5SSE
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BU of 5sse by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCoD000001aHBe
Descriptor: 2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-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
5SQW
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BU of 5sqw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5014193706 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-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 (1.05 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
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
5SSQ
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BU of 5ssq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166291
Descriptor: 3-{[(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
5SR8
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BU of 5sr8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4914650235 - (S) isomer
Descriptor: Non-structural protein 3, [(6S)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-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 (1.1 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

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