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PDB: 2479 results
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
5SRX
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BU of 5srx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562503 - (R) isomer
Descriptor: 3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]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 (1.05 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
5SQB
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BU of 5sqb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894390 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-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 (1.05 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
5SPJ
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BU of 5spj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893101964
Descriptor: 5-chloro-N~3~-[(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrazine-2,3-diamine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPN
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BU of 5spn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00010608284
Descriptor: 1-cyclopentyl-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5-sulfonamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPM
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BU of 5spm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00002410346
Descriptor: 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPO
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BU of 5spo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00020289192 - (S) isomer
Descriptor: 6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPP
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BU of 5spp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002155324
Descriptor: 4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPR
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BU of 5spr by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250002852032 - (S) isomer
Descriptor: Non-structural protein 3, [(3S)-1-(7H-purin-6-yl)piperidin-3-yl]acetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPU
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BU of 5spu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer
Descriptor: (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPT
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BU of 5spt by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207
Descriptor: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPS
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BU of 5sps by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00012962804 - (S) isomer
Descriptor: (3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPV
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BU of 5spv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with REAL250003774401
Descriptor: 2-[methyl-[(9-oxidanylidene-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl)carbonyl]amino]ethanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPQ
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BU of 5spq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00014134848 - (R) isomer
Descriptor: (3R)-1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
5SPW
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BU of 5spw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with FRESH00004674769 - (R,S,R) isomer
Descriptor: (1R,5S,6R)-3-(7H-purin-6-yl)-3-azabicyclo[3.2.2]nonane-6-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-06-09
Release date:2022-07-13
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
8ERS
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BU of 8ers by Molmil
PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer
Descriptor: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-12
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
5SQC
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BU of 5sqc by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-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
5SRZ
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BU of 5srz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers
Descriptor: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-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 (1.05 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
5SQ6
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BU of 5sq6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894406
Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]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 (1.05 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
5SQA
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BU of 5sqa by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894395 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-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
5SQ9
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BU of 5sq9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894420 - (R,R) and (S,S) isomers
Descriptor: (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]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
5SQ7
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BU of 5sq7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1445235880
Descriptor: 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-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
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
5SQH
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BU of 5sqh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894431- (S,S) isomer
Descriptor: (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-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

222415

数据于2024-07-10公开中

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