5SP1
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186 | | Descriptor: | 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-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 (1.03 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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5SP7
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010903509 - (S,S) isomer | | Descriptor: | (1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-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
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5SP6
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5SR3
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5SR6
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5SP4
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5SPC
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894387 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-[(5,6,7,8-tetrahydro-1,8-naphthyridine-3-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: | 2022-07-13 | | 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
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5SP8
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894415 - (S) isomer | | Descriptor: | (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-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
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5SR7
 | | 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
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5SR5
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5SPD
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398539 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[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: | 2022-07-13 | | 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
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5SPE
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5SPF
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5SR8
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5SRB
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5SPG
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5SPI
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4574659604 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]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: | 2022-07-13 | | 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
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5SPH
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5SRA
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5SR9
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5SPK
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5SPL
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5SPJ
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5SPN
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5SPM
 | | 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
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