5SOT
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000292637864 - (R) and (S) isomers | | Descriptor: | Non-structural protein 3, {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol, {1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol | | 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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5SOX
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5SOP
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5SQY
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5211314110 - (S,S) isomer | | Descriptor: | (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-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
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5SQV
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5SQU
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5SOV
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5SON
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000920153280 - (R) isomer | | Descriptor: | 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole, 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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5SOS
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5SR0
 | | 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
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5SQX
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5183357278 - (R,R) and (S,S) isomers | | Descriptor: | (1R,2R)-1-[2-amino-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-1-[2-amino-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
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5SOW
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5SOY
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5SOZ
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5SQW
 | | 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
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5SR1
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5SP2
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5SP3
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5SP0
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5SQZ
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5SR2
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5SP9
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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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