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7HEK
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BU of 7hek by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003681
Descriptor: Non-structural protein 3, [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HE6
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BU of 7he6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003660
Descriptor: (2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, Non-structural protein 3, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.07 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HE8
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BU of 7he8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003664
Descriptor: (3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HE9
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BU of 7he9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003665
Descriptor: (2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HF0
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BU of 7hf0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661
Descriptor: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFG
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BU of 7hfg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308
Descriptor: 4,4-difluoro-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEA
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BU of 7hea by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003666
Descriptor: (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HED
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BU of 7hed by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670
Descriptor: CHLORIDE ION, Non-structural protein 3, trifluoroacetic acid, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEH
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BU of 7heh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003675
Descriptor: (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFV
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BU of 7hfv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005158
Descriptor: (2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol, (2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol, CHLORIDE ION, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEL
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BU of 7hel by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003683
Descriptor: (2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEG
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BU of 7heg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674
Descriptor: (2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEF
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BU of 7hef by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003673
Descriptor: (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol, CHLORIDE ION, Non-structural protein 3, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEB
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BU of 7heb by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003667
Descriptor: (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol, Non-structural protein 3, trifluoroacetic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HF1
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BU of 7hf1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003761
Descriptor: 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFH
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BU of 7hfh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004311
Descriptor: (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-3-ol, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFX
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BU of 7hfx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005266
Descriptor: 2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEI
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BU of 7hei by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003677
Descriptor: (2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, Non-structural protein 3, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEO
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BU of 7heo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686
Descriptor: (2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, (2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HF2
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BU of 7hf2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004062
Descriptor: (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEN
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BU of 7hen by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685
Descriptor: CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HF3
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BU of 7hf3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004064
Descriptor: Non-structural protein 3, [(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol, [(2S,4R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFI
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BU of 7hfi by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004312
Descriptor: (1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HFY
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BU of 7hfy by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006217
Descriptor: 1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEP
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BU of 7hep by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003688
Descriptor: CHLORIDE ION, Non-structural protein 3, trifluoroacetic acid, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-15
Release date:2025-06-11
Method:X-RAY DIFFRACTION (1 Å)
Cite:Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025

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数据于2025-07-09公开中

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