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7HC4
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BU of 7hc4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367
Descriptor: CHLORIDE ION, Non-structural protein 3, ethyl {4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}carbamate
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HC5
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BU of 7hc5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3765
Descriptor: (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HC6
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BU of 7hc6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764
Descriptor: (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HC7
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BU of 7hc7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051
Descriptor: CHLORIDE ION, N-cyclopropyl-N'-{4-[(2-oxopyrrolidin-1-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}urea, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HC8
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BU of 7hc8 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763
Descriptor: (5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HC9
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BU of 7hc9 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762
Descriptor: (5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HCA
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BU of 7hca by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636
Descriptor: 1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5,5-dimethylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-08-01
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HHS
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BU of 7hhs by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000411
Descriptor: 1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHT
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BU of 7hht by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000372
Descriptor: 1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one, BROMIDE ION, DIMETHYL SULFOXIDE, ...
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHU
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BU of 7hhu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000528
Descriptor: (3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHV
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BU of 7hhv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000527
Descriptor: (3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHW
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BU of 7hhw by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000724
Descriptor: (5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHX
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BU of 7hhx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000729
Descriptor: 4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHY
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BU of 7hhy by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000700
Descriptor: (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HHZ
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BU of 7hhz by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000703
Descriptor: (5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI0
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BU of 7hi0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000708
Descriptor: (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI1
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BU of 7hi1 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000712
Descriptor: (5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI2
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BU of 7hi2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000682
Descriptor: (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI3
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BU of 7hi3 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000688
Descriptor: (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI4
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BU of 7hi4 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000689
Descriptor: (5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI5
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BU of 7hi5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000737
Descriptor: (5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI6
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BU of 7hi6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004099
Descriptor: (2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HI7
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BU of 7hi7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004197
Descriptor: (2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-09-16
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Expanding automated multiconformer ligand modeling to macrocycles and fragments.
Elife, 14, 2025
7HIY
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BU of 7hiy by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000058111
Descriptor: 7-hydroxy-2H-chromen-2-one, De novo designed ABLE protein
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-10-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment screen against ABLE
To be published
7HIZ
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BU of 7hiz by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000008579298
Descriptor: De novo designed ABLE protein, QUINOLIN-2(1H)-ONE
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-10-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Fragment screen against ABLE
To be published

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PDB entries from 2025-08-20

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