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7HJP
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BU of 7hjp by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000037405164
Descriptor: (2-methylquinolin-4-yl)methanol, 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 (1.6 Å)
Cite:Fragment screen against ABLE
To be published
7HJQ
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BU of 7hjq by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000017744334
Descriptor: 6-fluoro-1,3-benzothiazol-2-amine, 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 (1.58 Å)
Cite:Fragment screen against ABLE
To be published
7HJR
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BU of 7hjr by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000042783023
Descriptor: 2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine, 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 (1.55 Å)
Cite:Fragment screen against ABLE
To be published
7HJS
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BU of 7hjs by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000109930
Descriptor: 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER, 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 (1.57 Å)
Cite:Fragment screen against ABLE
To be published
7HJT
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BU of 7hjt by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000098208711
Descriptor: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid, 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 (1.58 Å)
Cite:Fragment screen against ABLE
To be published
7HJU
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BU of 7hju by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000039132637
Descriptor: 1H-imidazole-2-sulfonamide, 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 (1.56 Å)
Cite:Fragment screen against ABLE
To be published
7HJV
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BU of 7hjv by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000173360
Descriptor: De novo designed ABLE protein, PYROQUILON
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-10-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Fragment screen against ABLE
To be published
7HJW
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BU of 7hjw by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000002571408
Descriptor: 4-FLUOROBENZENESULFONAMIDE, 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 (1.58 Å)
Cite:Fragment screen against ABLE
To be published
7HJX
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BU of 7hjx by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000066090
Descriptor: 4-(1H-IMIDAZOL-1-YL)PHENOL, 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 (1.55 Å)
Cite:Fragment screen against ABLE
To be published
7HJY
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BU of 7hjy by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000389796
Descriptor: 2-amino-4-fluorobenzoic acid, DIMETHYL SULFOXIDE, 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 (1.58 Å)
Cite:Fragment screen against ABLE
To be published
7HJZ
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BU of 7hjz by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000016697555
Descriptor: 2-(5-chloranyl-1H-indol-3-yl)ethanenitrile, 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 (1.6 Å)
Cite:Fragment screen against ABLE
To be published
7HK0
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BU of 7hk0 by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000004774482
Descriptor: 6-bromanyl-1,3-benzothiazol-2-amine, 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 (1.59 Å)
Cite:Fragment screen against ABLE
To be published
7HK1
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BU of 7hk1 by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000107891
Descriptor: De novo designed ABLE protein, thieno[3,2-b]thiophene-5-carboxylic acid
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-10-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Fragment screen against ABLE
To be published
7HK2
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BU of 7hk2 by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000034687
Descriptor: DIPHENYLACETIC ACID, 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 (1.55 Å)
Cite:Fragment screen against ABLE
To be published
7HK3
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BU of 7hk3 by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000053963
Descriptor: 1-benzofuran-2-carboxylic acid, 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 (1.55 Å)
Cite:Fragment screen against ABLE
To be published
7HK4
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BU of 7hk4 by Molmil
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000038866729
Descriptor: 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid, 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 (1.59 Å)
Cite:Fragment screen against ABLE
To be published
7HPI
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BU of 7hpi by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1717_6
Descriptor: 6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPJ
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BU of 7hpj by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_28
Descriptor: (1R,2S)-2-[(thieno[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPK
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BU of 7hpk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_79
Descriptor: (6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methanol, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPL
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BU of 7hpl by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1715_8
Descriptor: 4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPM
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BU of 7hpm by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_42
Descriptor: (2S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.98 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPN
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BU of 7hpn by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1708_87
Descriptor: Non-structural protein 3, [(3R)-3-(propan-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPO
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BU of 7hpo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_15
Descriptor: (3R)-1-(5-cyanopyridin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPP
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BU of 7hpp by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1695_54
Descriptor: (1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide, CHLORIDE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
7HPQ
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BU of 7hpq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with CACHE3HI_1696_25
Descriptor: 4-[(2,4,6-trifluorophenyl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2024-12-08
Release date:2025-08-20
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published

240681

数据于2025-08-20公开中

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