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5RT7
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BU of 5rt7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276
Descriptor: 1H-PYRROLO[2,3-B]PYRIDINE, Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RTO
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BU of 5rto by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302
Descriptor: 4-PIPERIDINO-PIPERIDINE, Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RU6
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BU of 5ru6 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764
Descriptor: Non-structural protein 3, naphthalene-2-carboximidamide
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RUO
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BU of 5ruo by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100
Descriptor: 4-chloro-1H-indole-2-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RV2
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BU of 5rv2 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000311783
Descriptor: N-benzylpyrazine-2-carboxamide, Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-09-28
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RVK
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BU of 5rvk by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002977810
Descriptor: 7-bromo-5-methyl-1H-indole-2,3-dione, Non-structural protein 3
Authors:Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-10-02
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5RVV
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BU of 5rvv by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000020269197
Descriptor: 6-methyl-1H-indole-3-carboxylic acid, Non-structural protein 3
Authors:Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-10-02
Release date:2020-12-16
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2E
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BU of 5s2e by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1152242726
Descriptor: N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.116 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2R
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BU of 5s2r by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57292369
Descriptor: 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.132 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2V
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BU of 5s2v by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1186029914
Descriptor: (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.081 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S37
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BU of 5s37 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1954800564
Descriptor: 5-methoxy-1,3-benzothiazol-2-amine, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3B
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BU of 5s3b by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741966151
Descriptor: N-[(piperidin-4-yl)methyl]methanesulfonamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.091 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3N
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BU of 5s3n by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z287484230
Descriptor: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.185 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3S
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BU of 5s3s by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0103
Descriptor: 1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.039 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3Y
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BU of 5s3y by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0012
Descriptor: (2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.113 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S48
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BU of 5s48 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982125
Descriptor: 1~{H}-pyridin-2-one, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.074 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4D
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BU of 5s4d by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1741982441
Descriptor: (2S)-2-HYDROXYPROPANOIC ACID, DIMETHYL SULFOXIDE, LACTIC ACID, ...
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S27
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BU of 5s27 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1262398530
Descriptor: 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.126 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S1U
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BU of 5s1u by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-52144
Descriptor: (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2M
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BU of 5s2m by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661
Descriptor: N-(3-methylbenzene-1-carbonyl)glycine, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.136 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2I
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BU of 5s2i by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57299529
Descriptor: Non-structural protein 3, ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.085 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S34
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BU of 5s34 by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941
Descriptor: (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, DIMETHYL SULFOXIDE, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.057 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S2Y
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BU of 5s2y by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z19727416
Descriptor: (2R)-2-(4-chlorophenoxy)propanamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.052 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3O
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BU of 5s3o by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020
Descriptor: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.188 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S3D
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BU of 5s3d by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z30820160
Descriptor: DIMETHYL SULFOXIDE, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Non-structural protein 3
Authors:Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F.
Deposit date:2020-11-02
Release date:2021-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.187 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021

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