7HHT
 
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7HHU
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7HHV
 | | 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
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7HHW
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7HHX
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7HHY
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7HHZ
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7HI0
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7HI1
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7HI2
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7HI3
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7HI4
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7HI5
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7HI6
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7HI7
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7HIA
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182) | | Descriptor: | (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
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7HIB
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
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7HIC
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483) | | Descriptor: | (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIE
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488) | | Descriptor: | (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIG
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIH
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIJ
 | | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-02 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
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7HIL
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188488-01 (CHIKV_MacB-x2129) | | Descriptor: | 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-04 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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7HIM
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188465-01 (CHIKV_MacB-x2188) | | Descriptor: | 2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-04 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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7HIN
 | | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188476-02 (CHIKV_MacB-x2343) | | Descriptor: | 1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Almahli, H, Balcomb, B.H, Capkin, E, Chandran, A.V, Chen, W, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Saleem, R.S.Z, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Todd, M.H, Fearon, D, von Delft, F. | | Deposit date: | 2024-10-04 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center
To Be Published
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