7GT9
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![BU of 7gt9 by Molmil](/molmil-images/mine/7gt9) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000463b | 分子名称: | (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTA
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![BU of 7gta by Molmil](/molmil-images/mine/7gta) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000065a | 分子名称: | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTD
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![BU of 7gtd by Molmil](/molmil-images/mine/7gtd) | |
7GTE
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![BU of 7gte by Molmil](/molmil-images/mine/7gte) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000646b | 分子名称: | (5S)-5-(trifluoromethyl)-1,4-diazepane, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTG
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![BU of 7gtg by Molmil](/molmil-images/mine/7gtg) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000684a | 分子名称: | (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTH
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![BU of 7gth by Molmil](/molmil-images/mine/7gth) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000637a | 分子名称: | (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTI
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![BU of 7gti by Molmil](/molmil-images/mine/7gti) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000571a | 分子名称: | 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTK
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![BU of 7gtk by Molmil](/molmil-images/mine/7gtk) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000552a | 分子名称: | (4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTL
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![BU of 7gtl by Molmil](/molmil-images/mine/7gtl) | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000554a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTM
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![BU of 7gtm by Molmil](/molmil-images/mine/7gtm) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000543a | 分子名称: | (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTN
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![BU of 7gtn by Molmil](/molmil-images/mine/7gtn) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000625a | 分子名称: | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTO
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![BU of 7gto by Molmil](/molmil-images/mine/7gto) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000602a | 分子名称: | (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GTT
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![BU of 7gtt by Molmil](/molmil-images/mine/7gtt) | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000148a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide, Tyrosine-protein phosphatase non-receptor type 1 | 著者 | Mehlman, T, Ginn, H.M, Keedy, D.A. | 登録日 | 2024-01-03 | 公開日 | 2024-01-24 | 最終更新日 | 2024-04-24 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data. Biorxiv, 2024
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7GYY
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![BU of 7gyy by Molmil](/molmil-images/mine/7gyy) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000006-001 | 分子名称: | 4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GYZ
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![BU of 7gyz by Molmil](/molmil-images/mine/7gyz) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000035-001 | 分子名称: | N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.123 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ0
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![BU of 7gz0 by Molmil](/molmil-images/mine/7gz0) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000051-001 | 分子名称: | (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione, Papain-like protease nsp3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.155 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ1
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![BU of 7gz1 by Molmil](/molmil-images/mine/7gz1) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000061-001 | 分子名称: | 3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.171 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ2
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![BU of 7gz2 by Molmil](/molmil-images/mine/7gz2) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000072-001 | 分子名称: | (2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.137 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ3
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![BU of 7gz3 by Molmil](/molmil-images/mine/7gz3) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000090-001 | 分子名称: | (2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ4
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![BU of 7gz4 by Molmil](/molmil-images/mine/7gz4) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000018-001 | 分子名称: | 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.119 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ5
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![BU of 7gz5 by Molmil](/molmil-images/mine/7gz5) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000050-002 | 分子名称: | 4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ6
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![BU of 7gz6 by Molmil](/molmil-images/mine/7gz6) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000243-001 | 分子名称: | (3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ8
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![BU of 7gz8 by Molmil](/molmil-images/mine/7gz8) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000453-001 | 分子名称: | (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZ9
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![BU of 7gz9 by Molmil](/molmil-images/mine/7gz9) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000462-001 | 分子名称: | Non-structural protein 3, N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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7GZA
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![BU of 7gza by Molmil](/molmil-images/mine/7gza) | Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0000479-001 | 分子名称: | (3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one, Non-structural protein 3 | 著者 | Aschenbrenner, J.C, Fearon, D, Tomlinson, C.W.E, Marples, P.G, Fairhead, M, Balcomb, B.H, Chandran, A.V, Godoy, A.S, Koekemoer, L, Lithgo, R.M, Ni, X, Thompson, W, Wang, S, Wild, C, Williams, E.P, Winokan, M, Walsh, M.A, von Delft, F. | 登録日 | 2024-01-23 | 公開日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre To Be Published
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