4WGI
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![BU of 4wgi by Molmil](/molmil-images/mine/4wgi) | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | 分子名称: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid, FORMIC ACID, MAGNESIUM ION, ... | 著者 | Clifton, M.C, Fairman, J.W, Fang, C, D'Souza, B, Fulroth, B, Leed, A, McCarren, P, Wang, L, Wang, Y, Kaushik, V, Palmer, M, Wei, G, Golub, T.R, Hubbard, B.K, Serrano-Wu, M.H. | 登録日 | 2014-09-18 | 公開日 | 2014-11-19 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1). Acs Med.Chem.Lett., 5, 2014
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6ZGZ
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![BU of 6zgz by Molmil](/molmil-images/mine/6zgz) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2020-06-20 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGX
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![BU of 6zgx by Molmil](/molmil-images/mine/6zgx) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | 分子名称: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2020-06-20 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGW
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![BU of 6zgw by Molmil](/molmil-images/mine/6zgw) | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | 分子名称: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2020-06-20 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGV
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![BU of 6zgv by Molmil](/molmil-images/mine/6zgv) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2020-06-20 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6EUC
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![BU of 6euc by Molmil](/molmil-images/mine/6euc) | Reactivating oxime bound to Tc AChE's catalytic gorge. | 分子名称: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | 著者 | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | 登録日 | 2017-10-30 | 公開日 | 2018-11-14 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.21998858 Å) | 主引用文献 | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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6FCZ
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![BU of 6fcz by Molmil](/molmil-images/mine/6fcz) | Model of gC1q-Fc complex based on 7A EM map | 分子名称: | Complement C1q subcomponent subunit A, Complement C1q subcomponent subunit B, Complement C1q subcomponent subunit C, ... | 著者 | Ugurlar, D, Howes, S.C, de Kreuk, B.J.K, de Jong, R.N, Beurskens, F.J, Koster, A.J, Parren, P.W.H.I, Sharp, T.H, Gros, P, Koning, R.I. | 登録日 | 2017-12-21 | 公開日 | 2018-02-28 | 最終更新日 | 2018-10-24 | 実験手法 | ELECTRON MICROSCOPY (10 Å) | 主引用文献 | Structures of C1-IgG1 provide insights into how danger pattern recognition activates complement. Science, 359, 2018
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6Q91
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![BU of 6q91 by Molmil](/molmil-images/mine/6q91) | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, Galactokinase, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2018-12-17 | 公開日 | 2019-01-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide To Be Published
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6QJE
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![BU of 6qje by Molmil](/molmil-images/mine/6qje) | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, Galactokinase, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2019-01-24 | 公開日 | 2019-02-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole To Be Published
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5R4O
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![BU of 5r4o by Molmil](/molmil-images/mine/5r4o) | PanDDA analysis group deposition of ground-state model of BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-25 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | PanDDA analysis group deposition of ground-state model To Be Published
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5R4K
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![BU of 5r4k by Molmil](/molmil-images/mine/5r4k) | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000292a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ... | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-24 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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5R4I
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![BU of 5r4i by Molmil](/molmil-images/mine/5r4i) | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000443a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(acetylamino)-N-(4H-1,2,4-triazol-4-yl)benzamide, DIMETHYL SULFOXIDE, ... | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-24 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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5R4J
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![BU of 5r4j by Molmil](/molmil-images/mine/5r4j) | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000280a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine, DIMETHYL SULFOXIDE, ... | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-24 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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5R4H
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![BU of 5r4h by Molmil](/molmil-images/mine/5r4h) | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF, ... | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-24 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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5R4G
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![BU of 5r4g by Molmil](/molmil-images/mine/5r4g) | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a | 分子名称: | 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF | 著者 | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | 登録日 | 2020-02-24 | 公開日 | 2020-04-01 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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8BLV
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![BU of 8blv by Molmil](/molmil-images/mine/8blv) | The PDZ domains of human SDCBP with a bound SDC4 C-terminal peptide | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Syndecan-4, ... | 著者 | Bradshaw, W.J, Katis, V.L, Daniel-Mozo, M, Bountra, C, von Delft, F, Brennan, P.E. | 登録日 | 2022-11-10 | 公開日 | 2022-12-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | The PDZ domains of human SDCBP with a bound SDC4 C-terminal peptide To Be Published
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5FYT
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![BU of 5fyt by Molmil](/molmil-images/mine/5fyt) | Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment (5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (N09996a) | 分子名称: | 1,2-ETHANEDIOL, 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid, CHLORIDE ION, ... | 著者 | Nowak, R, Krojer, T, Johansson, C, Pearce, N, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | 登録日 | 2016-03-09 | 公開日 | 2016-03-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N09996A To be Published
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6Q90
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![BU of 6q90 by Molmil](/molmil-images/mine/6q90) | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | 登録日 | 2018-12-16 | 公開日 | 2019-01-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea To Be Published
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7TVY
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![BU of 7tvy by Molmil](/molmil-images/mine/7tvy) | |
8CIU
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![BU of 8ciu by Molmil](/molmil-images/mine/8ciu) | The FERM domain of human moesin mutant H288A | 分子名称: | Moesin | 著者 | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | 登録日 | 2023-02-10 | 公開日 | 2023-03-01 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.393 Å) | 主引用文献 | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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8CIT
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![BU of 8cit by Molmil](/molmil-images/mine/8cit) | The FERM domain of human moesin mutant L281R | 分子名称: | Moesin | 著者 | Bradshaw, W.J, Katis, V.L, Koekemoer, L, Bountra, C, von Delft, F, Brennan, P.E. | 登録日 | 2023-02-10 | 公開日 | 2023-03-01 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.536 Å) | 主引用文献 | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease. J.Biol.Chem., 299, 2023
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8OTV
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![BU of 8otv by Molmil](/molmil-images/mine/8otv) | Crystal structure of NUDT14 complexed with novel compound | 分子名称: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | 登録日 | 2023-04-21 | 公開日 | 2024-05-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
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7AV8
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![BU of 7av8 by Molmil](/molmil-images/mine/7av8) | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212 | 分子名称: | PH-interacting protein | 著者 | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | 登録日 | 2020-11-04 | 公開日 | 2021-01-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in space group P21212 To Be Published
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8E1A
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![BU of 8e1a by Molmil](/molmil-images/mine/8e1a) | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | 分子名称: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | 著者 | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | 登録日 | 2022-08-10 | 公開日 | 2022-09-14 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors. Cells, 11, 2022
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6EWK
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![BU of 6ewk by Molmil](/molmil-images/mine/6ewk) | T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime. | 分子名称: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | 著者 | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | 登録日 | 2017-11-04 | 公開日 | 2018-11-14 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration. Chemistry, 24, 2018
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