5ZZ8
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![BU of 5zz8 by Molmil](/molmil-images/mine/5zz8) | Structure of the Herpes simplex virus type 2 C-capsid with capsid-vertex-specific component | 分子名称: | Major capsid protein, UL17, UL25, ... | 著者 | Wang, J.L, Yuan, S, Zhu, D.J, Tang, H, Wang, N, Chen, W.Y, Gao, Q, Li, Y.H, Wang, J.Z, Liu, H.R, Zhang, X.Z, Rao, Z.H, Wang, X.X. | 登録日 | 2018-05-31 | 公開日 | 2018-10-10 | 最終更新日 | 2019-11-06 | 実験手法 | ELECTRON MICROSCOPY (3.75 Å) | 主引用文献 | Structure of the herpes simplex virus type 2 C-capsid with capsid-vertex-specific component. Nat Commun, 9, 2018
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6GQO
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![BU of 6gqo by Molmil](/molmil-images/mine/6gqo) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | 分子名称: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | 著者 | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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8BQ4
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8BAI
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![BU of 8bai by Molmil](/molmil-images/mine/8bai) | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. | 分子名称: | CYANOCOBALAMIN, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Whittaker, J, Martinez Felices, J.M, Guskov, A, Slotboom, D.J. | 登録日 | 2022-10-11 | 公開日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. To Be Published
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8BAZ
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![BU of 8baz by Molmil](/molmil-images/mine/8baz) | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobalamin. | 分子名称: | COB(II)INAMIDE, CYANIDE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Whittaker, J, Martinez-Felices, J.M, Guskov, A, Slotboom, D.J. | 登録日 | 2022-10-12 | 公開日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The surface-exposed lipo-protein of BtuG2 in complex with cyanocobinamide. To Be Published
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8BB0
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![BU of 8bb0 by Molmil](/molmil-images/mine/8bb0) | The surface-exposed lipo-protein of BtuG2 in complex with hydroxycobalamin. | 分子名称: | ACETATE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Whittaker, J, Felices Martinez, J.M, Guskov, A, Slotboom, D.J. | 登録日 | 2022-10-12 | 公開日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | The surface-exposed lipo-protein of BtuG2 in complex with hydroxycobinamide. To Be Published
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6GQK
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![BU of 6gqk by Molmil](/molmil-images/mine/6gqk) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) | 分子名称: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6GQM
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![BU of 6gqm by Molmil](/molmil-images/mine/6gqm) | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | 分子名称: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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8BWV
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6GRB
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![BU of 6grb by Molmil](/molmil-images/mine/6grb) | eukaryotic junction-resolving enzyme GEN-1 binding with Potassium | 分子名称: | DNA (5'-D(*TP*AP*CP*CP*CP*AP*CP*CP*AP*CP*CP*GP*CP*TP*CP*A)-3'), DNA (5'-D(*TP*GP*AP*GP*CP*GP*GP*TP*GP*GP*TP*TP*GP*GP*T)-3'), MAGNESIUM ION, ... | 著者 | Lilley, D.M.J, Liu, Y, Freeman, D.J. | 登録日 | 2018-06-11 | 公開日 | 2018-09-26 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A monovalent ion in the DNA binding interface of the eukaryotic junction-resolving enzyme GEN1. Nucleic Acids Res., 46, 2018
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6GQQ
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![BU of 6gqq by Molmil](/molmil-images/mine/6gqq) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 35) | 分子名称: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6GQP
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![BU of 6gqp by Molmil](/molmil-images/mine/6gqp) | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | 分子名称: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | 著者 | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6GQL
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![BU of 6gql by Molmil](/molmil-images/mine/6gql) | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | 分子名称: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | 著者 | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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6IV5
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![BU of 6iv5 by Molmil](/molmil-images/mine/6iv5) | Crystal structure of arabidopsis N6-mAMP deaminase MAPDA | 分子名称: | Adenosine/AMP deaminase family protein, PHOSPHATE ION, ZINC ION | 著者 | Wu, B.X, Zhang, D, Nie, H.B, Shen, S.L, Li, S.S, Patel, D.J. | 登録日 | 2018-12-02 | 公開日 | 2019-02-27 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.749 Å) | 主引用文献 | Structure ofArabidopsis thaliana N6-methyl-AMP deaminase ADAL with bound GMP and IMP and implications forN6-methyl-AMP recognition and processing. Rna Biol., 16, 2019
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7LTZ
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![BU of 7ltz by Molmil](/molmil-images/mine/7ltz) | Bruton's tyrosine kinase in complex with compound 51 | 分子名称: | 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-02-20 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 65, 2022
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7LTY
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![BU of 7lty by Molmil](/molmil-images/mine/7lty) | Bruton's tyrosine kinase in complex with compound 23 | 分子名称: | DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK, ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-02-20 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 65, 2022
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2Z1I
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![BU of 2z1i by Molmil](/molmil-images/mine/2z1i) | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K/Q113R/Q115K) | 分子名称: | Ribonuclease HI | 著者 | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | 登録日 | 2007-05-08 | 公開日 | 2007-11-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues J.Biochem.(Tokyo), 142, 2007
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2Z1J
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![BU of 2z1j by Molmil](/molmil-images/mine/2z1j) | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K/Q113R/Q115K/N143K/T145K) | 分子名称: | Ribonuclease HI | 著者 | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | 登録日 | 2007-05-08 | 公開日 | 2007-11-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | 主引用文献 | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues J.Biochem.(Tokyo), 142, 2007
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2Z1H
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![BU of 2z1h by Molmil](/molmil-images/mine/2z1h) | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T92K/Q105K/Q113R/Q115K/N143K/T145K) | 分子名称: | Ribonuclease HI | 著者 | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | 登録日 | 2007-05-08 | 公開日 | 2007-11-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues J.Biochem.(Tokyo), 142, 2007
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2Z1G
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![BU of 2z1g by Molmil](/molmil-images/mine/2z1g) | Crystal structure of E.coli RNase HI surface charged mutant(Q4R/T40E/Q72H/Q76K/Q80E/T92K/Q105K) | 分子名称: | Ribonuclease HI | 著者 | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | 登録日 | 2007-05-08 | 公開日 | 2007-11-13 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Protein Thermostabilization Requires a Fine-tuned Placement of Surface-charged Residues J.Biochem.(Tokyo), 142, 2007
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7N9G
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![BU of 7n9g by Molmil](/molmil-images/mine/7n9g) | Crystal structure of the Abl 1b Kinase domain in complex with Dasatinib and Imatinib | 分子名称: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, PHOSPHATE ION, ... | 著者 | Miller, D.J, Xie, T. | 登録日 | 2021-06-17 | 公開日 | 2022-04-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Imatinib can act as an Allosteric Activator of Abl Kinase. J.Mol.Biol., 434, 2022
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7N4S
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![BU of 7n4s by Molmil](/molmil-images/mine/7n4s) | Bruton's tyrosine kinase in complex with compound 65 | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-06-04 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4R
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![BU of 7n4r by Molmil](/molmil-images/mine/7n4r) | Bruton's tyrosine kinase in complex with compound 21 | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-06-04 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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7N4Q
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![BU of 7n4q by Molmil](/molmil-images/mine/7n4q) | Bruton's tyrosine kinase in complex with compound 45 | 分子名称: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2021-06-04 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 44, 2021
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5E9Z
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![BU of 5e9z by Molmil](/molmil-images/mine/5e9z) | Cytochrome P450 BM3 mutant M11 | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, FE (II) ION, ... | 著者 | Capoferri, L, Leth, R, ter Haar, E, Mohanty, A.K, Grootenhuis, D.J, Vottero, E, Commandeur, J.N.M, Vermeulen, N.P.E, Jorgensen, F.S, Olsen, L, Geerke, D.P. | 登録日 | 2015-10-15 | 公開日 | 2016-01-27 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | 主引用文献 | Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations. Proteins, 84, 2016
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