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 | Descriptor: | Major capsid protein, UL17, UL25, ... | Authors: | 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. | Deposit date: | 2018-05-31 | Release date: | 2018-10-10 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | 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) | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | 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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![BU of 8bq4 by Molmil](/molmil-images/mine/8bq4) | |
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. | Descriptor: | CYANOCOBALAMIN, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Whittaker, J, Martinez Felices, J.M, Guskov, A, Slotboom, D.J. | Deposit date: | 2022-10-11 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | 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. | Descriptor: | COB(II)INAMIDE, CYANIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Whittaker, J, Martinez-Felices, J.M, Guskov, A, Slotboom, D.J. | Deposit date: | 2022-10-12 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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. | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Whittaker, J, Felices Martinez, J.M, Guskov, A, Slotboom, D.J. | Deposit date: | 2022-10-12 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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) | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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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![BU of 8bwv by Molmil](/molmil-images/mine/8bwv) | |
6GRB
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![BU of 6grb by Molmil](/molmil-images/mine/6grb) | eukaryotic junction-resolving enzyme GEN-1 binding with Potassium | Descriptor: | 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, ... | Authors: | Lilley, D.M.J, Liu, Y, Freeman, D.J. | Deposit date: | 2018-06-11 | Release date: | 2018-09-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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) | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | 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) | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | 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) | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2018-06-07 | Release date: | 2018-09-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 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 | Descriptor: | Adenosine/AMP deaminase family protein, PHOSPHATE ION, ZINC ION | Authors: | Wu, B.X, Zhang, D, Nie, H.B, Shen, S.L, Li, S.S, Patel, D.J. | Deposit date: | 2018-12-02 | Release date: | 2019-02-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | 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 | Descriptor: | 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, ... | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-02-20 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-02-20 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | 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) | Descriptor: | Ribonuclease HI | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | Deposit date: | 2007-05-08 | Release date: | 2007-11-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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) | Descriptor: | Ribonuclease HI | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | Deposit date: | 2007-05-08 | Release date: | 2007-11-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | 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) | Descriptor: | Ribonuclease HI | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | Deposit date: | 2007-05-08 | Release date: | 2007-11-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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) | Descriptor: | Ribonuclease HI | Authors: | You, D.J, Fukuchi, S, Nishikawa, K, Koga, Y, Takano, K, Kanaya, S. | Deposit date: | 2007-05-08 | Release date: | 2007-11-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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 | Descriptor: | 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, ... | Authors: | Miller, D.J, Xie, T. | Deposit date: | 2021-06-17 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 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 | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 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 | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Metrick, C.M, Marcotte, D.J. | Deposit date: | 2021-06-04 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 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 | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Bifunctional cytochrome P450/NADPH--P450 reductase, FE (II) ION, ... | Authors: | 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. | Deposit date: | 2015-10-15 | Release date: | 2016-01-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | 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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