Crystal structure of human cytochrome P450 2C9 with bound warfarin

By P. Williams, J. Cosme, A. Ward, H. Angove, D. M. Vinković, H. Jhoti. Nature, 2003

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How researchers see this paper

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Predicting drug metabolism: experiment and/or computation? (2015, background): “Only twelve years ago the first crystal structure of a human microsomal CYP (2C9) was resolved 52 .”
Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management (2023, methodology): “1. a. Systematic or direct method There are three subtypes of systematic methods as follows: i. Conformational search Here, the torsional (dihedral), translational, and rotational degrees of freedom of the ligand’s structural parameter is gradually changed 29,30 . ii.”
Molecular docking: a powerful approach for structure-based drug discovery. (2011, methodology): “Docking, combined with other computational techniques and experimental data, also could be involved in analyzing drug metabolism to obtain some useful information from the cytochrome P450 system [128-130], for example.”
Cytochrome P450 enzymes in drug metabolism: regulation of gene expression, enzyme activities, and impact of genetic variation. (2013, background): “The crystal structure of CYP2C9 has been resolved both unliganded and in complex with warfarin showing evidence for an additional substrate binding pocket (Williams et al., 2003).”