Prediction of three-dimensional structures and structural flexibilities of wild-type and mutant cytochrome P450 1A2 using molecular dynamics simulations.

[1]  Y. Fujii‐Kuriyama,et al.  Probing the role of lysines and arginines in the catalytic function of cytochrome P450d by site-directed mutagenesis. Interaction with NADPH-cytochrome P450 reductase. , 1991, The Journal of biological chemistry.

[2]  G H Loew,et al.  Construction of a 3D model of cytochrome P450 2B4. , 1997, Protein engineering.

[3]  I. Vakser,et al.  Identification of the Binding Site on Cytochrome P450 2B4 for Cytochrome b 5 and Cytochrome P450 Reductase* , 1998, The Journal of Biological Chemistry.

[4]  D. Nelson,et al.  Cytochrome P450 and the individuality of species. , 1999, Archives of biochemistry and biophysics.

[5]  P. Anzenbacher,et al.  Cytochromes P450 and metabolism of xenobiotics , 2001, Cellular and Molecular Life Sciences CMLS.

[6]  M. Machius,et al.  Pivotal role of water in the mechanism of P450BM-3. , 2001, Biochemistry.

[7]  D. Russell,et al.  Clinical importance of the cytochromes P450 , 2002, The Lancet.

[8]  James R. Halpert,et al.  An open conformation of mammalian cytochrome P450 2B4 at 1.6-Å resolution , 2003, Proceedings of the National Academy of Sciences of the United States of America.

[9]  F Peter Guengerich,et al.  Functional characterization of four allelic variants of human cytochrome P450 1A2. , 2004, Archives of biochemistry and biophysics.

[10]  Eric F. Johnson,et al.  Structure of Mammalian Cytochrome P450 2B4 Complexed with 4-(4-Chlorophenyl)imidazole at 1.9-Å Resolution , 2004, Journal of Biological Chemistry.

[11]  Shuichi Hirono,et al.  Studies of Binding Modes of (S)-Mephenytoin to Wild Types and Mutants of Cytochrome P450 2C19 and 2C9 Using Homology Modeling and Computational Docking , 2004, Pharmaceutical Research.

[12]  Spencer S Ericksen,et al.  The effect of reciprocal active site mutations in human cytochromes P450 1A1 and 1A2 on alkoxyresorufin metabolism. , 2004, Archives of biochemistry and biophysics.

[13]  Kazuo Komamura,et al.  Six Novel Nonsynonymous CYP1A2 Gene Polymorphisms: Catalytic Activities of the Naturally Occurring Variant Enzymes , 2004, Journal of Pharmacology and Experimental Therapeutics.

[14]  B. Kemper,et al.  Structural basis for the role in protein folding of conserved proline-rich regions in cytochromes P450. , 2004, Toxicology and applied pharmacology.

[15]  Takashi Isobe,et al.  FUNCTIONAL ANALYSIS OF THREE CYP1A2 VARIANTS FOUND IN A JAPANESE POPULATION , 2005, Drug Metabolism and Disposition.

[16]  AKIFUMI ODA,et al.  New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models , 2005, J. Comput. Chem..

[17]  James R. Halpert,et al.  Structure of Microsomal Cytochrome P450 2B4 Complexed with the Antifungal Drug Bifonazole , 2006, Journal of Biological Chemistry.

[18]  Marcel J. de Groot,et al.  Designing better drugs: predicting cytochrome P450 metabolism. , 2006 .

[19]  T. Sjögren,et al.  Structural basis for ligand promiscuity in cytochrome P450 3A4 , 2006, Proceedings of the National Academy of Sciences.

[20]  Surendra S. Negi,et al.  Conformational Flexibility of Mammalian Cytochrome P450 2B4 in Binding Imidazole Inhibitors with Different Ring Chemistry and Side Chains , 2006, Journal of Biological Chemistry.

[21]  C David Stout,et al.  Adaptations for the Oxidation of Polycyclic Aromatic Hydrocarbons Exhibited by the Structure of Human P450 1A2*♦ , 2007, Journal of Biological Chemistry.

[22]  Rebecca C Wade,et al.  The ins and outs of cytochrome P450s. , 2007, Biochimica et biophysica acta.

[23]  G. Szklarz,et al.  Application of Molecular Modeling for Prediction of Substrate Specificity in Cytochrome P450 1A2 Mutants , 2008, Drug Metabolism and Disposition.

[24]  F. Guengerich Cytochrome p450 and chemical toxicology. , 2008, Chemical research in toxicology.

[25]  Michal Otyepka,et al.  Flexibility of human cytochromes P450: molecular dynamics reveals differences between CYPs 3A4, 2C9, and 2A6, which correlate with their substrate preferences. , 2008, The journal of physical chemistry. B.

[26]  H. Ikeda,et al.  Crystal Structures of Cytochrome P450 105P1 from Streptomyces avermitilis: Conformational Flexibility and Histidine Ligation State , 2008, Journal of bacteriology.

[27]  Haoming Zhang,et al.  Structure and Function of an NADPH-Cytochrome P450 Oxidoreductase in an Open Conformation Capable of Reducing Cytochrome P450* , 2009, Journal of Biological Chemistry.

[28]  A. Miele,et al.  Investigating the Structural Plasticity of a Cytochrome P450 , 2009, The Journal of Biological Chemistry.

[29]  N. Božina,et al.  Genetic Polymorphism of Metabolic Enzymes P450 (CYP) as a Susceptibility Factor for Drug Response, Toxicity, and Cancer Risk , 2009, Arhiv za higijenu rada i toksikologiju.

[30]  B. Vallone,et al.  Azole drugs trap cytochrome P450 EryK in alternative conformational states. , 2010, Biochemistry.

[31]  Hao Sun,et al.  Structure‐based Drug Metabolism Predictions for Drug Design , 2010, Chemical biology & drug design.

[32]  Young-Tae Lee,et al.  P450cam visits an open conformation in the absence of substrate. , 2010, Biochemistry.

[33]  Weihua Li,et al.  Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis , 2010, J. Comput. Chem..

[34]  Significant Increase in Phenacetin Oxidation on L382V Substitution in Human Cytochrome P450 1A2 , 2010, Drug Metabolism and Disposition.

[35]  Tao Zhang,et al.  Long-Range Effects of a Peripheral Mutation on the Enzymatic Activity of Cytochrome P450 1A2 , 2011, J. Chem. Inf. Model..

[36]  Kyle F. Sunden,et al.  Molecular Dynamics of CYP2D6 Polymorphisms in the Absence and Presence of a Mechanism-Based Inactivator Reveals Changes in Local Flexibility and Dominant Substrate Access Channels , 2014, PloS one.

[37]  Dongqing Wei,et al.  A theoretical study on the mechanism of a superficial mutation inhibiting the enzymatic activity of CYP1A2 , 2014, Interdisciplinary Sciences: Computational Life Sciences.

[38]  M. Hiratsuka,et al.  Evaluation of Influence of Single Nucleotide Polymorphisms in Cytochrome P450 2B6 on Substrate Recognition Using Computational Docking and Molecular Dynamics Simulation , 2014, PloS one.

[39]  M. Hiratsuka,et al.  Functional characterization of 20 allelic variants of CYP1A2. , 2015, Drug metabolism and pharmacokinetics.