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

Journal of Molecular Graphics and Modelling

Volumn 68, Issue , 2016, Pages 48-56

  Watanabe, Yurie ^a,f   Fukuyoshi, Shuichi ^a   Hiratsuka, Masahiro ^b   Yamaotsu, Noriyuki ^c   Hirono, Shuichi ^c   Takahashi, Ohgi ^d   Oda, Akifumi ^a,e  

^a KANAZAWA UNIVERSITY   (Japan)

^b TOHOKU UNIVERSITY   (Japan)

^c KITASATO UNIVERSITY   (Japan)

^d TOHOKU PHARMACEUTICAL UNIVERSITY   (Japan)

^e OSAKA UNIVERSITY   (Japan)

^f SHOWA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; ENZYMES; PROTEINS;

CYTOCHROME P450 ENZYMES; DRUG-METABOLIZING ENZYMES; INDIVIDUAL DIFFERENCES; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL FLEXIBILITIES; SUBSTRATE RECOGNITION; THREE-DIMENSIONAL STRUCTURE; THREEDIMENSIONAL (3-D);

MOLECULAR DYNAMICS;

AMINO ACID; CYTOCHROME P450 1A2; HEME; LIGAND; MUTANT PROTEIN; PEPTIDE; WATER;

ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG STRUCTURE; ENZYME ACTIVITY; GENE MUTATION; GENETIC POLYMORPHISM; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; PREDICTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN FUNCTION; PROTEIN METABOLISM; STRUCTURE ANALYSIS; SURFACE PROPERTY; WILD TYPE; CHEMISTRY; ENZYME ACTIVE SITE; HYDROGEN BOND; PROTEIN SECONDARY STRUCTURE;

CATALYTIC DOMAIN; CYTOCHROME P-450 CYP1A2; HEME; HYDROGEN BONDING; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MUTANT PROTEINS; PEPTIDES; PROTEIN STRUCTURE, SECONDARY; WATER;

EID: 84976588192     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2016.06.006     Document Type: Article

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