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Issue Information
Publication year - 2018
Publication title -
biopolymers
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.23049
Subject(s) - chemistry , computational biology , gene isoform , focus (optics) , citation , computer science , cyp2a6 , gating , cytochrome p450 , enzyme , neuroscience , biochemistry , world wide web , physics , psychology , biology , gene , optics , cyp1a2
In cytochrome P450 enzymes, ligand metabolism occurs in deeply buried active sites through a series of access channels. Zheng et al . use molecular dynamics and adaptive steered molecular dynamics simulations to uncover how sequence divergence of three P450 isoforms (CYP2A6, 2A13 and 2E1) cause individual variations in major channel selection. They propose a “gating mechanism” that encapsulates the effects of amino acid lining the major channel on structural characteristics. The results may provide the molecular basis for development of potent P450 inhibitors, a focus of drug development research. (DOI: 10.1002/bip.23108 )