Title : Enantiospecificity of chloroperoxidase-catalyzed epoxidation: biased molecular dynamics study of a cis-β-methylstyrene/chloroperoxidase-compound I complex.

Pub. Date : 2011 Feb 16

PMID : 21320452






1 Functional Relationships(s)
Download
Sentence
Compound Name
Protein Name
Organism
1 We find that 1), a distortion of Glu(183) is important for CPO-catalyzed epoxidation as was postulated previously based on experimental results; 2), the free energy of binding does not provide significant differentiation between structures leading to the respective epoxide enantiomers; and 3), CPO"s enantiospecificity toward cis-beta-methylstyrene is likely to be caused by a specific group of residues which form a hydrophobic core surrounding the oxyferryl heme center. cis-Propenylbenzene carboxypeptidase O Homo sapiens