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The function of native cytochrome P450BM3 (CYP102A1) is limited to the biosynthesis of 2-butanone. To investigate the heme-binding properties of phosphorus-deficient CYP102A1, we performed molecular dynamics simulations to investigate the heme-binding reaction of the P-deficient mutant (His-C98S/H125S), in which the coordinated water molecule has been replaced by a glutamine. In the P-deficient mutant of CYP102A1, the divalent iron atom coordinated to the heme group is not coordinated to a water molecule and is shifted to the heme-Ser113 side, compared with the native CYP102A1. We also analyzed the hydrogen bonds in the heme-binding pocket of P-deficient mutant CYP102A1. Compared with native CYP102A1, the hydrogen bonds and hydrophobic interactions between the heme group and protein residues in P-deficient CYP102A1 were decreased. The results
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