Ontology highlight
ABSTRACT:
SUBMITTER: Altun A
PROVIDER: S-EPMC3025707 | biostudies-literature | 2006 Mar
REPOSITORIES: biostudies-literature
Journal of the American Chemical Society 20060301 12
The discrepancies between the published QM/MM studies (Schöneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; Thiel, W. J. Am. Chem. Soc. 2004, 126, 4017; Guallar, V.; Friesner, R. A. J. Am. Chem. Soc. 2004, 126, 8501) on H-abstraction of camphor in P450cam have largely been resolved. The crystallographic water molecule 903 situated near the oxo atom of Compound I acts as a catalyst for H-abstraction, lowering the barrier by about 4 kcal/mol. Spin density at the A-propionate side chain of heme can oc ...[more]