The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study |
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Authors: | Altun Ahmet Guallar Victor Friesner Richard A Shaik Sason Thiel Walter |
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Institution: | Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany. |
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Abstract: | The discrepancies between the published QM/MM studies (Sch?neboom, 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 occur in the case of incomplete screening but has no major effect on the computed barrier. |
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