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Article

MM e-Pathway^†

Supporting Info

Frank Wallrapp^‡, Diego Masone^§ and Victor Guallar*

ICREA Research Professor, Life Science Department, Barcelona Supercomputing Center, Jordi Girona, 29, 08034 Barcelona, Spain

J. Phys. Chem. A, 2008, 112 (50), pp 12989–12994

DOI: 10.1021/jp803538u

Publication Date (Web): September 30, 2008

†

Part of the “Sason S. Shaik Festschrift”.

‡

E-mail: frank.wallrapp@bsc.es.

E-mail: diego.masone@bsc.es.

* Corresponding author. E-mail: V.G., victor.guallar@bsc.es.

This article is part of the

A: Sason Shaik Festschrift

special issue.

Abstract

Electron transfer processes are simple but crucial reactions in biochemistry, being one of the main steps in almost all enzymatic cycles. Obtaining an atomic description of the transfer pathway is a difficult task, at both the experimental and theoretical levels. Here we combine protein−protein docking algorithms, protein structure prediction methodologies and mixed quantum mechanics/molecular mechanics techniques to map the electron transfer pathway between cytochrome P450 camphor and its redox partner, putidaredoxin. Although the mechanism of interaction and electron transfer for this redox couple has been under investigation for over 30 years, the exact mechanism and electron transfer pathway has not been fully understood, yet. Our results report the first ab initio quantum chemistry description of the electron migration. The obtained electron transfer pathway indicates the key role of Arg112 of P450 and Asp38 of PDX and the existence of slightly different electron transfer pathways for different protein−protein complexes.

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History

Published In Issue December 18, 2008
Article ASAPSeptember 30, 2008
Received: April 23, 2008
Revised: June 30, 2008

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Article

Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway^†