Next Article in Journal
Reduction of Saltiness and Acrylamide Levels in Palm Sugar-Like Flavouring through Buffer Modification and the Addition of Calcium Chloride
Next Article in Special Issue
Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals
Previous Article in Journal
The Development of Aromas in Ruminant Meat
Previous Article in Special Issue
The Mathematics of a Successful Deconvolution: A Quantitative Assessment of Mixture-Based Combinatorial Libraries Screened Against Two Formylpeptide Receptors
Article Menu

Export Article

Open AccessArticle
Molecules 2013, 18(6), 6782-6791; doi:10.3390/molecules18066782

Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis

Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences Nanyang Technological University, 21 Nanyang Link, Singapore 637371, Singapore
*
Author to whom correspondence should be addressed.
Received: 28 May 2013 / Revised: 4 June 2013 / Accepted: 5 June 2013 / Published: 10 June 2013
(This article belongs to the Special Issue Computational Chemistry)
View Full-Text   |   Download PDF [316 KB, uploaded 18 June 2014]   |  

Abstract

Water is a small molecule that nevertheless perturbs, sometimes significantly, the electronic properties of an enzyme’s active site. In this study, interactions of a water molecule with the ferric heme and the compound I (Cpd I) intermediate of cytochrome P450 are studied. Energy decomposition analysis (EDA) schemes are used to investigate the physical origins of these interactions. Localized molecular orbital EDA (LMOEDA) implemented in the quantum chemistry software GAMESS and the EDA method implemented in the ADF quantum chemistry program are used. EDA reveals that the electrostatic and polarization effects act as the major driving force in both of these interactions. The hydrogen bonding in the Cpd I•••H2O complex is similar to that in the water dimer; however, the relative importance of the electrostatic effect is somewhat larger in the water dimer. View Full-Text
Keywords: cytochrome P450; EDA; LMOEDA; resting state; compound I; water cytochrome P450; EDA; LMOEDA; resting state; compound I; water
Figures

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Thellamurege, N.; Hirao, H. Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis. Molecules 2013, 18, 6782-6791.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top