Water complexes of cytochrome P450 : insights from energy decomposition analysis

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...

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Main Authors: Thellamurege, Nandun, Hirao, Hajime
Other Authors: School of Physical and Mathematical Sciences
Format: Journal Article
Language:English
Published: 2013
Online Access:https://hdl.handle.net/10356/98492
http://hdl.handle.net/10220/12427
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author Thellamurege, Nandun
Hirao, Hajime
author2 School of Physical and Mathematical Sciences
author_facet School of Physical and Mathematical Sciences
Thellamurege, Nandun
Hirao, Hajime
author_sort Thellamurege, Nandun
collection NTU
description 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.
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spelling ntu-10356/984922023-02-28T19:41:23Z Water complexes of cytochrome P450 : insights from energy decomposition analysis Thellamurege, Nandun Hirao, Hajime School of Physical and Mathematical Sciences 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. Published version 2013-07-29T03:38:51Z 2019-12-06T19:56:01Z 2013-07-29T03:38:51Z 2019-12-06T19:56:01Z 2013 2013 Journal Article Thellamurege, N., & Hirao, H. (2013). Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis. Molecules, 18(6), 6782-6791. 1420-3049 https://hdl.handle.net/10356/98492 http://hdl.handle.net/10220/12427 10.3390/molecules18066782 en Molecules © 2013 The Authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/). application/pdf
spellingShingle Thellamurege, Nandun
Hirao, Hajime
Water complexes of cytochrome P450 : insights from energy decomposition analysis
title Water complexes of cytochrome P450 : insights from energy decomposition analysis
title_full Water complexes of cytochrome P450 : insights from energy decomposition analysis
title_fullStr Water complexes of cytochrome P450 : insights from energy decomposition analysis
title_full_unstemmed Water complexes of cytochrome P450 : insights from energy decomposition analysis
title_short Water complexes of cytochrome P450 : insights from energy decomposition analysis
title_sort water complexes of cytochrome p450 insights from energy decomposition analysis
url https://hdl.handle.net/10356/98492
http://hdl.handle.net/10220/12427
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