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QM/MM investigation of structure and spectroscopic properties of a vanadium-containing peroxidase.

Abstract：

:We present a comprehensive analysis of the most likely ground state configuration of the resting state of vanadium dependent chloroperoxidase (VCPO) based on quantum mechanics/molecular mechanics (QM/MM) evaluations of ground state properties, UV-vis spectra and NMR chemical shifts. Within the QM/MM framework, density functional theory (DFT) calculations are used to characterize the resting state of VCPO via time-dependent density functional theory (TD-DFT) calculations of electronic excitation energies and NMR chemical shifts. Comparison with available experimental data allows us to determine the most likely protonation state of VCPO, a state which results in a doubly protonated axial oxygen, a site largely stabilized by hydrogen bonds. We found that the bulk of the protein that is beyond the immediate layer surrounding the cofactor, has an important electrostatic effect on the absorption maximum. Through examination of frontier orbitals, we analyze the nature of two bound water molecules and the extent to which relevant residues in the active site influence the spectroscopy calculations.

journal_name

J Inorg Biochem

journal_title

Journal of inorganic biochemistry

authors

Zhang Y,Gascón JA

doi

10.1016/j.jinorgbio.2008.04.006

subject

Has Abstract

pub_date

2008-08-01 00:00:00

pages

1684-90

issue

8

eissn

0162-0134

issn

1873-3344

pii

S0162-0134(08)00119-0

journal_volume

102

pub_type

杂志文章

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