The catalytic activity of xanthine oxidase: Mechanistic insights through computer modelling

被引：28

作者：

Bray, MR ^{[1
]}

Deeth, RJ ^{[1
]}

机构：

[1] UNIV WARWICK,DEPT CHEM,INORGAN COMPUTAT CHEM GRP,COVENTRY CV4 7AL,W MIDLANDS,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS | 1997年 / 08期

关键词：

D O I：

10.1039/a700601b

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The catalytic cycle for substrate oxidation at the molybdenum centre of xanthine oxidase has been modelled with density functional theory; using our previously developed active-site model plus formaldehyde as substrate, the structures and relative energies of intermediate and transition-state species have been employed to examine the key issues of active-site conformation, the role of Mo-C interactions and the identity of the transferred oxygen.

引用

页码：1267 / 1268

页数：2

共 25 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[2] THEORETICAL STUDY OF INTERACTION OF ETHYLENE WITH TRANSITION-METAL COMPLEXES [J].

BAERENDS, EJ ;

ROS, P ;

ELLIS, DE .

THEORETICA CHIMICA ACTA, 1972, 27 (04) :339-&

[3] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[4]

BRAY MR, 1996, INORG CHEM, V35, P5270

[5]

Bray R C, 1980, Adv Enzymol Relat Areas Mol Biol, V51, P107

[6] NUMBERS AND EXCHANGEABILITY WITH WATER OF O-17 ATOMS COUPLED TO MOLYBDENUM(V) IN DIFFERENT REDUCED FORMS OF XANTHINE-OXIDASE [J].

BRAY, RC ;

GUTTERIDGE, S .

BIOCHEMISTRY, 1982, 21 (23) :5992-5999

[7] ELECTRON-PARAMAGNETIC-RESONANCE STUDIES USING PRE-STEADY-STATE KINETICS AND SUBSTITUTION WITH STABLE ISOTOPES ON THE MECHANISM OF ACTION OF MOLYBDOENZYMES [J].

BRAY, RC ;

GEORGE, GN .

BIOCHEMICAL SOCIETY TRANSACTIONS, 1985, 13 (03) :560-567

[8] Theoretical modeling of water exchange on [Pd(H2O)(4)](2+), [Pt(H2O)(4)](2+), and trans-[PtCl2(H2O)(2)] [J].

Deeth, RJ ;

Elding, LI .

INORGANIC CHEMISTRY, 1996, 35 (17) :5019-5026

[9] STUDIES BY ELECTRON-PARAMAGNETIC RESONANCE SPECTROSCOPY OF XANTHINE-OXIDASE ENRICHED WITH MO-95 AND WITH MO-97 [J].

GEORGE, GN ;

BRAY, RC .

BIOCHEMISTRY, 1988, 27 (10) :3603-3609

[10] MOLYBDENUM(V) SITES IN XANTHINE-OXIDASE AND RELEVANT ANALOG COMPLEXES - COMPARISON OF O-17 HYPERFINE COUPLING [J].

GREENWOOD, RJ ;

WILSON, GL ;

PILBROW, JR ;

WEDD, AG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (13) :5385-5392

← 1 2 3 →