A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

被引：11

作者：

Barone, V

De Rienzo, F

Langella, E

Menziani, MC

Regal, N

Sola, M

机构：

[1] Univ Modena & Reggio Emilia, Dipartimento Chim, Ctr SCS, I-41100 Modena, Italy

[2] Univ Naples Federico II, Dept Chim, Naples, Italy

[3] S3, INFM, Modena, Italy

来源：

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS | 2006年 / 62卷 / 01期

关键词：

ab initio calc; ONIOM/PCM approach; thermodynamics; statistical analysis;

D O I：

10.1002/prot.20772

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Semiquantitative relationships between thermodynamic parameters of Cu2+ reduction experimentally measured for a series of azurin mutants and the solvation free energy of the oxidized state of the proteins were derived. Solvation free energy calculations were carried out within an ONIOM/PCM scheme specifically adapted to this protein series. The method proved to be able to capture the main determinants of the measured reduction parameters, providing satisfactory predictions of the E degrees'.

引用

收藏

页码：262 / 269

页数：8

相关论文

共 33 条

[21] Isokinetic relationship, isoequilibrium relationship, and enthalpy-entropy compensation [J].

Liu, L ;

Guo, QX .

CHEMICAL REVIEWS, 2001, 101 (03) :673-695

[22] ELECTROSTATIC INTERACTION OF A SOLUTE WITH A CONTINUUM - A DIRECT UTILIZATION OF ABINITIO MOLECULAR POTENTIALS FOR THE PREVISION OF SOLVENT EFFECTS [J].

MIERTUS, S ;

SCROCCO, E ;

TOMASI, J .

CHEMICAL PHYSICS, 1981, 55 (01) :117-129

[23] X-RAY CRYSTAL-STRUCTURE OF THE 2 SITE-SPECIFIC MUTANTS HIS35GLN AND HIS35LEU OF AZURIN FROM PSEUDOMONAS-AERUGINOSA [J].

NAR, H ;

MESSERSCHMIDT, A ;

HUBER, R ;

VANDEKAMP, M ;

CANTERS, GW .

JOURNAL OF MOLECULAR BIOLOGY, 1991, 218 (02) :427-447

[24] CRYSTAL-STRUCTURE ANALYSIS OF OXIDIZED PSEUDOMONAS-AERUGINOSA AZURIN AT PH 5.5 AND PH 9.0 - A PH-INDUCED CONFORMATIONAL TRANSITION INVOLVES A PEPTIDE-BOND FLIP [J].

NAR, H ;

MESSERSCHMIDT, A ;

HUBER, R ;

VANDEKAMP, M ;

CANTERS, GW .

JOURNAL OF MOLECULAR BIOLOGY, 1991, 221 (03) :765-772

[25] The influence of axial ligands on the reduction potential of blue copper proteins [J].

Olsson, MHM ;

Ryde, U .

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 1999, 4 (05) :654-663

[26] Frozen density functional free energy simulations of redox proteins: Computational studies of the reduction potential of plastocyanin and rusticyanin [J].

Olsson, MHM ;

Hong, GY ;

Warshel, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (17) :5025-5039

[27] Achieving linear-scaling computational cost for the polarizable continuum model of solvation [J].

Scalmani, G ;

Barone, V ;

Kudin, KN ;

Pomelli, CS ;

Scuseria, GE ;

Frisch, MJ .

THEORETICAL CHEMISTRY ACCOUNTS, 2004, 111 (2-6) :90-100

[28] ONIOM: A multilayered integrated MO+MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)+H-2 oxidative addition [J].

Svensson, M ;

Humbel, S ;

Froese, RDJ ;

Matsubara, T ;

Sieber, S ;

Morokuma, K .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (50) :19357-19363

[29] MOLECULAR-INTERACTIONS IN SOLUTION - AN OVERVIEW OF METHODS BASED ON CONTINUOUS DISTRIBUTIONS OF THE SOLVENT [J].

TOMASI, J ;

PERSICO, M .

CHEMICAL REVIEWS, 1994, 94 (07) :2027-2094

[30] Calculation of the redox potential of the protein azurin and some mutants [J].

van den Bosch, M ;

Swart, M ;

Snijders, JG ;

Berendsen, HJC ;

Mark, AE ;

Oostenbrink, C ;

van Gunsteren, WF ;

Canters, GW .

CHEMBIOCHEM, 2005, 6 (04) :738-746

← 1 2 3 4 →