Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ.

ABSTRACT: CopZ is a copper chaperone from Bacillus subtilis. It is an important part of Cu(I) trafficking. We have calculated pK(a) values for the CXXC motif of this protein, which is responsible for the Cu(I) binding, and the Cu(I) binding constants. Polarizable and fixed-charges formalisms were used, and solvation parameters for the both models have been refitted. We had to partially redevelop parameters for the protonated and deprotonated cysteine residues. We have discovered that the polarizable force field (PFF) is qualitatively superior and allows a uniformly better level of energetic results. The PFF pK(a) values for cysteine are within about 0.8-2.8 pH units of the experimental data, while the fixed-charges OPLS formalism yields errors of up to tens of units. The PFF magnitude of the copper

SUBMITTER: Click TH 

PROVIDER: S-EPMC3306534 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature