2dvh

From Proteopedia

Revision as of 18:35, 29 October 2007

THE Y64A MUTANT OF CYTOCHROME C553 FROM DESULFOVIBRIO VULGARIS HILDENBOROUGH, NMR, 39 STRUCTURES

Overview

The solution structure of Desulfovibrio vulgaris Hildenborough (DvH), ferrocytochrome c553 has been determined by nuclear magnetic resonance, spectroscopy and combined simulated annealing/high temperature restrained, molecular dynamics calculations. This three-stage protocol consists of an, initial determination of overall fold from randomised co-ordinates, followed by a 20 picosecond exploratory stage, during which the non-bonded, terms are simplified to facilitate as broad a sampling of conformational, space as possible, and a 26 picosecond refinement stage, using the full, AMBER force field. This latter stage systematically improved the energetic, and convergence characteristics of the ensemble, while still satisfying, the experimental restraints. Forty structures have been obtained ... [(full description)]

About this Structure

2DVH is a [Single protein] structure of sequence from [Desulfovibrio vulgaris] with HEC as [ligand]. Full crystallographic information is available from [OCA].

Reference

Structure and dynamics of ferrocytochrome c553 from Desulfovibrio vulgaris studied by NMR spectroscopy and restrained molecular dynamics., Blackledge MJ, Medvedeva S, Poncin M, Guerlesquin F, Bruschi M, Marion D, J Mol Biol. 1995 Feb 3;245(5):661-81. PMID:7844834

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