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ABSTRACT:
SUBMITTER: Calhoun JR
PROVIDER: S-EPMC3814030 | biostudies-literature | 2008 Feb
REPOSITORIES: biostudies-literature
Structure (London, England : 1993) 20080201 2
We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distortions in the metal-ligand geometries at the active site. Unrestrained molecular dynamics using a nonbonded force field for the metal shell, followed by quantum mechanical/molecular mechanical dynamics of DFsc, were used to relax local frustrati ...[more]