2hz8

QM/MM structure refined from NMR-structure of a single chain diiron protein

spinqualitylabelsall models 2hz8, 1 NMR models Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2hz8 is a 1 chain structure with sequence from Escherichia coli. Full experimental information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: ZN Related: 1u7j, 1nvo, 1jmb, 1jmo, 1ec5, 1mft Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed 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 frustrations at the dimetal site that were apparent in the initial NMR structure and provide a more realistic description of the structure. The MD model is consistent with NMR restraints, and in good agreement with the structural and functional properties expected for DF proteins. This work demonstrates that NMR structures of metalloproteins can be further refined using classical and first-principles molecular dynamics methods in the presence of explicit solvent to provide otherwise unavailable insight into the geometry of the metal center. Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.,Calhoun JR, Liu W, Spiegel K, Dal Peraro M, Klein ML, Valentine KG, Wand AJ, Degrado WF Structure. 2008 Feb;16(2):210-5. PMID:18275812 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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