Minimal Functional Sites in Metalloproteins and Their Usage in Structural Bioinformatics.

ABSTRACT: Metal ions play a functional role in numerous biochemical processes and cellular pathways. Indeed, about 40% of all enzymes of known 3D structure require a metal ion to be able to perform catalysis. The interactions of the metals with the macromolecular framework determine their chemical properties and reactivity. The relevant interactions involve both the coordination sphere of the metal ion and the more distant interactions of the so-called second sphere, i.e., the non-bonded interactions between the macromolecule and the residues coordinating the metal (metal ligands). The metal ligands and the residues in their close spatial proximity define what we call a minimal functional site (MFS). MFSs can be automatically extracted from the 3D structures of metal-binding biological macromolecule

SUBMITTER: Rosato A 

PROVIDER: S-EPMC4881497 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature