Conformational Variation in Enzyme Catalysis: A Structural Study on Catalytic Residues.

ABSTRACT: Conformational variation in catalytic residues can be captured as alternative snapshots in enzyme crystal structures. Addressing the question of whether active site flexibility is an intrinsic and essential property of enzymes for catalysis, we present a comprehensive study on the 3D variation of active sites of 925 enzyme families, using explicit catalytic residue annotations from the Mechanism and Catalytic Site Atlas and structural data from the Protein Data Bank. Through weighted pairwise superposition of the functional atoms of active sites, we captured structural variability at single-residue level and examined the geometrical changes as ligands bind or as mutations occur. We demonstrate that catalytic centres of enzymes can be inherently rigid or flexible to various degrees accordin

SUBMITTER: Riziotis IG 

PROVIDER: S-EPMC9005782 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature