Enzyme active site interactions by Raman/FTIR, NMR, and ab initio calculations.

ABSTRACT: Characterization of enzyme active site structure and interactions at high resolution is important for the understanding of the enzyme catalysis. Vibrational frequency and NMR chemical shift measurements of enzyme-bound ligands are often used for such purpose when X-ray structures are not available or when higher resolution active site structures are desired. This review is focused on how ab initio calculations may be integrated with vibrational and NMR chemical shift measurements to quantitatively determine high-resolution ligand structures (up to 0.001 Å for bond length and 0.01 Å for hydrogen bonding distance) and how interaction energies between bound ligand and its surroundings at the active site may be determined. Quantitative characterization of substrate ionic states, bond polarizat

SUBMITTER: Deng H 

PROVIDER: S-EPMC5484042 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature