Article
F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations.
PloS one - 1 Jan 2015
Mancini Giordano, Zazza Costantino
Abstract excerpt
The root causes of the outcomes of the single-site mutation in enzymes remain by and large not well understood. This is the case of the F429H mutant of the cytochrome P450 (CYP) 2B4 enzyme where the substitution, on the proximal surface of the active site, of a conserved phenylalanine 429 residue with histidine seems to hamper the formation of the active species, Compound I (porphyrin cation radical-Fe(IV) = O,...
Topics
- Anions
- Aryl Hydrocarbon Hydroxylases
- Biocatalysis
- Cluster Analysis
- Cytochrome P450 Family 2
- Hydrogen Bonding
- Molecular Dynamics Simulation
- Mutation
- Peroxides
- Principal Component Analysis
- Protein Structure, Tertiary
- Water