Article
Free energy perturbation study on a Trp-binding mutant (Ser88-->Cys) of the trp-repressor.
Protein engineering - 1 Dec 1992
Komeiji Y, Uebayasi M, Someya J, Yamato I
Abstract excerpt
The Ser88-->Cys mutant of the trp-repressor showed a lower affinity for the corepressor than the wild-type repressor [delta delta G = 1.7 +/- 0.3 kcal/mol, Chou and Matthews (1989) J. Biol. Chem., 264, 18314-18319]. A molecular dynamics/free energy cycle perturbation study was performed to understand the origin of the decreased affinity. A value (delta delta G = 1.58 +/- 0.28 kcal/mol) comparable with the...
Topics
- Bacterial Proteins
- Computer Simulation
- Computers
- Cysteine
- Escherichia coli
- Models, Molecular
- Mutation
- Protein Conformation
- Repressor Proteins
- Serine
- Software
- Structure-Activity Relationship