Article
Changes in the electron density of the cofactor NADPH on binding to E. coli dihydrofolate reductase.
Proteins - 1 Jan 1991
Bajorath J, Li Z Q, Fitzgerald G, Kitson D H, Farnum M, Fine R M, Kraut J, Hagler A T
Abstract excerpt
Quantum-mechanical electron density calculations reveal that a significant polarization is induced in the cofactor NADPH (reduced nicotinamide adenine dinucleotide phosphate) on binding to the enzyme dihydrofolate reductase. The calculations indicate that electron density corresponding to approximately 0.7 electron charges is shifted within the molecule, extending over more than 20 A. Further calculations on...
Topics
- Arginine
- Computer Simulation
- Electrochemistry
- Escherichia coli
- Lysine
- Models, Molecular
- Molecular Structure
- Mutation
- NADP
- Quantum Theory
- Tetrahydrofolate Dehydrogenase