Barriers to hydride transfer in wild type and mutant dihydrofolate reductase from E. coli

Article Abstract:

The distribution of activation energies for the key hydride transfer step in the reduction of dihydrofolate by the enzyme dihydrofolate reductase in the wild-type dihydrofolate reductase (DHFR) as well as the G121S and G121V variants of the Escherichia coli enzyme are calculated. The results reveal that alteration of equilibrium conformation distributions rather than dynamical coupling is the key factor influencing the rate of hydride transfer in DHFR.

Electric properties, Chemistry, Physical and theoretical, Physical chemistry

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Freezing a single distal motion in dihydrofolate reductase

Article Abstract:

A single distal constraint was applied to the dihydrofolate reductase system and analysis of the impact of the constraint on the free energy barrier of the thermally averaged reactant and transition state conformations for hydride transfer is discussed. It was observed that introducing a constraint that modified the conformational sampling of enzyme could significantly help its catalytic process.

Chemical synthesis

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Comparison of coupled motions in Escherichia coli and Bacillus subtilis dihydrofolate reductase

Article Abstract:

Hybrid quantum/classical molecular dynamics simulations are employed to compare the role of protein motion in the hydride transfer reaction catalyzed by Escherichia coli and Bacillus subtilis dihydrofolate reductase (DHFR). The results have suggested a balance between conservation and flexibility in the thermal motions and conformational changes during hydride transfer.

Bacillus subtilis, Molecular dynamics

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