The molecular dynamics of Trypanosoma brucei UDP-galactose 4'-epimerase: a drug target for African sleeping sickness.
Bottom Line: As current drug treatments are either highly toxic or ineffective, novel trypanocides are urgently needed.The sampled conformations and protein dynamics depend not only on the presence of a UDP-sugar ligand, but also on the chirality of the UDP-sugar C4 atom.This dependence provides important insights into TbGalE function and may help guide future computer-aided drug discovery efforts targeting this protein.
Affiliation: Biomedical Sciences Graduate Program, University of California San Diego, La Jolla, CA 92093-0365, USA. firstname.lastname@example.orgShow MeSH
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Mentions: Alpha carbon RMSD plots of each homodimer trajectory are shown in Figure 2. As the initial protein conformation of each system was that of the crystallographic UDP-galactose-bound state, the first 9 nseconds of each homodimer simulation were discarded to account for system equilibration. The remaining 50 nseconds of the dimeric simulation were used for subsequent analysis. In total, 400 nseconds of productive TbGalE monomer simulation were generated.
Affiliation: Biomedical Sciences Graduate Program, University of California San Diego, La Jolla, CA 92093-0365, USA. email@example.com