Extending the structure of an ABC transporter to atomic resolution: Modeling and simulation studies of MsbA

摘要: Molecular modeling and simulation approaches have been use to generate a complete model of the prokaryotic ABC transporter MsbA from Escherichia coli, starting low-resolution structure-based Calpha trace (PDB code 1JSQ). is some biomedical interest as it homologous mammalian transporters such P-glycoprotein TAP. The quality assessed using combination molecular dynamics simulations static structural analysis. These results suggest that approach adopted for may be general utility generating all atom models crystal structures membrane proteins. inserted in fully solvated octane slab (a mimetic environment) reveal while monomer relatively stable, dimer unstable undergoes significant conformational drift on nanosecond time scale. This suggests not correspond vivo. An alternative discussed context available experimental data.