Substrate versus inhibitor dynamics of P-glycoprotein.

Journal article

By far the most studied multidrug resistance protein is P-glycoprotein. Despite recent structural data, key questions about its function remain. P-glycoprotein (P-gp) is flexible and undergoes large conformational changes as part of its function and in this respect, details not only of the export cycle, but also the recognition stage are currently lacking. Given the flexibility, molecular dynamics (MD) simulations provide an ideal tool to examine this aspect in detail. We have performed MD si...

Expand abstract

Authors: Ma, J; Biggin, P

• Publication status: Published
• Journal: Proteins
• Volume: 81
• Issue: 9
• Pages: 1653-1668
• Publication date: 2013-09-01
• DOI: 10.1002/prot.24324
• EISSN: 1097-0134
• ISSN: 0887-3585
• Language: English
• Keywords: P-Glycoprotein; Binding Sites; Substrate Specificity; Molecular Dynamics Simulation; Humans; Sequence Alignment; Amino Acid Sequence; Mice; Molecular Sequence Data; Ligands; Animals