Nucleotide-dependent conformational changes in HisP: molecular dynamics simulations of an ABC transporter nucleotide-binding domain.

Journal article

ATP-binding cassette (ABC) transporters mediate the movement of molecules across cell membranes in both prokaryotes and eukaryotes. In ABC transporters, solute translocation occurs after ATP is either bound or hydrolyzed at the intracellular nucleotide-binding domains (NBDs). Molecular dynamics (MD) simulations have been employed to study the interactions of nucleotide with NBD. The results of extended (approximately 20 ns) MD simulations of HisP (total simulation time approximately 80 ns), t...

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Authors: Campbell, J; Deol, S; Ashcroft, F; Kerr, I; Sansom, MS

• Publication status: Published
• Journal: Biophysical journal
• Volume: 87
• Issue: 6
• Pages: 3703-3715
• Publication date: 2004-12-01
• DOI: 10.1529/biophysj.104.046870
• EISSN: 1542-0086
• ISSN: 0006-3495
• Language: English
• Keywords: ATP-Binding Cassette Transporters; Protein Structure, Tertiary; Models, Molecular; Adenosine Triphosphate; Protein Structure, Secondary; Protein Conformation; Motion; Protein Binding; Amino Acid Transport Systems, Basic; Structure-Activity Relationship; Kinetics; Models, Chemical; Nucleotides; Computer Simulation; Binding Sites; Bacterial Proteins