title: Molecular dynamics simulations reveal that AEDANS is an inert fluorescent probe for the study of membrane proteins.
abstract: Computer simulations were carried out of a number of AEDANS-labeled single cysteine mutants of a small reference membrane protein, M13 major coat protein, covering 60% of its primary sequence. M13 major coat protein is a single membrane-spanning, alpha-helical membrane protein with a relatively large water-exposed region in the N-terminus. In 10-ns molecular dynamics simulations, we analyze the behavior of the AEDANS label and the native tryptophan, which were used as acceptor and donor in previous FRET experiments. The results indicate that AEDANS is a relatively inert environmental probe that can move unhindered through the lipid membrane when attached to a membrane protein.
authors: Laboratory of Biophysics, Wageningen University, P.O. Box 8128, 6700 ET, Wageningen, The Netherlands.
authors: Werner L
authors: WL
authors: Vos
authors: Marieke
authors: M
authors: Schor
authors: Artur
authors: A
authors: Baumgaertner
authors: D Peter
authors: DP
authors: Tieleman
authors: Marcus A
authors: MA
authors: Hemminga
mesh_terms: D036022:Capsid Proteins / Q000737:chemistry*; D031541:Fluorescence Resonance Energy Transfer; D005456:Fluorescent Dyes / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry; D008565:Membrane Proteins / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D009154:Mutation; D009282:Naphthalenesulfonates / Q000737:chemistry*; D010713:Phosphatidylcholines / Q000737:chemistry; D011336:Probability; D011487:Protein Conformation; D013997:Time Factors; D014364:Tryptophan / Q000737:chemistry
chemical_list: D036022:Capsid Proteins; D005456:Fluorescent Dyes; D008051:Lipid Bilayers; D008565:Membrane Proteins; D009282:Naphthalenesulfonates; D010713:Phosphatidylcholines; D014364:Tryptophan; C017251:1,2-oleoylphosphatidylcholine