title: Data of the molecular dynamics simulations of mutations in the human connexin46 docking interface.
abstract: The structure of hCx26 derived from the X-ray analysis was used to generate a homology model for hCx46. Interacting connexin molecules were used as starting model for the molecular dynamics (MD) simulation using NAMD and allowed us to predict the dynamic behavior of hCx46wt and the cataract related mutant hCx46N188T as well as two artificial mutants hCx46N188Q and hCx46N188D. Within the 50 ns simulation time the docked complex composed of the mutants dissociate while hCx46wt remains stable. The data indicates that one hCx46 molecule forms 5-7 hydrogen bonds (HBs) with the counterpart connexin of the opposing connexon. These HBs appear essential for a stable docking of the connexons as shown by the simulation of an entire gap junction channel and were lost for all the tested mutants. The data described here are related to the research article entitled "The cataract related mutation N188T in human connexin46 (hCx46) revealed a critical role for residue N188 in the docking process of gap junction channels" (Schadzek et al., 2015) [1].
authors.affiliation: Institute of Biophysics, Leibniz University Hannover, Germany.
authors.forename: Patrik
authors.initials: P
authors.lastname: Schadzek
authors.affiliation: Institute of Biophysics, Leibniz University Hannover, Germany; Division of Pulmonary, Allergy and Critical Care and Sleep Medicine, Department of Medicine and Department of Cell Biology, Emory School of Medicine, Atlanta, GA, USA.
authors.forename: Barbara
authors.initials: B
authors.lastname: Schlingmann
authors.affiliation: Institute of Biostatistics, Leibniz University Hannover, Germany.
authors.forename: Frank
authors.initials: F
authors.lastname: Schaarschmidt
authors.affiliation: Institute of Biophysics, Leibniz University Hannover, Germany.
authors.forename: Julia
authors.initials: J
authors.lastname: Lindner
authors.affiliation: Division of Pulmonary, Allergy and Critical Care and Sleep Medicine, Department of Medicine and Department of Cell Biology, Emory School of Medicine, Atlanta, GA, USA; Department of Cell Biology, Emory University, Atlanta, GA, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: Koval
authors.affiliation: Institut für Quantenoptik, Leibniz Universität Hannover, Deutschland.
authors.forename: Alexander
authors.initials: A
authors.lastname: Heisterkamp
authors.affiliation: Institute of Biophysics, Leibniz University Hannover, Germany; Center for System Neurosciences (ZSN), Hannover, Germany.
authors.forename: Anaclet
authors.initials: A
authors.lastname: Ngezahayo
authors.affiliation: Institute for Biophysical Chemistry, Hannover Medical School (MHH), Hannover, Germany; Center for Structural Systems Biology, German Electron Synchrotron (DESY), Hamburg, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Preller
keywords: CL, cytoplasmic loop; Cx, connexin; DOPE, discrete optimized protein energy; E2, second extracellular loop; HB, hydrogen bond; MD, molecular dynamics; SCAM, substituted cysteine accessibility method; hCx, human connexin; wt, wild type