title: MP:PD--a data base of internal packing densities, internal packing defects and internal waters of helical membrane proteins.
abstract: The membrane protein packing database (MP:PD) (http://proteinformatics.charite.de/mppd) is a database of helical membrane proteins featuring internal atomic packing densities, cavities and waters. Membrane proteins are not tightly packed but contain a considerable number of internal cavities that differ in volume, polarity and solvent accessibility as well as in their filling with internal water. Internal cavities are supposed to be regions of high physical compressibility. By serving as mobile hydrogen bonding donors or acceptors, internal waters likely facilitate transition between different functional states. Despite these distinct functional roles, internal cavities of helical membrane proteins are not well characterized, mainly because most internal waters are not resolved by crystal structure analysis. Here we combined various computational biophysical techniques to characterize internal cavities, reassign positions of internal waters and calculate internal packing densities of all available helical membrane protein structures and stored them in MP:PD. The database can be searched using keywords and entries can be downloaded. Each entry can be visualized in Provi, a Jmol-based protein viewer that provides an integrated display of low energy waters alongside membrane planes, internal packing density, hydrophobic cavities and hydrogen bonds.
authors.affiliation: Charité University Medicine Berlin, Institute of Medical Physics and Biophysics, ProteinFormatics Group, Charitéplatz 1, 10117 Berlin and Charité University Medicine Berlin, Institute for Physiology, Structural Bioinformatics Group, Lindenberger Weg 80, 13125 Berlin.
authors.forename: Alexander
authors.initials: A
authors.lastname: Rose
authors.forename: Dominic
authors.initials: D
authors.lastname: Theune
authors.forename: Andrean
authors.initials: A
authors.lastname: Goede
authors.forename: Peter W
authors.initials: PW
authors.lastname: Hildebrand
mesh_terms: D030562:Databases, Protein; D006860:Hydrogen Bonding; D020407:Internet; D008565:Membrane Proteins / Q000737:chemistry*; D017433:Protein Structure, Secondary; D014867:Water / Q000737:chemistry
chemical_list: D008565:Membrane Proteins; D014867:Water