Abstract: The transport of various metabolites across the mitochondrial membranes is essential for eukaryotic metabolism. Specific transport through the inner mitochondrial membrane is achieved by nuclear encoded carriers which form a large transport family, the mitochondrial carrier family. The structure of the ADP/ATP carrier in complex with its inhibitor carboxyatractyloside (CATR) has been recently solved by X-ray crystallography providing for the first time an insight into one conformation of the protein. In order to shed light on the possible conformation sampled by the protein and on the effect of CATR on constraining a definite configuration we have carried out two 10 ns molecular dynamics simulation of the protein embedded in a lipid bilayer of palmitoyl-oleoyl-phosphatidyl-choline (POPC) with and without its co-crystallized inhibitor CATR.

Abstract: Membrane proteins play key role in cell biology e.g. as ion channels, drug receptors, and solute transporters. It has been estimated that ~25% of genes code for membrane proteins, and that ca. 50% of potential new drug targets are membrane proteins. Despite the central importance of membrane proteins, the number of high resolution structures (from X-ray diffraction and more recently from NMR) remains small but the literature about experimental data available is huge. Literature gives a large amount of disjointed information about this essential group of proteins that needs to be organized to give a direct access to the researcher. In order to ease the browse of experimental data we are preparing the “membranome” site. Membranome site will select, store and efficiently organize literature data about: - classification; - genomic and protein sequences; - expression, purification, crystallization and structure determination; - structure and function; - transmembrane regions predictions (if the structure is not available); - interactions between membrane proteins and the rest of cell components: ions, lipids, sugars, ligands, substrates, solvent, a variety of molecules and other proteins; - mutants, mutation technique, altered functionality and pathological consequences of mutations; - publication references.