Aim. The idea of the study was to compare and generalize RCSB Protein Data Bank ChEMBL data in order establish structural biological relationship experimentaly proved effectors FtsZ with binding sites. Methods. Literature database search. Comparison protein ligand structures. structure modeling, MD, superimposition, etc. Results. experimental protein-ligand complexes structures bacterial were r...

in this report, we describe a procedure for in-silico design of a novel haloalkane dehalogenase protein that exhibits luciferase property which can be potentially used in biosensor applications. from a pdb blast search, the selected haloalkane dehalogenase (pdb code: 1ede) had a close structural homology with a lucifearse (pdb code: 2psj chain a) sharing an identity of 33%. initially, the amino...

context: in recent years, nanotechnology has opened up several new avenues of extraordinary biomedical potential by modulating metals into their nanosize leading to significant improvement in their chemical, physical and optical properties. introduction: the advanced fabrication techniques have been exploited to modify nanostructured materials. the functionalized nanoscaled fibers display vario...

Biological function of proteins is frequently associated with the formation of complexes with small-molecule ligands. Experimental structure determination of such complexes at atomic resolution, however, can be time-consuming and costly. Computational methods for structure prediction of protein/ligand complexes, particularly docking, are as yet restricted by their limited consideration of recep...