X-LIGAND: an application for the automated addition of flexible ligands into electron density.
With the advent of drug-design experiments where the interaction between a protein and a ligand is determined using X-ray crystallography, the use of automated methods for modelling the ligand into electron density represents a powerful tool. Once the protein structure has been determined by crystallography it is normal that subsequent ligand-complex structures are isomorphous, or nearly so, with the original structure and it is necessary only to determine the fit of ligand to any unsatisfied electron density. The X-LIGAND application was designed with this protocol in mind and provides a tool that searches for unsatisfied electron density and then fits flexible ligands to this within minutes without user intervention.
Oldfield
T J
TJ
Molecular Simulations Inc., and Department of Chemistry, University of York, Heslington, York YO10 5DD, England, UK. tom@ysbl.york.ac.uk
D001331:Automation; D018360:Crystallography, X-Ray / Q000379:methods*; D004583:Electrons; D008024:Ligands
D008024:Ligands