Permits the analysis of ATP-binding sites of protein kinases. KinDOCK can provide both potential ligands and their putative binding orientation for a given protein kinase. It reveals potential chemical substitutions to better fit the studied active site. The tool provides a complete and fully automatic pipeline for molecular modelling and focused screening based on protein structure similarity. It performs the superposition of three-dimensional structure on the protein kinase–ligands structures.
Atelier de Bio- et Chimie-Informatique Structurale, Centre de Biochimie Structurale, CNRS UMR5048, Montpellier, France; INSERM U554 Montpellier, France; Universités Montpellier I & Montpellier II, Montpellier Cedex, France
KinDOCK funding source(s)
Supported by the CNRS (‘ACI cibles thérapeutiques’), by the INSERM (Programme ‘Accueil Ingénieurs Grandes Ecoles’) and by the Ligue Contre Le Cancer.