KLIFS: a structural kinase-ligand interaction database

Protein kinases play a crucial role in cell signaling and are important drug targets in several therapeutic areas. The KLIFS database contains detailed structural kinase-ligand interaction information derived from all (>2900) structures of catalytic domains of human and mouse protein kinases deposited in the Protein Data Bank in order to provide insights into the structural determinants of kinase-ligand binding and selectivity. The kinase structures have been processed in a consistent manner by systematically analyzing the structural features and molecular interaction fingerprints (IFPs) of a predefined set of 85 binding site residues with bound ligands. KLIFS has been completely rebuilt and extended (>65% more structures) since its first release as a data set, including: novel automated annotation methods for (i) the assessment of ligand-targeted subpockets and the analysis of (ii) DFG and (iii) ␣C-helix conformations; improved and automated protocols for (iv) the generati...

• Type: Journal
• Year: 2016
• Where: NAR
• Authors: Albert J. Kooistra, Georgi K. Kanev, Oscar P. J. van Linden, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf
• Keywords: NAR 2016