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KLIFS: a structural kinase-ligand interaction database
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DOI：10.1093/nar/gkv1082.png)
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摘要
En 中文
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) alpha C-helix conformations; improved and automated protocols for (iv) the generation of sequence/structure alignments, (v) the curation of ligand atom and bond typing for accurate IFP analysis and (vi) weekly database updates. KLIFS is now accessible via a website (http://klifs.vucompmedchem.nl) that provides a comprehensive visual presentation of different types of chemical, biological and structural chemogenomics data, and allows the user to easily access, compare, search and download the data.
Keyword:
PROTEIN DATA-BANK
INTERACTION FINGERPRINTS
DRUG DISCOVERY
INHIBITORS
GENERATION
MOLECULES
FRAGMENT
TYROSINE
TARGETS
KINOME
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期刊
IF:
13.1
论文数:
3.6W
被引数:
29.0W
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