KLIFS: A structural kinase-ligand interaction database
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KLIFS : A structural kinase-ligand interaction database. / Kooistra, Albert J.; Kanev, Georgi K.; Van Linden, Oscar P.J.; Leurs, Rob; De Esch, Iwan J.P.; De Graaf, Chris.
In: Nucleic Acids Research, Vol. 44, No. D1, 01.01.2016, p. D365-D371.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - KLIFS
T2 - A structural kinase-ligand interaction database
AU - Kooistra, Albert J.
AU - Kanev, Georgi K.
AU - Van Linden, Oscar P.J.
AU - Leurs, Rob
AU - De Esch, Iwan J.P.
AU - De Graaf, Chris
PY - 2016/1/1
Y1 - 2016/1/1
N2 - 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) αC-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.
AB - 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) αC-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.
UR - http://www.scopus.com/inward/record.url?scp=84976892909&partnerID=8YFLogxK
U2 - 10.1093/nar/gkv1082
DO - 10.1093/nar/gkv1082
M3 - Journal article
C2 - 26496949
AN - SCOPUS:84976892909
VL - 44
SP - D365-D371
JO - Nucleic Acids Research
JF - Nucleic Acids Research
SN - 0305-1048
IS - D1
ER -
ID: 199352202