Structure of PDB 6zln Chain A Binding Site BS01

Receptor Information
>6zln Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNV
DRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGL
STYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILF
VQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYR
APEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILG
PLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVE
HERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI
Ligand information
Ligand IDPKB
InChIInChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
InChIKeyFXUBIYKZSFWJQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4)OC)C(F)(F)F
CACTVS 3.385CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
FormulaC20 H17 F3 N6 O2
Name4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
ChEMBLCHEMBL188426
DrugBank
ZINCZINC000013582631
PDB chain6zln Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zln DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L167 G168 V175 A189 K191 F241 L244 G245 L246 N293 L295
Binding residue
(residue number reindexed from 1)		L21 G22 V29 A43 K45 F95 L98 G99 L100 N147 L149
Annotation score1
Binding affinityMOAD: Ki=0.036uM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D142 K144 N147 D179 T196
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6zln, PDBe:6zln, PDBj:6zln
PDBsum6zln
PubMed32787076
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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