Structure of PDB 6yte Chain C Binding Site BS01

Receptor Information
>6yte Chain C (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 IDEAE
InChIInChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
InChIKeyBGVLELSCIHASRV-QPEQYQDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN1c2cc(ccc2SC1=CC(=O)C)OC
CACTVS 3.385CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
OpenEye OEToolkits 2.0.6CCN\1c2cc(ccc2S/C1=C\C(=O)C)OC
CACTVS 3.385CCN1/C(Sc2ccc(OC)cc12)=C/C(C)=O
FormulaC13 H15 N O2 S
Name(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
ChEMBLCHEMBL408982
DrugBank
ZINCZINC000004793192
PDB chain6yte Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yte DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V175 A189 K191 F241 L244 L295 D325
Binding residue
(residue number reindexed from 1)		V29 A43 K45 F95 L98 L149 D179
Annotation score1
Binding affinityMOAD: Kd=0.075uM
BindingDB: Kd=19nM,IC50=49nM
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:6yte, PDBe:6yte, PDBj:6yte
PDBsum6yte
PubMed32787076
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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