Structure of PDB 6yty Chain A Binding Site BS01

Receptor Information
>6yty Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSSKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDH
ARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWF
NFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHE
NQLTHTDLKPENILFVNSEFETLYNEHCEEKSVKNTSIRVVDFGSATFDH
EHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHE
NREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENC
KPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPE
ERS
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 chain6yty Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yty DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		A184 K186 F236 L238 L239 L290 D320
Binding residue
(residue number reindexed from 1)		A58 K60 F110 L112 L113 L164 D192
Annotation score1
Binding affinityBindingDB: Kd=3000nM
Enzymatic activity
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:6yty, PDBe:6yty, PDBj:6yty
PDBsum6yty
PubMed32787076
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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