Structure of PDB 6ytw Chain A Binding Site BS01

Receptor Information
>6ytw Chain A (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQSSKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECL
DHARGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSD
WFNFHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFL
HENQLTHTDLKPENILFVNSEFETLEKSVKNTSIRVADFGSATFDHEHHT
TIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREH
LVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLK
SYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERS
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 chain6ytw Chain A Residue 512 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ytw DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A184 K186 F236 L238 L239
Binding residue
(residue number reindexed from 1)		A60 K62 F112 L114 L115
Annotation score1
Binding affinityMOAD: Kd=7.78uM
BindingDB: 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:6ytw, PDBe:6ytw, PDBj:6ytw
PDBsum6ytw
PubMed32787076
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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