Structure of PDB 6ytw Chain B Binding Site BS01

Receptor Information
>6ytw Chain B (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQV
ALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMC
IAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTD
LKPENILFVNSEFETEKSVKNTSIRVADFGSATFDHEHHTTIVATRHYRP
PEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGP
IPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEH
VQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERS
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 B 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)		F167 V170 A184 K186 L238 L239 L290
Binding residue
(residue number reindexed from 1)		F34 V37 A51 K53 L105 L106 L157
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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