Structure of PDB 3qgw Chain B Binding Site BS01

Receptor Information
>3qgw Chain B (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIKEGSMSEDDFIEEA
EVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAE
TLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWAS
PEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFR
LYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIA
Ligand information
Ligand IDL7A
InChIInChI=1S/C17H13N3O2/c21-16(13-4-2-1-3-5-13)20-15-10-14(11-19-17(15)22)12-6-8-18-9-7-12/h1-11H,(H,19,22)(H,20,21)
InChIKeyKASWEFFYPLWMCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1NC=C(C=C1NC(=O)c2ccccc2)c3ccncc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)NC2=CC(=CNC2=O)c3ccncc3
ACDLabs 12.01O=C2C(NC(=O)c1ccccc1)=CC(=CN2)c3ccncc3
FormulaC17 H13 N3 O2
NameN-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide;
3-Benzoylamino-5-(pyridin-4-yl)-(1H)-pyridin-2-one
ChEMBLCHEMBL1738828
DrugBank
ZINC
PDB chain3qgw Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qgw Discovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I369 V377 A389 K391 F435 E436 F437 M438 G441 L489 S499
Binding residue
(residue number reindexed from 1)		I12 V20 A32 K34 F78 E79 F80 M81 G84 L132 S142
Annotation score1
Binding affinityMOAD: Ki=1.3uM
PDBbind-CN: -logKd/Ki=5.89,Ki=1.3uM
BindingDB: Ki=1300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 P145
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3qgw, PDBe:3qgw, PDBj:3qgw
PDBsum3qgw
PubMed21391610
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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