Structure of PDB 3qgy Chain B Binding Site BS01

Receptor Information
>3qgy Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIKEGSMSEDDFIE
EAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFA
AETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTP
VKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDI
STGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIA
Ligand information
Ligand IDL7O
InChIInChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)
InChIKeyMKSQDWBNZVGINB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2NC=C(c1nc(ncc1)NC)C=C2NC(=O)c3ccc(cc3)N4CCCCC4
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4
FormulaC22 H24 N6 O2
NameN-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide;
3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one
ChEMBLCHEMBL1738829
DrugBank
ZINCZINC000066157009
PDB chain3qgy 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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PDB3qgy 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)		V377 A389 K391 F435 E436 F437 M438 E439 G441 L489 D500
Binding residue
(residue number reindexed from 1)		V22 A34 K36 F80 E81 F82 M83 E84 G86 L134 D145
Annotation score1
Binding affinityMOAD: Ki=0.016uM
PDBbind-CN: -logKd/Ki=7.80,Ki=16nM
BindingDB: Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 P150
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:3qgy, PDBe:3qgy, PDBj:3qgy
PDBsum3qgy
PubMed21391610
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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