Structure of PDB 4pp9 Chain A Binding Site BS01

Receptor Information
>4pp9 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIE
EAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFA
AETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGPVK
WASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDIST
GFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID2VT
InChIInChI=1S/C19H14N6O/c20-9-13-4-3-5-14(8-13)11-25-12-15(10-21-25)22-19(26)18-16-6-1-2-7-17(16)23-24-18/h1-8,10,12H,11H2,(H,22,26)(H,23,24)
InChIKeyQOSKBOUKENYWAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c([nH]n2)C(=O)Nc3cnn(c3)Cc4cccc(c4)C#N
ACDLabs 12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c3c4ccccc4nn3
CACTVS 3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3[nH]nc4ccccc34
FormulaC19 H14 N6 O
NameN-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-2H-indazole-3-carboxamide
ChEMBLCHEMBL3262780
DrugBank
ZINCZINC000033916525
PDB chain4pp9 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pp9 Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		I369 K387 A389 F435 F437 M438 E439 G441 L489
Binding residue
(residue number reindexed from 1)		I14 K32 A34 F80 F82 M83 E84 G86 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.37,Ki=43nM
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 P148
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:4pp9, PDBe:4pp9, PDBj:4pp9
PDBsum4pp9
PubMed24767842
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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