Structure of PDB 4ppc Chain A Binding Site BS02

Receptor Information
>4ppc Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIIEEAEVMMKLSHPK
LVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVC
EGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYS
SKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTH
VYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID2VW
InChIInChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m1/s1
InChIKeyNCXHAHGMYXETMO-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)CC[C@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
OpenEye OEToolkits 1.7.6CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
CACTVS 3.385CN(C)CC[C@@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
CACTVS 3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
ACDLabs 12.01O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
FormulaC25 H26 N8 O
NameN-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
ChEMBLCHEMBL3263052
DrugBank
ZINCZINC000098208325
PDB chain4ppc Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ppc Discovery and optimization of indazoles as potent and selective interleukin-2 inducible T cell kinase (ITK) inhibitors.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		Q367 I369 V377
Binding residue
(residue number reindexed from 1)		Q12 I14 V20
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.03,Ki=0.93nM
BindingDB: Ki=0.930000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D115 A117 R119 N120 D133 P135
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ppc, PDBe:4ppc, PDBj:4ppc
PDBsum4ppc
PubMed24767842
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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