Structure of PDB 3qgw Chain A Binding Site BS01

Receptor Information
>3qgw Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIKEGSMSEDDFIEEA
EVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAE
TLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGFPVKW
ASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTG
FRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAES
Ligand information
Ligand IDPQC
InChIInChI=1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26)
InChIKeyZSSGEBJSMMYEMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)Nc2nc4c(cn2)ccc3sc(cc34)c5ccccc5
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2cc3c(s2)ccc4c3nc(nc4)Nc5cccc(c5)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1cccc(Nc2ncc3ccc4sc(cc4c3n2)c5ccccc5)c1
FormulaC22 H16 N4 O2 S2
Name3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000066165940
PDB chain3qgw Chain A 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 A389 F435 E436 F437 M438 G441 L489
Binding residue
(residue number reindexed from 1)		I12 A32 F78 E79 F80 M81 G84 L132
Annotation score1
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 P147
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
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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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