Structure of PDB 4m0y Chain A Binding Site BS01

Receptor Information
>4m0y Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIE
EAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFA
AETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTR
FVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEG
KIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPAF
SRLLRQLAEIAES
Ligand information
Ligand IDM0Y
InChIInChI=1S/C15H13N5O2/c16-14(21)13-11(18-15(17)22)8-20(19-13)12-7-3-5-9-4-1-2-6-10(9)12/h1-8H,(H2,16,21)(H3,17,18,22)
InChIKeyCJQCPTLUHOGRQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)cccc2n3cc(c(n3)C(=O)N)NC(=O)N
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cccc3
CACTVS 3.385NC(=O)Nc1cn(nc1C(N)=O)c2cccc3ccccc23
FormulaC15 H13 N5 O2
Name4-(carbamoylamino)-1-(naphthalen-1-yl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209146
PDB chain4m0y Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m0y Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G370 S371 G372 V377 A389 F437 M438 E439 G441 C442 L489
Binding residue
(residue number reindexed from 1)		G15 S16 G17 V22 A34 F82 M83 E84 G86 C87 L134
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
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 P166
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:4m0y, PDBe:4m0y, PDBj:4m0y
PDBsum4m0y
PubMed24593284
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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