Structure of PDB 4m0y Chain A Binding Site BS02

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 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		F403 A407 M410 M411 V419 L421 F435 S499 D500 F501 F506
Binding residue
(residue number reindexed from 1)		F48 A52 M55 M56 V64 L66 F80 S144 D145 F146 F151
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)

[Back to BioLiP]