Structure of PDB 4m12 Chain A Binding Site BS01

Receptor Information
>4m12 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFI
EEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLF
AAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMT
RFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSE
GKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPA
FSRLLRQLAEIAES
Ligand information
Ligand ID1YZ
InChIInChI=1S/C17H17N5O3/c1-2-25-11-7-6-10-4-3-5-14(12(10)8-11)22-9-13(20-17(19)24)15(21-22)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H3,19,20,24)
InChIKeyJGGFBQCPFJAHOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
CACTVS 3.385CCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCC)cc3
FormulaC17 H17 N5 O3
Name4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208063
PDB chain4m12 Chain A Residue 701 [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]
PDB4m12 Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F403 E406 A407 M410 L413 V419 L421 F435 S499 D500 F501 F506
Binding residue
(residue number reindexed from 1)		F49 E52 A53 M56 L59 V65 L67 F81 S145 D146 F147 F152
Annotation score1
Binding affinityMOAD: Kd=0.9uM
PDBbind-CN: -logKd/Ki=6.05,Kd=0.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 P167
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:4m12, PDBe:4m12, PDBj:4m12
PDBsum4m12
PubMed24593284
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

[Back to BioLiP]