Structure of PDB 4m14 Chain A Binding Site BS01

Receptor Information
>4m14 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]
KWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFI
EEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLF
AAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMT
RFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSE
GKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPA
FSRLLRQLAEIAE
Ligand information
Ligand IDQWS
InChIInChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)
InChIKeyGYKHVLWAQGEZTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C)cc3
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
CACTVS 3.385CC(C)Oc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
FormulaC18 H19 N5 O3
Name4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL5169921
DrugBank
ZINCZINC000098209340
PDB chain4m14 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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PDB4m14 Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I369 A389 K391 E436 F437 M438 G441 L489
Binding residue
(residue number reindexed from 1)		I15 A35 K37 E82 F83 M84 G87 L135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,Kd=0.2uM
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:4m14, PDBe:4m14, PDBj:4m14
PDBsum4m14
PubMed24593284
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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