Structure of PDB 4m13 Chain A Binding Site BS01

Receptor Information
>4m13 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 ID1E0
InChIInChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25)
InChIKeyHDLCJAZFKRTKGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3
OpenEye OEToolkits 1.7.6CCCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
FormulaC18 H19 N5 O3
Name4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000098207955
PDB chain4m13 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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PDB4m13 Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F403 A407 M410 V419 Q420 L421 G423 V424 F435 S499 D500 F501 F506
Binding residue
(residue number reindexed from 1)		F49 A53 M56 V65 Q66 L67 G69 V70 F81 S145 D146 F147 F152
Annotation score1
Binding affinityMOAD: Kd=0.2uM
PDBbind-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:4m13, PDBe:4m13, PDBj:4m13
PDBsum4m13
PubMed24593284
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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