Structure of PDB 4l7s Chain A Binding Site BS01

Receptor Information
>4l7s Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFI
EEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLF
AAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMT
PVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVED
ISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
Ligand information
Ligand IDG7K
InChIInChI=1S/C24H23F3N6O2S/c1-35-20-11-10-17-21(33-20)36-23(29-17)32-19-12-18(24(26,27)13-2-4-14(25)5-3-13)30-22(31-19)28-15-6-8-16(34)9-7-15/h2-5,10-12,15-16,34H,6-9H2,1H3,(H2,28,29,30,31,32)/t15-,16-
InChIKeyPFDUFECOJKSDAT-WKILWMFISA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[C@@H]4CC[C@@H](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
OpenEye OEToolkits 1.7.6COc1ccc2c(n1)sc(n2)Nc3cc(nc(n3)NC4CCC(CC4)O)C(c5ccc(cc5)F)(F)F
ACDLabs 12.01Fc1ccc(cc1)C(F)(F)c2nc(nc(c2)Nc3nc4ccc(nc4s3)OC)NC5CCC(O)CC5
CACTVS 3.385COc1ccc2nc(Nc3cc(nc(N[CH]4CC[CH](O)CC4)n3)C(F)(F)c5ccc(F)cc5)sc2n1
FormulaC24 H23 F3 N6 O2 S
Nametrans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol
ChEMBLCHEMBL2441285
DrugBank
ZINC
PDB chain4l7s 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

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PDB4l7s Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I369 G370 A389 F435 F437 M438 H440 G441 L489
Binding residue
(residue number reindexed from 1)		I15 G16 A35 F81 F83 M84 H86 G87 L135
Annotation score1
Binding affinityMOAD: Ki=15.8nM
BindingDB: Ki=16nM
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 P151
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:4l7s, PDBe:4l7s, PDBj:4l7s
PDBsum4l7s
PubMed24900590
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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