Structure of PDB 3v5l Chain D Binding Site BS01

Receptor Information
>3v5l Chain D (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGQGLVHLGYWLNKDKVAIKTIRAMSEEDFIEEA
EVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAE
TLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMFPVK
WASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDIST
GFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID0G1
InChIInChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)
InChIKeyLXMWGYNOGUKODT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
CACTVS 3.370CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O
FormulaC25 H25 N3 O2 S
Name3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
ChEMBLCHEMBL2017555
DrugBank
ZINCZINC000084586970
PDB chain3v5l Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v5l X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		I369 V377 A389 F435 F437 M438 G441 C442 L489
Binding residue
(residue number reindexed from 1)		I15 V22 A34 F78 F80 M81 G84 C85 L132
Annotation score1
Binding affinityMOAD: ic50=7nM
BindingDB: IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 P148
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:3v5l, PDBe:3v5l, PDBj:3v5l
PDBsum3v5l
PubMed22464456
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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