Structure of PDB 3v8w Chain A Binding Site BS01

Receptor Information
>3v8w Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIRGAMSEEDFIEEA
EVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAE
TLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGPVKWA
SPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYERSNSEVVEDISTGFR
LYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESG
Ligand information
Ligand ID0G2
InChIInChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
InChIKeyYBKODNZGBUDZRA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O
ACDLabs 12.01n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
FormulaC24 H23 N3 O S
Name3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
ChEMBLCHEMBL2017557
DrugBank
ZINCZINC000084635324
PDB chain3v8w 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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PDB3v8w X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		I369 A389 F435 E436 F437 M438 G441 L489 S499
Binding residue
(residue number reindexed from 1)		I15 A33 F78 E79 F80 M81 G84 L132 S142
Annotation score1
Binding affinityMOAD: ic50=8.6nM
PDBbind-CN: -logKd/Ki=8.07,IC50=8.6nM
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 P146
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:3v8w, PDBe:3v8w, PDBj:3v8w
PDBsum3v8w
PubMed22464456
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

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