Structure of PDB 3en6 Chain B Binding Site BS01

Receptor Information
>3en6 Chain B (length=239) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQFGEVWMGTWNGTTRVAIKTLAQVMKKLRHEK
LVQLYAVVSIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGM
AYVERMNYVHRDLRAANILVGENLVCKVADFIKWTAPEAALYGRFTIKSD
VWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDL
MCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDKS5
InChIInChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
InChIKeyGEZALMMCQYDFML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
ACDLabs 10.04n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N
FormulaC17 H16 N6
Name1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1233882
DrugBankDB08054
ZINCZINC000020148983
PDB chain3en6 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3en6 Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 T338 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		V23 A35 K37 T64 Y66 M67 L119
Annotation score1
Binding affinityMOAD: ic50=0.235uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D112 R114 A116 N117 D130
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3en6, PDBe:3en6, PDBj:3en6
PDBsum3en6
PubMed18849971
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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