Structure of PDB 3en7 Chain A Binding Site BS01

Receptor Information
>3en7 Chain A (length=247) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGEVWMGTWNTRVAIKTLKPFLQEAQVMKKL
RHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMA
AQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPIKWTAPEAALY
GRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPE
CPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDABJ
InChIInChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
InChIKeyMWYBBCLGEHZSCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
CACTVS 3.341CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
FormulaC14 H15 N5 O
Name3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
ChEMBLCHEMBL1230790
DrugBankDB07335
ZINC
PDB chain3en7 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3en7 Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		V281 A293 Y340 M341
Binding residue
(residue number reindexed from 1)		V23 A33 Y73 M74
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D119 R121 A123 N124 D137
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:3en7, PDBe:3en7, PDBj:3en7
PDBsum3en7
PubMed18849971
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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