Structure of PDB 3en4 Chain A Binding Site BS01

Receptor Information
>3en4 Chain A (length=257) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPMSPEAFLQ
EAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLR
LPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGFPI
KWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVE
RGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQ
YQPGENL
Ligand information
Ligand IDKS1
InChIInChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKeyNVRXTLZYXZNATH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
FormulaC17 H17 N7
Name1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1081312
DrugBankDB08052
ZINCZINC000020148984
PDB chain3en4 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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PDB3en4 Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 E310 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		V24 A36 K38 E51 Y81 M82 L134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D127 R129 A131 N132 D145 F148
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:3en4, PDBe:3en4, PDBj:3en4
PDBsum3en4
PubMed18849971
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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