Structure of PDB 3el7 Chain A Binding Site BS01

Receptor Information
>3el7 Chain A (length=254) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGGEVWMGTWNGTTRVAIKTLKPTMSPEAFLQ
EAQVMKKLRHEKLVQLYAVVSEIYIVTEYMSKGSLLDFLKGEMGKYLRLP
QLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWT
APEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGY
RMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQP
GENL
Ligand information
Ligand IDPD3
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
InChIKeyRKZUINFXRREENO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
FormulaC25 H24 F3 N7 O
Name1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
ChEMBL
DrugBank
ZINCZINC000039715027
PDB chain3el7 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3el7 Small molecule recognition of c-Src via the Imatinib-binding conformation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A293 K295 E310 M314 Y340 M341 L393 V402 A403 D404
Binding residue
(residue number reindexed from 1)		A35 K37 E51 M55 Y79 M80 L132 V141 A142 D143
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.32,IC50=0.48uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D125 R127 A129 N130 D143
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3el7, PDBe:3el7, PDBj:3el7
PDBsum3el7
PubMed18940662
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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