Structure of PDB 3el8 Chain A Binding Site BS01

Receptor Information
>3el8 Chain A (length=263) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
ARLFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNRE
VLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYF
TSTEPQYQPGENL
Ligand information
Ligand IDPD5
InChIInChI=1S/C22H20F3N7O/c1-12(2)32-20-17(19(26)27-11-28-20)18(31-32)13-6-8-15(9-7-13)29-21(33)30-16-5-3-4-14(10-16)22(23,24)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyLEERPLGXOHLQPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)Nc4cccc(c4)C(F)(F)F)c(ncn2)N
CACTVS 3.341CC(C)n1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4c(N)ncnc14
ACDLabs 10.04FC(F)(F)c1cc(ccc1)NC(=O)Nc4ccc(c3nn(c2ncnc(c23)N)C(C)C)cc4
FormulaC22 H20 F3 N7 O
Name1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea;
1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
ChEMBL
DrugBank
ZINCZINC000039193038
PDB chain3el8 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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PDB3el8 Small molecule recognition of c-Src via the Imatinib-binding conformation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V281 A293 E310 M314 Y340 M341 L393 A403 D404
Binding residue
(residue number reindexed from 1)		V24 A36 E53 M57 Y83 M84 L136 A146 D147
Annotation score1
Binding affinityMOAD: ic50=25nM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147 F154
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:3el8, PDBe:3el8, PDBj:3el8
PDBsum3el8
PubMed18940662
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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