Structure of PDB 2bdj Chain A Binding Site BS01

Receptor Information
>2bdj Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEA
FLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGK
YLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFG
LARLIEFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMV
NREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLE
DYFT
Ligand information
Ligand IDHET
InChIInChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)
InChIKeyVVOYROSONSLQQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CP(=O)(C)c1ccc(cc1)Nc2c3c(nc(n2)C4CCCC4)n(cn3)CCc5cccc(c5)O
ACDLabs 10.04O=P(c1ccc(cc1)Nc4nc(nc2c4ncn2CCc3cccc(O)c3)C5CCCC5)(C)C
CACTVS 3.341C[P](C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C5CCCC5)cc1
FormulaC26 H30 N5 O2 P
Name3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL
ChEMBLCHEMBL1089405
DrugBank
ZINCZINC000013981078
PDB chain2bdj Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bdj Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L273 G274 V281 A293 K295 E310 T338 Y340 M341 S342 G344 L393 D404
Binding residue
(residue number reindexed from 1)		L17 G18 V25 A37 K39 E54 T82 Y84 M85 S86 G88 L137 D148
Annotation score1
Binding affinityMOAD: ic50=0.00045uM
PDBbind-CN: -logKd/Ki=9.35,IC50=0.45nM
BindingDB: IC50=0.450000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D130 R132 A134 N135 D148 F157
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
View graph for
Biological Process
External links
PDB RCSB:2bdj, PDBe:2bdj, PDBj:2bdj
PDBsum2bdj
PubMed16492148
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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