Structure of PDB 2bdf Chain A Binding Site BS01

Receptor Information
>2bdf Chain A (length=261) 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
DYFTSTEPQYQ
Ligand information
Ligand ID24A
InChIInChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-
InChIKeyFGMSUCIOAMNCKF-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4
ACDLabs 10.04O=P(O)(O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)C4CCC(N)CC4
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3ccc(cc3)P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O)C4CCC(CC4)N
CACTVS 3.341CCn1cnc2c(Nc3ccc(cc3)[P](O)(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)CC4
FormulaC20 H28 N6 O5 P2
Name{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
ChEMBLCHEMBL1084268
DrugBank
ZINC
PDB chain2bdf Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bdf Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 T338 Y340 M341 G344 L393
Binding residue
(residue number reindexed from 1)		L17 V25 A37 T82 Y84 M85 G88 L137
Annotation score1
Binding affinityMOAD: ic50=0.067uM
PDBbind-CN: -logKd/Ki=7.17,IC50=0.067uM
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:2bdf, PDBe:2bdf, PDBj:2bdf
PDBsum2bdf
PubMed16492148
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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