Structure of PDB 3kf4 Chain B Binding Site BS01

Receptor Information
>3kf4 Chain B (length=270) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLTMEVE
EFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECN
RQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVAD
FGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWE
IATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPS
DRPSFAEIHQAFETMFQESS
Ligand information
Ligand IDB90
InChIInChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
InChIKeyUNPSONVHRMUXFE-ZHACJKMWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1/C=C/n3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
CACTVS 3.352Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
ACDLabs 11.02O=P(c1ccc(cc1)Nc5ncnc2c5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C
CACTVS 3.352Cc1ccc2[nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
FormulaC23 H22 N7 O P
NameN-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
ChEMBLCHEMBL510893
DrugBank
ZINC
PDB chain3kf4 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3kf4 Structural analysis of DFG-in and DFG-out dual Src-Abl inhibitors sharing a common vinyl purine template.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y253 A269 V270 K271 E286 I313 T315 F317 M318 T319 G321 L370 A380 D381
Binding residue
(residue number reindexed from 1)		Y25 A41 V42 K43 E55 I82 T84 F86 M87 T88 G90 L139 A149 D150
Annotation score1
Binding affinityMOAD: ic50<0.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 P171
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:3kf4, PDBe:3kf4, PDBj:3kf4
PDBsum3kf4
PubMed19895503
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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