Structure of PDB 3kf4 Chain A Binding Site BS01

Receptor Information
>3kf4 Chain A (length=281) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQ
EVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFG
LSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIA
TYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDR
PSFAEIHQAFETMFQESSISDEVEKELGKRG
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 A 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)		L248 Y253 A269 V270 K271 E286 M290 I313 T315 F317 M318 T319 G321 L370 A380 D381
Binding residue
(residue number reindexed from 1)		L20 Y25 A41 V42 K43 E53 M57 I80 T82 F84 M85 T86 G88 L137 A147 D148
Annotation score1
Binding affinityMOAD: ic50<0.5nM
PDBbind-CN: -logKd/Ki=9.30,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) D130 A132 R134 N135 D148 P169
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:3kf4, PDBe:3kf4, PDBj:3kf4
PDBsum3kf4
PubMed19895503
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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