Structure of PDB 3k5v Chain A Binding Site BS01

Receptor Information
>3k5v Chain A (length=286) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
KEDMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLL
DYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGEN
HLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWA
FGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRA
CWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
Ligand information
Ligand IDSTJ
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKeyWEVYNIUIFUYDGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
ACDLabs 11.02FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(C(=O)N)ccc2)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
FormulaC18 H13 F3 N4 O2
Name3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
ChEMBLCHEMBL483847
DrugBank
ZINCZINC000013130939
PDB chain3k5v 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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PDB3k5v Targeting Bcr-Abl by combining allosteric with ATP-binding-site inhibitors.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		A356 L359 L360 L448 A452 E481 C483 P484 I521 L529
Binding residue
(residue number reindexed from 1)		A113 L116 L117 L205 A209 E238 C240 P241 I278 L286
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Kd=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D382 A384 R386 N387 D400 P421
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 P178
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:3k5v, PDBe:3k5v, PDBj:3k5v
PDBsum3k5v
PubMed20072125
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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