Structure of PDB 2hz0 Chain A Binding Site BS01

Receptor Information
>2hz0 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEE
FLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNR
QEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADF
GLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEI
ATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSD
RPSFAEIHQAFETMF
Ligand information
Ligand IDGIN
InChIInChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
InChIKeySHSORWZDEKFFLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C=CC(=CN1)CNc3ccccc3C(=O)Nc2cc(c(cc2)CCC)C(F)(F)F
CACTVS 3.341CCCc1ccc(NC(=O)c2ccccc2NCC3=CNC(=O)C=C3)cc1C(F)(F)F
OpenEye OEToolkits 1.5.0CCCc1ccc(cc1C(F)(F)F)NC(=O)c2ccccc2NCC3=CNC(=O)C=C3
FormulaC23 H22 F3 N3 O2
Name2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
ChEMBL
DrugBankDB07831
ZINCZINC000016052157
PDB chain2hz0 Chain A Residue 600 [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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PDB2hz0 Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A269 K271 E286 M290 I313 T315 F317 H361 L370 A380 D381 F382 S385
Binding residue
(residue number reindexed from 1)		A37 K39 E54 M58 I81 T83 F85 H129 L138 A148 D149 F150 S153
Annotation score1
Binding affinityMOAD: ic50=330nM
PDBbind-CN: -logKd/Ki=6.48,IC50=330nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 P170
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:2hz0, PDBe:2hz0, PDBj:2hz0
PDBsum2hz0
PubMed17164530
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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