Structure of PDB 2hzi Chain A Binding Site BS01

Receptor Information
>2hzi Chain A (length=268) 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
RPSFAEIHQAFETMFQES
Ligand information
Ligand IDJIN
InChIInChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)
InChIKeySLCFEJAMCRLYRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
CACTVS 3.341CN1C(=O)C(=Cc2cnc(Nc3ccc(F)c(C)c3)nc12)c4c(Cl)cccc4Cl
ACDLabs 10.04Fc1c(cc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(Cl)cccc4Cl)C)C
FormulaC21 H15 Cl2 F N4 O
Name6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMINO]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE;
PD180970
ChEMBLCHEMBL574058
DrugBank
ZINCZINC000000602675
PDB chain2hzi 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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PDB2hzi Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y253 V256 A269 K271 T315 M318 Y320 G321 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		Y21 V24 A37 K39 T83 M86 Y88 G89 L138 A148 D149 F150
Annotation score1
Binding affinityMOAD: ic50=70nM
PDBbind-CN: -logKd/Ki=7.15,IC50=70nM
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:2hzi, PDBe:2hzi, PDBj:2hzi
PDBsum2hzi
PubMed17164530
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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