Structure of PDB 2fo0 Chain A Binding Site BS01

Receptor Information
>2fo0 Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARWNSKENLLAGPSENDPNLFVALYDFVASGDNTLSITKGEKLRVLGYNH
NGEWCEAQTKNGQGWVPSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGI
NGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTL
AELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMK
HKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKH
PNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMAT
QISSAMEYLEKKNFIHRNLAARNCLVGENHLVKVADFGLSRLMTGDTYTA
HAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDL
SQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFET
MFQESSISDEVEKELG
Ligand information
Ligand IDP16
InChIInChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
InChIKeyZIQFYVPVJZEOFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
ACDLabs 10.04Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cc(ccc2)CO)N(C3=O)C
CACTVS 3.341CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
FormulaC21 H16 Cl2 N4 O2
Name6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE;
PD166326
ChEMBLCHEMBL327127
DrugBankDB08339
ZINCZINC000002047503
PDB chain2fo0 Chain A Residue 702 [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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PDB2fo0 Organization of the SH3-SH2 unit in active and inactive forms of the c-Abl tyrosine kinase.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		L267 Y272 V275 A288 K290 M309 T334 F336 M337 G340 L389 A399
Binding residue
(residue number reindexed from 1)		L203 Y208 V211 A224 K226 M245 T270 F272 M273 G276 L325 A335
Annotation score1
Binding affinityBindingDB: IC50=2.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) N382 A384 R386 N387 D400 A418
Catalytic site (residue number reindexed from 1) N318 A320 R322 N323 D336 A354
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:2fo0, PDBe:2fo0, PDBj:2fo0
PDBsum2fo0
PubMed16543148
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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