Structure of PDB 1opk Chain A Binding Site BS01

Receptor Information
>1opk Chain A (length=449) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVPS
NYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSI
SLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTL
HYPAPKRNKPTIYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKK
YSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYI
ITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRN
LAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAY
NKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEG
CPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGK
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 chain1opk Chain A Residue 2 [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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PDB1opk Structural basis for the autoinhibition of c-Abl tyrosine kinase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y272 V275 A288 K290 M309 T334 M337 G340 L389 A399 F401
Binding residue
(residue number reindexed from 1)		Y190 V193 A206 K208 M227 T252 M255 G258 L307 A317 F319
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N382 A384 R386 N387 D400 A418
Catalytic site (residue number reindexed from 1) N300 A302 R304 N305 D318 A336
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1opk, PDBe:1opk, PDBj:1opk
PDBsum1opk
PubMed12654251
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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