Structure of PDB 1opl Chain B Binding Site BS01

Receptor Information
>1opl Chain B (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGR
VYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPDK
WEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFL
KEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQE
VNAVVLLYMATQISSAMEYLEKKNFIHRNLAARNCLVGENHLVKVADFGL
SRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIAT
YGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRP
SFAEIHQAFETMFQE
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 chain1opl Chain B Residue 538 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1opl Structural basis for the autoinhibition of c-Abl tyrosine kinase
Resolution3.42 Å
Binding residue
(original residue number in PDB)		Y272 A288 M309 T334 M337 G340 L389 A399 F401
Binding residue
(residue number reindexed from 1)		Y119 A135 M156 T181 M184 G187 L236 A246 F248
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) N229 A231 R233 N234 D247 A265
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:1opl, PDBe:1opl, PDBj:1opl
PDBsum1opl
PubMed12654251
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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