Structure of PDB 1opl Chain A Binding Site BS01

Receptor Information
>1opl Chain A (length=451) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWV
PSNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQR
SISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLIT
TLHYPAPKRNKPTVYGVSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVW
KKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPF
YIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIH
RNLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESL
AYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERP
EGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELG
K
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 A Residue 539 [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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PDB1opl Structural basis for the autoinhibition of c-Abl tyrosine kinase
Resolution3.42 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)		Y192 V195 A208 K210 M229 T254 M257 G260 L309 A319 F321
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) N302 A304 R306 N307 D320 A338
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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