Structure of PDB 8ssn Chain A Binding Site BS02

Receptor Information
>8ssn Chain A (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNLFVALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNGQGWVP
SNYITPVNSLEKHSWYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRS
ISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITT
LHYPAPKRNKPTVYGVSPNDITMKHKLGGGEVYEGVWKKYSLTVAVKTLK
EDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLL
DYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGEN
HLVKVADFGLSRLMTGPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATY
GMSPYPIDLSQVYELLEKDRMERPEGCPEKVYELMRACWQWNPSDRPSFA
EIHQAFETMFQESSISDEVE
Ligand information
Ligand IDSKI
InChIInChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
InChIKeyDMWVGXGXHPOEPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4ccccc4
ACDLabs 12.01COc1cc2c(cc1OC)ncnc2Nc1ccc(Oc2ccccc2)cc1
FormulaC22 H19 N3 O3
Name6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
ChEMBLCHEMBL97771
DrugBank
ZINCZINC000001386783
PDB chain8ssn Chain A Residue 602 [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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PDB8ssn A biophysical framework for double-drugging kinases.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		L267 A288 K290 I332 T334 F336 M337 G340 D400 F401
Binding residue
(residue number reindexed from 1)		L177 A195 K197 I239 T241 F243 M244 G247 D307 F308
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:8ssn, PDBe:8ssn, PDBj:8ssn
PDBsum8ssn
PubMed37590418
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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