Structure of PDB 3ika Chain A Binding Site BS01

Receptor Information
>3ika Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQS
DVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYM
IMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHEEDMDDV
VDADEYLIPQ
Ligand information
Ligand ID0UN
InChIInChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
InChIKeyITTRLTNMFYIYPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Oc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
ACDLabs 11.02O=C(\C=C)Nc4cccc(Oc1nc(ncc1Cl)Nc2ccc(cc2OC)N3CCN(C)CC3)c4
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc(c4)NC(=O)C=C)Cl
FormulaC25 H27 Cl N6 O3
NameN-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
ChEMBLCHEMBL1229592
DrugBank
ZINCZINC000052509385
PDB chain3ika Chain A Residue 1797 [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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PDB3ika Novel mutant-selective EGFR kinase inhibitors against EGFR T790M.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L718 G719 V726 A743 M790 L792 M793 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L23 G24 V31 A48 M95 L97 M98 G101 C102 D105 L149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=<1nM,Kd=1.2nM,EC50=68nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D142 A144 R146 N147 D160 G179
Enzyme Commision number 2.7.10.1: receptor 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
View graph for
Biological Process
External links
PDB RCSB:3ika, PDBe:3ika, PDBj:3ika
PDBsum3ika
PubMed20033049
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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