Structure of PDB 5em8 Chain A Binding Site BS01

Receptor Information
>5em8 Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
EATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGAKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSY
GVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKC
WMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPDMDDVVDADE
YLI
Ligand information
Ligand ID5Q4
InChIInChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)
InChIKeyDWKPGVACBGLMCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC
FormulaC24 H27 N5 O3
Name4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBLCHEMBL3780090
DrugBank
ZINCZINC000263620381
PDB chain5em8 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5em8 Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 A743 M793 P794 F795 G796 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L23 A48 M95 P96 F97 G98 L146 T156 D157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,Ki=1.090uM
BindingDB: Ki=1090nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 G174
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:5em8, PDBe:5em8, PDBj:5em8
PDBsum5em8
PubMed26819674
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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