Structure of PDB 5em6 Chain A Binding Site BS01

Receptor Information
>5em6 Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSK
PYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRE
LIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLI
P
Ligand information
Ligand ID5Q3
InChIInChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
InChIKeyYDOSGCJDQXDSAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccnc(n4)N
CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2
FormulaC21 H24 N8 O2
Name4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBLCHEMBL3781993
DrugBank
ZINCZINC000263621260
PDB chain5em6 Chain A Residue 1102 [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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PDB5em6 Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 E762 M790 Q791 M793 G796 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L22 A47 K49 E63 M91 Q92 M94 G97 L145 T155 D156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,Ki=0.004uM
BindingDB: Ki=850nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156
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:5em6, PDBe:5em6, PDBj:5em6
PDBsum5em6
PubMed26819674
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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