Structure of PDB 5em5 Chain A Binding Site BS01

Receptor Information
>5em5 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGRAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYD
GIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELII
EFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLIP
Ligand information
Ligand ID5Q2
InChIInChI=1S/C25H28ClN5O2/c1-30-14-16-31(17-15-30)21-8-6-20(7-9-21)29-25(33)23-22(11-13-28-24(23)32)27-12-10-18-2-4-19(26)5-3-18/h2-9,11,13H,10,12,14-17H2,1H3,(H,29,33)(H2,27,28,32)
InChIKeyMOSAREMUBHMKIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)C3=C(NCCc4ccc(Cl)cc4)C=CNC3=O)cc2
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)NCCc4ccc(cc4)Cl
FormulaC25 H28 Cl N5 O2
Name4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBLCHEMBL3780553
DrugBank
ZINCZINC000263620757
PDB chain5em5 Chain A Residue 1101 [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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PDB5em5 Pyridones as Highly Selective, Noncovalent Inhibitors of T790M Double Mutants of EGFR.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 L788 M790 Q791 M793 G796 L844
Binding residue
(residue number reindexed from 1)		L22 V30 A47 K49 L88 M90 Q91 M93 G96 L144
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.58,Ki=0.262uM
BindingDB: Ki=37nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155
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:5em5, PDBe:5em5, PDBj:5em5
PDBsum5em5
PubMed26819674
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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