Structure of PDB 8po4 Chain A Binding Site BS01

Receptor Information
>8po4 Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVTVWEL
MTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADS
RPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
DDVVDAD
Ligand information
Ligand ID26X
InChIInChI=1S/C27H27N7O2/c1-2-25(35)32-13-22(14-32)34-15-23(18-8-10-28-11-9-18)26(31-34)19-4-3-5-20(12-19)30-27(36)24-16-33(17-29-24)21-6-7-21/h3-5,8-12,15-17,21-22H,2,6-7,13-14H2,1H3,(H,30,36)
InChIKeyRNLIAVUMXXKASM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)n2cc(c(n2)c3cccc(c3)NC(=O)c4cn(cn4)C5CC5)c6ccncc6
CACTVS 3.385CCC(=O)N1CC(C1)n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn5)C6CC6)c4
FormulaC27 H27 N7 O2
Name1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8po4 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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PDB8po4 Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
Resolution1.621 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 M766 T790 L792 M793 C797 D800 R841 L844 T854 D855 F856
Binding residue
(residue number reindexed from 1)		V27 A44 K46 M67 T91 L93 M94 C98 D101 R142 L145 T155 D156 F157
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
External links
PDB RCSB:8po4, PDBe:8po4, PDBj:8po4
PDBsum8po4
PubMed38770784
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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