Structure of PDB 8po2 Chain B Binding Site BS02

Receptor Information
>8po2 Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREAT
SPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTF
GSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPK
FRELIIEFSKMARDPQRYLVIQGD
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 chain8po2 Chain B 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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PDB8po2 Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 L791 T793 M796 C800 R844 L847 T857 D858 F859 L861
Binding residue
(residue number reindexed from 1)		V25 A42 K44 L90 T92 M95 C99 R143 L146 T156 D157 F158 L160
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
External links
PDB RCSB:8po2, PDBe:8po2, PDBj:8po2
PDBsum8po2
PubMed38770784
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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