Structure of PDB 8pnz Chain A Binding Site BS01

Receptor Information

>8pnz Chain A (length=311) Species: 9606 (Homo sapiens)

SGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAI
KELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSD
VWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMI
MVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPMDEEDM
DDVVDADEYLI

Ligand information

• Ligand ID: 2I0
• InChI: InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1
• InChIKey: GCPIPIILBUNLJE-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC
  CACTVS 3.385: CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
  OpenEye OEToolkits 2.0.7: CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC
  CACTVS 3.385: CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
• Formula: C27 H29 N5 O4
• Name: 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
• PDB chain: 8pnz Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pnz Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
• Resolution: 2.51 Å
• Binding residue (original residue number in PDB): L718 F723 V726 A743 K745 L788 T790 M793 C797 L844
• Binding residue (residue number reindexed from 1): L24 F29 V32 A49 K51 L92 T94 M97 C101 L148
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.10.1: receptor protein-tyrosine kinase.

External links

• PDB: RCSB:8pnz, PDBe:8pnz, PDBj:8pnz
• PDBsum: 8pnz
• PubMed: 38770784
• UniProt: P00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)