Structure of PDB 8po0 Chain A Binding Site BS01

Receptor Information
>8po0 Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAI
KEKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVW
SYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMV
KCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPLMDEEDMD
DVVDADEYLI
Ligand information
Ligand ID2I6
InChIInChI=1S/C25H25N5O4/c1-4-23(31)30-12-17(13-30)34-22-9-18-20(10-21(22)33-3)26-14-27-25(18)19-11-28-29-24(19)15-6-5-7-16(8-15)32-2/h5-11,14,17H,4,12-13H2,1-3H3,(H,28,29)
InChIKeyMBAKADHZNBCSDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(c5)OC
CACTVS 3.385CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5
FormulaC25 H25 N5 O4
Name1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8po0 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8po0 Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
Resolution2.523 Å
Binding residue
(original residue number in PDB)		L718 A743 E762 M766 L791 T793 M796 P797 C800 R844 L847
Binding residue
(residue number reindexed from 1)		L24 A49 E61 M65 L90 T92 M95 P96 C99 R143 L146
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
External links
PDB RCSB:8po0, PDBe:8po0, PDBj:8po0
PDBsum8po0
PubMed38770784
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

[Back to BioLiP]