Structure of PDB 8po1 Chain A Binding Site BS01

Receptor Information

>8po1 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELR
EATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGVPIKWMALESILHRIYTHQSDVWSYGVTVWEL
MTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADS
RPKFRELIIEFSKMARDPQRYLVIQGD

Ligand information

Ligand ID

2EI

InChI

InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1

InChIKey

XNXURTFOXXUXIA-RLWLMLJZSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
OpenEye OEToolkits 2.0.7	CCC(=O)N1C[C@H](C[C@H]1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
CACTVS 3.385	CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC(CC1C)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6

Formula

C32 H33 N5 O3

Name

2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one

ChEMBL

DrugBank

ZINC

PDB chain

8po1 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8po1 Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
Resolution	2.11 Å
Binding residue (original residue number in PDB)	S720 V726 A743 K745 L780 T793 M796 C800 D803 R844 L847 T857 D858 F859
Binding residue (residue number reindexed from 1)	S22 V28 A45 K47 L82 T95 M98 C102 D105 R146 L149 T159 D160 F161
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

External links

PDB	RCSB:8po1, PDBe:8po1, PDBj:8po1
PDBsum	8po1
PubMed	38770784
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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