Structure of PDB 8po3 Chain A Binding Site BS01

Receptor Information

>8po3 Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKA
NKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREH
KDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD
FGLAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGI
PASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEF
SKMARDPQRYLVIQGDERSPTDSNFYRAL

Ligand information

Ligand ID

2II

InChI

InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1

InChIKey

HBXVRUOUGUETDX-VWLOTQADSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6
CACTVS 3.385	CCC(=O)N1CC[C@@H](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4

Formula

C31 H31 N5 O3

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

8po3 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	8po3 Discovery and Optimization of Potent, Efficacious and Selective Inhibitors Targeting EGFR Exon20 Insertion Mutations.
Resolution	2.13 Å
Binding residue (original residue number in PDB)	V726 A743 K745 A763 L788 T790 L792 M793 C797 D800 R841 L844 T854 D855 F856
Binding residue (residue number reindexed from 1)	V21 A38 K40 A58 L83 T85 L87 M88 C92 D95 R136 L139 T149 D150 F151
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

External links

PDB	RCSB:8po3, PDBe:8po3, PDBj:8po3
PDBsum	8po3
PubMed	38770784
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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