Structure of PDB 7oxb Chain A Binding Site BS01

Receptor Information
>7oxb Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAI
KELRSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGC
LLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKT
PQHVKITDFGRAKLLGHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVT
VWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMI
DADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPMDEEDMDDVVDAD
EYLIP
Ligand information
Ligand ID35Z
InChIInChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
InChIKeyXYZWQPFTGADMOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2nccc(n2)c3cc4c([nH]3)C5(CCN(CC5)C(=O)C=C)CNC4=O
FormulaC25 H25 N5 O3
Name2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
ChEMBLCHEMBL5083976
DrugBank
ZINC
PDB chain7oxb 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

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PDB7oxb Discovery and optimization of covalent EGFR T790M/L858R mutant inhibitors".
Resolution2.56 Å
Binding residue
(original residue number in PDB)		L718 F723 A743 K745 M793 P794 G796 C797 D800 R841 L844 D855
Binding residue
(residue number reindexed from 1)		L24 F29 A49 K51 M96 P97 G99 C100 D103 R144 L147 D158
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7oxb, PDBe:7oxb, PDBj:7oxb
PDBsum7oxb
PubMed34624491
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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