Structure of PDB 8hv2 Chain A Binding Site BS01

Receptor Information
>8hv2 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTV
WELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMID
ADSRPKFRELIIEFSKMARDPQRYLVIQGDERMEEDMDDVVDADEYLIP
Ligand information
Ligand IDMWU
InChIInChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11)
InChIKeyZUKUBTGXSHTDHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C=CC(=O)Nc1ccccn1
FormulaC8 H8 N2 O
Name~{N}-pyridin-2-ylprop-2-enamide
ChEMBLCHEMBL2426254
DrugBank
ZINCZINC000034027328
PDB chain8hv2 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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PDB8hv2 A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A743 C775 T790 Q791 M793 L844
Binding residue
(residue number reindexed from 1)		A44 C76 T91 Q92 M94 L145
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8hv2, PDBe:8hv2, PDBj:8hv2
PDBsum8hv2
PubMed38107172
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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