Structure of PDB 8hv7 Chain A Binding Site BS01

Receptor Information
>8hv7 Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGSLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLLYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVW
ELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDA
DSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEEDMDDVVDADEYLI
P
Ligand information
Ligand IDN8O
InChIInChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
InChIKeyWVEPRWKIGLLCKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
OpenEye OEToolkits 2.0.7Cc1cc2nc(cc(n2n1)N(C)C)NC(=O)C=C
FormulaC12 H15 N5 O
Name~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8hv7 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hv7 A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		L718 A743 C775 M790 Q791 M793 L844
Binding residue
(residue number reindexed from 1)		L23 A44 C76 M91 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:8hv7, PDBe:8hv7, PDBj:8hv7
PDBsum8hv7
PubMed38107172
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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