Structure of PDB 8hv1 Chain A Binding Site BS01

Receptor Information
>8hv1 Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLLGAAAAEYHAEGGKVPIKWMALESILHRIYTHQSDVWS
YGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVK
CWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPMDEEDMDDV
VDADEYLIP
Ligand information
Ligand IDN6N
InChIInChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyALETZOQAGIEADS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1cccc(c1)C2=NNC(=S)N2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C2=NNC(=S)N2
FormulaC8 H6 Br N3 S
Name3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
ChEMBLCHEMBL1334768
DrugBank
ZINCZINC000017946037
PDB chain8hv1 Chain A Residue 1102 [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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PDB8hv1 A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K745 C775 M790 Q791 M793 L844 T854
Binding residue
(residue number reindexed from 1)		K46 C76 M91 Q92 M94 L145 T155
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:8hv1, PDBe:8hv1, PDBj:8hv1
PDBsum8hv1
PubMed38107172
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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