Structure of PDB 4lqm Chain A Binding Site BS01

Receptor Information
>4lqm 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]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGRAKLLGAEEGKVPIKWMALESILHRIYTHQSDVWSYGVTVWE
LMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDAD
SRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSALMDEEDMDDVVDAD
EYLIP
Ligand information
Ligand IDDJK
InChIInChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyHTUBKQUPEREOGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.341Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
ACDLabs 10.04Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=C
FormulaC17 H13 Br N4 O
NameN-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
ChEMBLCHEMBL285063
DrugBankDB07662
ZINCZINC000001488208
PDB chain4lqm 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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PDB4lqm Structural, Biochemical, and Clinical Characterization of Epidermal Growth Factor Receptor (EGFR) Exon 20 Insertion Mutations in Lung Cancer.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A743 K745 E762 L788 T790 M793 C797 D800 L844
Binding residue
(residue number reindexed from 1)		A47 K49 E63 L89 T91 M94 C98 D101 L145
Annotation score1
Binding affinityBindingDB: IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156
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:4lqm, PDBe:4lqm, PDBj:4lqm
PDBsum4lqm
PubMed24353160
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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