Structure of PDB 4lrm Chain E Binding Site BS01

Receptor Information
>4lrm Chain E (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPGNPHVCRLLGICLTSTVQLITQLM
PFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNV
LVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTH
QSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDV
YMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQG
Ligand information
Ligand IDYUN
InChIInChI=1S/C17H15BrN4O/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/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyWUPUZEMRHDROEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
CACTVS 3.385CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
FormulaC17 H15 Br N4 O
NameN-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
ChEMBLCHEMBL188762
DrugBank
ZINCZINC000001488953
PDB chain4lrm Chain E Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lrm Structural, Biochemical, and Clinical Characterization of Epidermal Growth Factor Receptor (EGFR) Exon 20 Insertion Mutations in Lung Cancer.
Resolution3.526 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 L791 T793 L795 M796 C800 L847
Binding residue
(residue number reindexed from 1)		L22 A47 K49 L95 T97 L99 M100 C104 L151
Annotation score1
Binding affinityBindingDB: IC50=2.62nM
Enzymatic activity
Catalytic site (original residue number in PDB) D840 A842 R844 N845 D858 G877
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 G181
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:4lrm, PDBe:4lrm, PDBj:4lrm
PDBsum4lrm
PubMed24353160
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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