Structure of PDB 4ll0 Chain A Binding Site BS01

Receptor Information
>4ll0 Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGRAKLLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMT
FGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRP
KFRELIIEFSKMARDPQRYLVIQGDERMEEDMDVVDADEYL
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 chain4ll0 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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PDB4ll0 Mechanism for activation of mutated epidermal growth factor receptors in lung cancer.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 M790 Q791 L792 M793 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L22 V30 A47 M94 Q95 L96 M97 C101 D104 L148
Annotation score1
Binding affinityBindingDB: IC50=2.62nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159
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:4ll0, PDBe:4ll0, PDBj:4ll0
PDBsum4ll0
PubMed24019492
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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