Structure of PDB 4zau Chain A Binding Site BS01

Receptor Information
>4zau Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKEN
KEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHK
DNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDF
GLAKLLEKEYHAEKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFG
SKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKF
RELIIEFSKMARDPQRYLVIQGDDDVVDADEYL
Ligand information
Ligand IDYY3
InChIInChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
InChIKeyDUYJMQONPNNFPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C
ACDLabs 12.01CN(CCN(c1cc(c(cc1NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C
CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34
FormulaC28 H33 N7 O2
NameN-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide;
Osimertinib;
AZD 9291
ChEMBLCHEMBL3353410
DrugBankDB09330
ZINCZINC000098023177
PDB chain4zau 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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PDB4zau Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L718 G719 V726 A743 M793 P794 G796 C797
Binding residue
(residue number reindexed from 1)		L21 G22 V29 A46 M87 P88 G90 C91
Annotation score1
Binding affinityBindingDB: IC50=2.0nM,Ki=14nM,EC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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:4zau, PDBe:4zau, PDBj:4zau
PDBsum4zau
PubMed26522274
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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