Structure of PDB 7jxw Chain D Binding Site BS01

Receptor Information
>7jxw Chain D (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELSP
KANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVR
EHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKI
TDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPA
SEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSK
MARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
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 chain7jxw Chain D Residue 1301 [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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PDB7jxw Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G719 S720 V726 A743 L792 M793 G796 C797 L844 D855
Binding residue
(residue number reindexed from 1)		G20 S21 V27 A44 L89 M90 G93 C94 L141 D152
Annotation score1
Binding affinityBindingDB: IC50=2.0nM,Ki=14nM,EC50=6.0nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jxw, PDBe:7jxw, PDBj:7jxw
PDBsum7jxw
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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