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Structure of PDB 6jx4 Chain A Binding Site BS01

Receptor Information
>6jx4 Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIK
ELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPF
GCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLV
KTPQHVKITDFGLAKLLGAEEKVPIKWMALESILHRIYTHQSDVWSYGVT
VWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMI
DADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMD
EEDMDDVVDADEYLI
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 chain6jx4 Chain A Residue 1101 [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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PDB6jx4 Structural Basis of AZD9291 Selectivity for EGFR T790M.
Resolution2.531 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 M793 P794 G796 C797 D800 L844
Binding residue
(residue number reindexed from 1)		L23 V31 A48 M98 P99 G101 C102 D105 L149
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) D142 A144 R146 N147 D160
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:6jx4, PDBe:6jx4, PDBj:6jx4
PDBsum6jx4
PubMed32672461
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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