Structure of PDB 5x26 Chain A Binding Site BS01

Receptor Information
>5x26 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGRAKLLGAEEVPIKWMALESILHRIYTHQSDVWSYGVTVW
ELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDA
DSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPEEDMDDVVDADEYLI
PQ
Ligand information
Ligand ID7XO
InChIInChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyBJQHKZQCLPRNHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5
CACTVS 3.385CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
FormulaC25 H30 N8
NameN2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
ChEMBLCHEMBL2178351
DrugBank
ZINCZINC000072318553
PDB chain5x26 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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PDB5x26 Structural insights into drug development strategy targeting EGFR T790M/C797S.
Resolution2.951 Å
Binding residue
(original residue number in PDB)		L718 A743 K745 M766 T790 M793 P794 G796 L844
Binding residue
(residue number reindexed from 1)		L22 A47 K49 M70 T94 M97 P98 G100 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5nM
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
View graph for
Biological Process
External links
PDB RCSB:5x26, PDBe:5x26, PDBj:5x26
PDBsum5x26
PubMed29568384
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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