Structure of PDB 5edr Chain A Binding Site BS01

Receptor Information
>5edr Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCL
LDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTP
QHVKITDFGRAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYEEDMDDVVDADEYLI
Ligand information
Ligand ID5N4
InChIInChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyHMWMAHXTIWOHMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
OpenEye OEToolkits 2.0.4CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C
FormulaC19 H19 N7 O
Name~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL3759096
DrugBank
ZINCZINC000263620516
PDB chain5edr 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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PDB5edr 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 E762 L788 M790 M793 L844
Binding residue
(residue number reindexed from 1)		L22 V30 A47 K49 E64 L90 M92 M95 L146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.46,Ki=34.3nM
BindingDB: Ki=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157
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:5edr, PDBe:5edr, PDBj:5edr
PDBsum5edr
PubMed26639762
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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