Structure of PDB 5edq Chain A Binding Site BS01

Receptor Information
>5edq Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGRAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGS
KPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFR
ELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFDMDDVVDADEYLI
Ligand information
Ligand ID5N3
InChIInChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
InChIKeyOWTUZFHMSVAQSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(c2c(c(nc(n2)c3c[nH]nc3)Nc4c5cccc(c5[nH]n4)Cl)CO1)C
CACTVS 3.385CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(nc12)c5c[nH]nc5
FormulaC18 H16 Cl N7 O
Name~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL3758602
DrugBank
ZINCZINC000263620867
PDB chain5edq 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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PDB5edq 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V726 A743 K745 E762 L788 M790 M793 L844
Binding residue
(residue number reindexed from 1)		V30 A47 K49 E66 L92 M94 M97 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,Ki=2nM
BindingDB: Ki=1.5nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5edq, PDBe:5edq, PDBj:5edq
PDBsum5edq
PubMed26639762
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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