Structure of PDB 5j9y Chain A Binding Site BS01

Receptor Information
>5j9y Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKE
LREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFG
CLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVK
TPQHVKITDFGLAKLLEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWS
YGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVK
CWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDEDMDDVVDADEYLIP
Ligand information
Ligand ID6HL
InChIInChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
InChIKeyWAJKANXMXJLTKT-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[CH]5CCCN(C5)C(=O)C=C
CACTVS 3.385Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[C@@H]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 2.0.4C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
ACDLabs 12.01c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N
OpenEye OEToolkits 2.0.4C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N
FormulaC23 H22 N6 O
Name(R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
ChEMBLCHEMBL4095447
DrugBank
ZINCZINC000584904896
PDB chain5j9y 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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PDB5j9y Insight into the Inhibition of Drug-Resistant Mutants of the Receptor Tyrosine Kinase EGFR.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A743 K745 M790 M793 C797 D800
Binding residue
(residue number reindexed from 1)		A47 K49 M94 M97 C101 D104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,Ki=58nM
BindingDB: IC50=60nM
Enzymatic activity
Catalytic site (original residue number in PDB) D837 A839 R841 N842 D855 G874
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159 G175
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:5j9y, PDBe:5j9y, PDBj:5j9y
PDBsum5j9y
PubMed27496389
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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