Structure of PDB 7jxl Chain A Binding Site BS01

Receptor Information
>7jxl Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
NKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREH
KDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITD
FGLAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIP
ASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFS
KMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVDA
Ligand information
Ligand IDVO7
InChIInChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
InChIKeyIQNVEOMHJHBNHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CN(C)CCN(C)c1cc(c(cc1NC(=O)C=C)Nc2nccc(n2)c3c[nH]c4c3cccc4)OC
ACDLabs 12.01c1c(NC([C@H]=C)=O)c(cc(c1Nc4nc(c2c3c(nc2)cccc3)ccn4)OC)N(C)CCN(C)C
FormulaC27 H31 N7 O2
NameN-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide;
AZ5104
ChEMBLCHEMBL3353411
DrugBank
ZINCZINC000147059673
PDB chain7jxl 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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PDB7jxl Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L718 V726 A743 K745 M790 M793 P794 G796 C797 D800 L844 T854 D855
Binding residue
(residue number reindexed from 1)		L18 V26 A43 K45 M85 M88 P89 G91 C92 D95 L139 T149 D150
Annotation score1
Binding affinityBindingDB: IC50=33nM
Enzymatic activity
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:7jxl, PDBe:7jxl, PDBj:7jxl
PDBsum7jxl
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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