Structure of PDB 7jxm Chain D Binding Site BS03

Receptor Information
>7jxm Chain D (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYD
GIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELII
EFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM
Ligand information
Ligand ID9LL
InChIInChI=1S/C19H14FN3O3S/c20-12-5-6-15(24)14(9-12)16(17(25)22-19-21-7-8-27-19)23-10-11-3-1-2-4-13(11)18(23)26/h1-9,16,24H,10H2,(H,21,22,25)/t16-/m1/s1
InChIKeyYTUFHOKUFOQRDF-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(F)cc1[C@@H](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)C(c3cc(ccc3O)F)C(=O)Nc4nccs4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)[C@H](c3cc(ccc3O)F)C(=O)Nc4nccs4
ACDLabs 12.01C(=O)(C(c1c(ccc(c1)F)O)N3Cc2c(cccc2)C3=O)Nc4nccs4
CACTVS 3.385Oc1ccc(F)cc1[CH](N2Cc3ccccc3C2=O)C(=O)Nc4sccn4
FormulaC19 H14 F N3 O3 S
Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
ChEMBLCHEMBL4452106
DrugBank
ZINCZINC000575624026
PDB chain7jxm Chain D Residue 1103 [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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PDB7jxm Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution2.192 Å
Binding residue
(original residue number in PDB)		V726 A743 I744 K745 I759 C775 R776 L777 L788 M790 D855 F856 L858
Binding residue
(residue number reindexed from 1)		V27 A44 I45 K46 I60 C76 R77 L78 L89 M91 D156 F157 L159
Annotation score1
Binding affinityBindingDB: IC50=3.0nM
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:7jxm, PDBe:7jxm, PDBj:7jxm
PDBsum7jxm
PubMed
UniProtP00533|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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