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Receptor Information

>7jxk Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKP
YDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFREL
IIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM

Ligand ID

JBJ

InChI

InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1

InChIKey

VHQVOTINPRYDAO-AREMUKBSSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6
ACDLabs 12.01	C(C(N4C(c1c(ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(c5)F)O)(Nc6nccs6)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)[C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC6
CACTVS 3.385	Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6

Formula

C29 H26 F N5 O3 S

Name

(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide

ChEMBL

DrugBank

ZINC

PDB chain

7jxk Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7jxk Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution	3.1 Å
Binding residue (original residue number in PDB)	V726 A743 I744 K745 I759 M766 R776 L777 L788 M790 D855 F856 L858
Binding residue (residue number reindexed from 1)	V27 A44 I45 K46 I60 M67 R77 L78 L89 M91 D156 F157 L159
Annotation score	1
Binding affinity	BindingDB: IC50=>1000nM

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:7jxk, PDBe:7jxk, PDBj:7jxk
PDBsum	7jxk
PubMed
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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Structure of PDB 7jxk Chain A Binding Site BS02