BioLiP

Receptor Information

>7jxk Chain E (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPY
DGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELI
IEFSKMARDPQRYLVIQGDPSPTDSNFYRALMDEEDM

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 E Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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)	F723 A743 I744 K745 L747 T751 I759 M766 R776 L777 L788 M790 D855 F856 L858
Binding residue (residue number reindexed from 1)	F24 A44 I45 K46 L48 T52 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)

[Back to BioLiP]

Structure of PDB 7jxk Chain E Binding Site BS02