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Receptor Information

>7jxp Chain B (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELRE
ATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLL
DYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQ
HVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWS
YGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRK
CWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYR
ALMDEEDM

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

7jxp Chain B Residue 1103 [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	7jxp Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Resolution	2.16 Å
Binding residue (original residue number in PDB)	A743 I744 K745 E749 I759 M766 R776 L777 L788 M790 D855 F856 L858 L861 L862 E865
Binding residue (residue number reindexed from 1)	A44 I45 K46 E50 I60 M67 R77 L78 L89 M91 D156 F157 L159 L162 L163 E166
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:7jxp, PDBe:7jxp, PDBj:7jxp
PDBsum	7jxp
PubMed
UniProt	P00533\|EGFR_HUMAN Epidermal growth factor receptor (Gene Name=EGFR)

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Structure of PDB 7jxp Chain B Binding Site BS03