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Receptor Information

>7jxk Chain C (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREA
TSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLD
YVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQH
VKITDFGLAKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPY
DGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELI
IEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDM

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 C 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)	A743 I744 K745 E758 I759 E762 M766 C775 R776 L777 L788 M790 D855 F856 L858
Binding residue (residue number reindexed from 1)	A43 I44 K45 E58 I59 E62 M66 C75 R76 L77 L88 M90 D155 F156 L158
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 C Binding Site BS02