Structure of PDB 7jhd Chain B Binding Site BS02

Receptor Information

>7jhd Chain B (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEYDSEASMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTK
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKCKPLSDLLLEMLDAHR

Ligand information

Ligand ID

V9J

InChI

InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H

InChIKey

UDBMVVLTKJMPCJ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F
CACTVS 3.385	Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
ACDLabs 12.01	c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F

Formula

C20 H13 F O3 S

Name

3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol

PDB chain

7jhd Chain B Residue 601 [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	7jhd Rapid Induction of the Unfolded Protein Response and Apoptosis by Estrogen Mimic TTC-352 for the Treatment of Endocrine-Resistant Breast Cancer.
Resolution	2.402 Å
Binding residue (original residue number in PDB)	L346 A350 E353 L384 M388 L391 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	L35 A39 E42 L73 M77 L80 M110 I113 H202 L203
Annotation score	1
Binding affinity	BindingDB: EC50=0.800000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7jhd, PDBe:7jhd, PDBj:7jhd
PDBsum	7jhd
PubMed	33177154
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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