Structure of PDB 7jhd Chain A Binding Site BS02

Receptor Information

>7jhd Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALSLTADQMVSALLDAEPPILYSEFSEASMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTDH
IHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEH
LYSMKCKNVVPLSDLLLEMLDAHR

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 A 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)	A350 E353 L384 M388 L391 F404 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	A38 E41 L72 M76 L79 F92 M109 I112 H200 L201
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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