Structure of PDB 5tm2 Chain A Binding Site BS02

Receptor Information

>5tm2 Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEFSEASMMGLLTNLADRELVHMINWA
KRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLD
RNQGKCMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTKDHI
HRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHL
YSMKCPLSDLLLEMLDA

Ligand information

Ligand ID

7EO

InChI

InChI=1S/C16H10Cl2O3S/c17-13-7-9(19)1-3-11(13)15-5-6-16(22(15)21)12-4-2-10(20)8-14(12)18/h1-8,19-20H

InChIKey

YOPQDLAJQVMTRC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O
ACDLabs 12.01	Oc1cc(Cl)c(cc1)C2=CC=C(S2=O)c3c(Cl)cc(O)cc3
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)O

Formula

C16 H10 Cl2 O3 S

Name

2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one

PDB chain

5tm2 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	5tm2 Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.603 Å
Binding residue (original residue number in PDB)	M343 E353 L387 M421
Binding residue (residue number reindexed from 1)	M32 E42 L76 M107
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5tm2, PDBe:5tm2, PDBj:5tm2
PDBsum	5tm2
PubMed	28042045
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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