Structure of PDB 5tly Chain B Binding Site BS02

Receptor Information

>5tly Chain B (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLL
ILSHIRHMSNKGMEHLYSMKCKNLSDLLLEMLDAHR

Ligand information

Ligand ID

7ER

InChI

InChI=1S/C16H10F2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H

InChIKey

NSLCRKQKPFUSRU-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(cc1O)F)C2=CS(=O)(=O)C=C2c3ccc(cc3F)O
CACTVS 3.385	Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3F
ACDLabs 12.01	Fc1cc(O)ccc1C2=CS(=O)(=O)C=C2c3c(cc(O)cc3)F

Formula

C16 H10 F2 O4 S

Name

3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione

PDB chain

5tly 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	5tly Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.143 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 L387 L525
Binding residue (residue number reindexed from 1)	L42 T43 A46 E49 L83 L216
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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