Structure of PDB 5tmo Chain A Binding Site BS02

Receptor Information

>5tmo Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7M1

InChI

InChI=1S/C24H18O5S/c25-19-10-6-17(7-11-19)23-15-14-22(16-24(23)18-8-12-20(26)13-9-18)30(27,28)29-21-4-2-1-3-5-21/h1-16,25-26H

InChIKey

OBWTWQODGLXVRA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)OS(=O)(=O)c2ccc(c(c2)c3ccc(cc3)O)c4ccc(cc4)O
ACDLabs 12.01	Oc1ccc(cc1)c3cc(S(=O)(=O)Oc2ccccc2)ccc3c4ccc(cc4)O
CACTVS 3.385	Oc1ccc(cc1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccccc4

Formula

C24 H18 O5 S

Name

phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate

PDB chain

5tmo 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	5tmo Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.172 Å
Binding residue (original residue number in PDB)	M343 L346 T347 A350 E353 L387 V418 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	M40 L43 T44 A47 E50 L84 V115 M118 I121 H211 L212
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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