Structure of PDB 5tlx Chain B Binding Site BS04

Receptor Information

>5tlx Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQ
LLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

7G5

InChI

InChI=1S/C16H14O4S/c17-13-5-1-11(2-6-13)15-9-21(19,20)10-16(15)12-3-7-14(18)8-4-12/h1-8,17-18H,9-10H2

InChIKey

WTIPNJGTHSVJRN-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1C2=C(CS(=O)(=O)C2)c3ccc(cc3)O)O
CACTVS 3.385	Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(O)cc3
ACDLabs 12.01	c1cc(O)ccc1C=2CS(CC=2c3ccc(cc3)O)(=O)=O

Formula

C16 H14 O4 S

Name

3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione

PDB chain

5tlx Chain B Residue 603 [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	5tlx Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Resolution	2.103 Å
Binding residue (original residue number in PDB)	A350 E353 L387 M421 L525 L540
Binding residue (residue number reindexed from 1)	A46 E49 L83 M117 L219 L234
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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