Structure of PDB 3uua Chain A Binding Site BS02

Receptor Information

>3uua Chain A (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

0CZ

InChI

InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

InChIKey

ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F
ACDLabs 12.01	FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F)F)C(F)(F)F)O

Formula

C15 H10 F6 O2

Name

4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol;
BISPHENOL AF

PDB chain

3uua Chain A Residue 1 [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	3uua Structural and mechanistic insights into bisphenols action provide guidelines for risk assessment and discovery of bisphenol A substitutes.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	M343 L346 T347 E353 L387 F404
Binding residue (residue number reindexed from 1)	M39 L42 T43 E49 L83 F100
Annotation score	1
Binding affinity	BindingDB: EC50=20nM,IC50=40nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3uua, PDBe:3uua, PDBj:3uua
PDBsum	3uua
PubMed	22927406
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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