Structure of PDB 3uua Chain B Binding Site BS02

Receptor Information

>3uua Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

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 B 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)	L346 T347 A350 E353 M421 I424 H524 L525
Binding residue (residue number reindexed from 1)	L38 T39 A42 E45 M113 I116 H206 L207
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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