Structure of PDB 1zaf Chain B Binding Site BS02

Receptor Information

>1zaf Chain B (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSAMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVL

Ligand information

Ligand ID

789

InChI

InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

InChIKey

DHPCBFMFERFZLR-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
ACDLabs 10.04	BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O

Formula

C15 H9 Br O3

Name

3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

PDB chain

1zaf Chain B Residue 202 [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	1zaf Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones
Resolution	2.2 Å
Binding residue (original residue number in PDB)	E305 M336 L339 F356 I373 H475 L476
Binding residue (residue number reindexed from 1)	E43 M74 L77 F94 I111 H203 L204
Annotation score	1
Binding affinity	MOAD: ic50=20nM BindingDB: IC50=20nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1zaf, PDBe:1zaf, PDBj:1zaf
PDBsum	1zaf
PubMed	15876535
UniProt	Q92731\|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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