Structure of PDB 1yy4 Chain A Binding Site BS02

Receptor Information

>1yy4 Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNA

Ligand information

Ligand ID

4NA

InChI

InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

InChIKey

YHEHVRSGKUYDON-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2ccc3c(c2)ccc(c3Cl)O)O
CACTVS 3.341	Oc1ccc(cc1)c2ccc3c(Cl)c(O)ccc3c2
ACDLabs 10.04	Clc2c(O)ccc1cc(ccc12)c3ccc(O)cc3

Formula

C16 H11 Cl O2

Name

1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

PDB chain

1yy4 Chain A Residue 201 [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	1yy4 ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity
Resolution	2.7 Å
Binding residue (original residue number in PDB)	M295 E305 L339 I373 H475 L476
Binding residue (residue number reindexed from 1)	M33 E43 L77 I111 H203 L204
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.60,IC50=2.52nM BindingDB: IC50=2.52nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1yy4, PDBe:1yy4, PDBj:1yy4
PDBsum	1yy4
PubMed	15943471
UniProt	Q92731\|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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