Structure of PDB 1yye Chain A Binding Site BS02

Receptor Information

>1yye Chain A (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
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVL

Ligand information

Ligand ID

196

InChI

InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

InChIKey

NSSOSHDCWCMNDM-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O
CACTVS 3.341	Oc1ccc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2C#N)c3ccc(c(c3)F)O)O

Formula

C17 H10 F N O2

Name

3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

PDB chain

1yye Chain A Residue 531 [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	1yye ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity
Resolution	2.03 Å
Binding residue (original residue number in PDB)	M295 L298 T299 E305 L339 M340 F356 I376 H475 L476
Binding residue (residue number reindexed from 1)	M33 L36 T37 E43 L77 M78 F94 I114 H203 L204
Annotation score	1
Binding affinity	MOAD: ic50=2.7nM PDBbind-CN: -logKd/Ki=8.57,IC50=2.7nM BindingDB: IC50=2.7nM

Enzymatic activity

Enzyme Commision number

External links

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

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