Structure of PDB 7xvy Chain B Binding Site BS02

Receptor Information

>7xvy Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKSVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSDSS
RKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGM
EHLLNMKSKNVVPVYDLLLEMLNA

Ligand information

Ligand ID

I0K

InChI

InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1

InChIKey

GHZHWDWADLAOIQ-CYBMUJFWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C#N)c2ccc(cc2)O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@H](C#N)c2ccc(cc2)O)O
CACTVS 3.385	Oc1ccc(C[CH](C#N)c2ccc(O)cc2)cc1
CACTVS 3.385	Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1

Formula

C15 H13 N O2

Name

(2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile

PDB chain

7xvy Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	7xvy Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives.
Resolution	1.544 Å
Binding residue (original residue number in PDB)	M295 E305 L339 F356 H475 L476
Binding residue (residue number reindexed from 1)	M33 E43 L77 F94 H202 L203
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7xvy, PDBe:7xvy, PDBj:7xvy
PDBsum	7xvy
PubMed	35810932
UniProt	Q92731\|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

[Back to BioLiP]