Structure of PDB 7xvz Chain A Binding Site BS02

Receptor Information

>7xvz Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSPEQLVLTLLEAEPPHVLISEASMMMSLTKLADKELVHMISWAKKIPGF
VELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKS
VEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSDSSRKLAHLL
NAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK
SKNVVPVYDLLLEMLNAH

Ligand information

Ligand ID

I1D

InChI

InChI=1S/C15H12ClNO2/c16-15-8-14(19)6-3-11(15)7-12(9-17)10-1-4-13(18)5-2-10/h1-6,8,12,18-19H,7H2/t12-/m0/s1

InChIKey

NDFNTIQEFMPFJY-LBPRGKRZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385	Oc1ccc(cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H](Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385	Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N

Formula

C15 H12 Cl N O2

Name

(2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile

ChEMBL

DrugBank

ZINC

PDB chain

7xvz Chain A Residue 601 [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	7xvz 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	2.08 Å
Binding residue (original residue number in PDB)	M295 L298 T299 E305 L339 F356 H475 L476
Binding residue (residue number reindexed from 1)	M26 L29 T30 E36 L70 F87 H195 L196
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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