Structure of PDB 7xwr Chain A Binding Site BS02

Receptor Information

>7xwr Chain A (length=219) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSPEQLVLTLLEAEPPHVLISREASMMMSLTKLADKELVHMISWAKKIPG
FVELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGK
SVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSDSSRKLAHL
LNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNM
KSKNVVPVYDLLLEMLNAH

Ligand information

Ligand ID

I2B

InChI

InChI=1S/C15H12ClNO2/c16-15-8-13(19)5-6-14(15)11(9-17)7-10-1-3-12(18)4-2-10/h1-6,8,11,18-19H,7H2/t11-/m1/s1

InChIKey

PQFVBUHUFFSLPG-LLVKDONJSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O
CACTVS 3.385	Oc1ccc(C[C@H](C#N)c2ccc(O)cc2Cl)cc1
CACTVS 3.385	Oc1ccc(C[CH](C#N)c2ccc(O)cc2Cl)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@H](C#N)c2ccc(cc2Cl)O)O

Formula

C15 H12 Cl N O2

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

7xwr 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	7xwr 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	2.164 Å
Binding residue (original residue number in PDB)	L298 T299 E305 L339 F356 H475 L476
Binding residue (residue number reindexed from 1)	L30 T31 E37 L71 F88 H196 L197
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

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

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