Structure of PDB 2j7y Chain A Binding Site BS02

Receptor Information

>2j7y Chain A (length=226) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TLSPEQLVLTLLEAEPPNVLVSFTEASMMMSLTKLADKELVHMIGWAKKI
PGFVELSLLDQVRLLESCWMEVLMVGLMWRSIDHPGKLIFAPDLVLDRDE
GKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLAES
SRKLTHLLNAVTDALVWVIAKSGISSQQQSVRLANLLMLLSHVRHISNKG
MEHLLSMKCKNVVPVYDLLLEMLNAH

Ligand information

Ligand ID

E3O

InChI

InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1

InChIKey

PROQIPRRNZUXQM-PNVOZDDCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@H]2O)O)O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O

Formula

C18 H24 O3

Name

(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL

PDB chain

2j7y Chain A Residue 1454 [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	2j7y Structure of Agonist-Bound Estrogen Receptor Beta Lbd in Complex with Lxxll Motif from Ncoa5
Resolution	1.8 Å
Binding residue (original residue number in PDB)	E260 L294 G427 H430 L431
Binding residue (residue number reindexed from 1)	E39 L73 G200 H203 L204
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2j7y, PDBe:2j7y, PDBj:2j7y
PDBsum	2j7y
PubMed
UniProt	Q62986\|ESR2_RAT Estrogen receptor beta (Gene Name=Esr2)

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