Structure of PDB 1qkn Chain A Binding Site BS01

Receptor Information

>1qkn Chain A (length=228) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TLSPEQLVLTLLEAEPPNVLVSRPSMPFTEASMMMSLTKLADKELVHMIG
WAKKIPGFVELSLLDQVRLLESCWMEVLMVGLMWRSIDHPGKLIFAPDLV
LDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMY
PLASANQEAESSRKLTHLLNAVTDALVWVIAKSGISSQQQSVRLANLLML
LSHVRHISNKGMEHLLSMKDLLLEMLNA

Ligand information

Ligand ID

RAL

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
ACDLabs 10.04	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCCCC4)cc5

Formula

C28 H27 N O4 S

Name

RALOXIFENE

PDB chain

1qkn Chain A Residue 600 [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	1qkn Structure of the Ligand-Binding Domain of Oestrogen Receptor Beta in the Presence of a Partial Agonist and a Full Antagonist
Resolution	2.25 Å
Binding residue (original residue number in PDB)	T254 A257 E260 L261 M291 L298 F311 I328 I331 G427 H430 L431
Binding residue (residue number reindexed from 1)	T38 A41 E44 L45 M75 L82 F95 I112 I115 G211 H214 L215
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.47,IC50=3.4nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1qkn, PDBe:1qkn, PDBj:1qkn
PDBsum	1qkn
PubMed	10469641
UniProt	Q62986\|ESR2_RAT Estrogen receptor beta (Gene Name=Esr2)

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