Structure of PDB 2fsz Chain A Binding Site BS02

Receptor Information

>2fsz Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWA
KKIPGFVELSLFDQVRLLESSWMEVLMMGLMWRSIDHPGKLIFAPDLVLD
RDEGKSVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMSRK
LAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEH
LLNMNVVPVYDLLLEMLNAHVLR

Ligand information

Ligand ID

OHT

InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

InChIKey

TXUZVZSFRXZGTL-QPLCGJKRSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
OpenEye OEToolkits 1.5.0	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
OpenEye OEToolkits 1.5.0	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3
ACDLabs 10.04	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
CACTVS 3.341	CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3

Formula

C26 H29 N O2

Name

4-HYDROXYTAMOXIFEN

PDB chain

2fsz Chain A Residue 103 [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	2fsz A second binding site for hydroxytamoxifen within the coactivator-binding groove of estrogen receptor beta
Resolution	2.2 Å
Binding residue (original residue number in PDB)	L306 I310 K314 V328 L331 E332 W335
Binding residue (residue number reindexed from 1)	L43 I47 K51 V65 L68 E69 W72
Annotation score	1
Binding affinity	BindingDB: IC50=20nM,Ki=0.16nM,EC50=32nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2fsz, PDBe:2fsz, PDBj:2fsz
PDBsum	2fsz
PubMed	16782818
UniProt	Q92731\|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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