Structure of PDB 2jf9 Chain B Binding Site BS02

Receptor Information

>2jf9 Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDSMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDR
NQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTLE
EKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNK
GMEHLYSMK

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

2jf9 Chain B 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	2jf9 Structural Insights Into Corepressor Recognition by Antagonist-Bound Estrogen Receptors.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	M343 L346 A350 D351 E353 W383 M421 G521 L525
Binding residue (residue number reindexed from 1)	M31 L34 A38 D39 E41 W71 M109 G201 L205
Annotation score	1
Binding affinity	BindingDB: IC50=0.790000nM,EC50=10.3nM,Ki=5.7nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2jf9, PDBe:2jf9, PDBj:2jf9
PDBsum	2jf9
PubMed	17283072
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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