Structure of PDB 2jf9 Chain A Binding Site BS03

Receptor Information

>2jf9 Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSM

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 A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2jf9 Structural Insights Into Corepressor Recognition by Antagonist-Bound Estrogen Receptors.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	M343 T347 A350 D351 E353 W383 F404 M421 L525
Binding residue (residue number reindexed from 1)	M39 T43 A46 D47 E49 W79 F100 M117 L212
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)

[Back to BioLiP]