Structure of PDB 2jfa Chain A Binding Site BS02

Receptor Information

>2jfa Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMK

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

2jfa 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	2jfa Structural Insights Into Corepressor Recognition by Antagonist-Bound Estrogen Receptors.
Resolution	2.55 Å
Binding residue (original residue number in PDB)	L346 T347 A350 D351 E353 L354 W383 L387 F404 M421 I424 H524
Binding residue (residue number reindexed from 1)	L38 T39 A42 D43 E45 L46 W75 L79 F96 M113 I116 H216
Annotation score	1
Binding affinity	BindingDB: IC50=1.8nM,EC50=2.4nM,Ki=0.37nM

Enzymatic activity

Enzyme Commision number

External links

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

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