Structure of PDB 2qxs Chain B Binding Site BS01

Receptor Information

>2qxs Chain B (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYLEEK
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKCKNVVPSYDLLLEMLDAHR

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

2qxs 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	2qxs Coupling of receptor conformation and ligand orientation determine graded activity.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	L346 T347 A350 D351 E353 W383 I424 H524 L525 V533 P535
Binding residue (residue number reindexed from 1)	L33 T34 A37 D38 E40 W70 I111 H202 L203 V211 P213
Annotation score	1
Binding affinity	BindingDB: IC50=1.8nM,EC50=2.4nM,Ki=0.37nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2qxs, PDBe:2qxs, PDBj:2qxs
PDBsum	2qxs
PubMed	20924370
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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