Structure of PDB 1s9p Chain A Binding Site BS01

Receptor Information

>1s9p Chain A (length=215) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGW
AKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIM
DEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHI
EDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAV
QHFYNIKLEGKVPMH

Ligand information

Ligand ID

DES

InChI

InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

InChIKey

RGLYKWWBQGJZGM-ISLYRVAYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
CACTVS 3.341	CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0	CCC(=C(CC)c1ccc(cc1)O)c2ccc(cc2)O
OpenEye OEToolkits 1.5.0	CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
CACTVS 3.341	CC\C(c1ccc(O)cc1)=C(CC)/c2ccc(O)cc2

Formula

C18 H20 O2

Name

DIETHYLSTILBESTROL

PDB chain

1s9p Chain A Residue 459 [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	1s9p Structural Basis for the Deactivation of the Estrogen-related Receptor {gamma} by Diethylstilbestrol or 4-Hydroxytamoxifen and Determinants of Selectivity.
Resolution	2.13 Å
Binding residue (original residue number in PDB)	L268 A272 E275 L309 V313 Y326 H434 F435 I438
Binding residue (residue number reindexed from 1)	L36 A40 E43 L77 V81 Y94 H202 F203 I206
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1s9p, PDBe:1s9p, PDBj:1s9p
PDBsum	1s9p
PubMed	15161930
UniProt	P62509\|ERR3_MOUSE Estrogen-related receptor gamma (Gene Name=Esrrg)

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