Structure of PDB 3erd Chain B Binding Site BS03

Receptor Information

>3erd Chain B (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRL

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

3erd Chain B Residue 800 [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	3erd The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen.
Resolution	2.03 Å
Binding residue (original residue number in PDB)	M343 E353 M421 H524 L525
Binding residue (residue number reindexed from 1)	M39 E49 M117 H212 L213
Annotation score	1
Binding affinity	BindingDB: Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3erd, PDBe:3erd, PDBj:3erd
PDBsum	3erd
PubMed	9875847
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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