Structure of PDB 4zn7 Chain B Binding Site BS02

Receptor Information

>4zn7 Chain B (length=236) 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
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

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

4zn7 Chain B 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	4zn7 Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution	1.934 Å
Binding residue (original residue number in PDB)	M343 A350 E353 L387 F404 M421 H524 L525
Binding residue (residue number reindexed from 1)	M39 A46 E49 L83 F100 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:4zn7, PDBe:4zn7, PDBj:4zn7
PDBsum	4zn7
PubMed	27107013
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

[Back to BioLiP]