Structure of PDB 4mgd Chain B Binding Site BS02

Receptor Information

>4mgd 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]

KNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADR
ELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKL
LFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSII
LLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

27N

InChI

InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChIKey

IUGDILGOLSSKNE-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(c2ccc(cc2)O)C(Cl)(Cl)Cl)O
ACDLabs 12.01	ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2
CACTVS 3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl

Formula

C14 H11 Cl3 O2

Name

4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol

PDB chain

4mgd Chain B Residue 601 [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	4mgd Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	L346 T347 A350 E353 L387 L525
Binding residue (residue number reindexed from 1)	L44 T45 A48 E51 L85 L213
Annotation score	1
Binding affinity	BindingDB: EC50=31nM,IC50=43nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4mgd, PDBe:4mgd, PDBj:4mgd
PDBsum	4mgd
PubMed	25260197
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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