Structure of PDB 4mgb Chain A Binding Site BS02

Receptor Information

>4mgb Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLL
LILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

XDH

InChI

InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

InChIKey

KYPYTERUKNKOLP-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
ACDLabs 12.01	Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(Cl)c2)(C)C
CACTVS 3.370	CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2

Formula

C15 H12 Cl4 O2

Name

4,4'-propane-2,2-diylbis(2,6-dichlorophenol)

PDB chain

4mgb Chain A 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	4mgb Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	L346 L349 A350 L387 M388 F404 I424 F425 G521 H524
Binding residue (residue number reindexed from 1)	L42 L45 A46 L83 M84 F100 I118 F119 G213 H216
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.44,Kd=3.67uM

Enzymatic activity

Enzyme Commision number

External links

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

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