Structure of PDB 4mgc Chain A Binding Site BS02

Receptor Information

>4mgc Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSEYDPTRFSEASMMGLLTNLADRELVH
MINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAP
NLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNS
GVYTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLIL
SHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRL

Ligand information

Ligand ID

27M

InChI

InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

InChIKey

WXNRYSGJLQFHBR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O
CACTVS 3.385	Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O
ACDLabs 12.01	O=C(c1ccc(O)cc1O)c2ccc(O)cc2O

Formula

C13 H10 O5

Name

bis(2,4-dihydroxyphenyl)methanone

PDB chain

4mgc 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	4mgc Structural and functional profiling of environmental ligands for estrogen receptors.
Resolution	2.15 Å
Binding residue (original residue number in PDB)	L349 A350 E353 M388 H524 L525
Binding residue (residue number reindexed from 1)	L43 A44 E47 M82 H213 L214
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.32,Kd=0.48uM

Enzymatic activity

Enzyme Commision number

External links

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

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