Structure of PDB 2qa8 Chain A Binding Site BS02

Receptor Information

>2qa8 Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLALSLTADQMVSALLDAEPPILYSEFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYT
FEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR

Ligand information

Ligand ID

GEN

InChI

InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

InChIKey

TZBJGXHYKVUXJN-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04	O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

Formula

C15 H10 O5

Name

GENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL

PDB chain

2qa8 Chain A Residue 600 [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	2qa8 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses
Resolution	1.85 Å
Binding residue (original residue number in PDB)	M343 L346 A350 E353 L387 M421 H524 L525
Binding residue (residue number reindexed from 1)	M33 L36 A40 E43 L77 M111 H206 L207
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.00,IC50=0.99uM BindingDB: IC50=395nM,EC50=240nM,Ki=370nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2qa8, PDBe:2qa8, PDBj:2qa8
PDBsum	2qa8
PubMed	18344977
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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