Structure of PDB 1x7r Chain A Binding Site BS02

Receptor Information

>1x7r Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LALSLTADQMVSALLDAEPPILYSESEASMMGLLTNLADRELVHMINWAK
RVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPVKLLFAPNLLLDR
NQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFL
SSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILS
HIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAH

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

1x7r Chain A Residue 201 [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	1x7r Understanding the Selectivity of Genistein for Human Estrogen Receptor-Beta Using X-Ray Crystallography and Computational Methods
Resolution	2.0 Å
Binding residue (original residue number in PDB)	M343 L346 E353 L387 I424 H524 L525
Binding residue (residue number reindexed from 1)	M31 L34 E41 L75 I112 H212 L213
Annotation score	1
Binding affinity	MOAD: ic50=360nM PDBbind-CN: -logKd/Ki=8.05,IC50=9nM BindingDB: IC50=395nM,EC50=240nM,Ki=370nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1x7r, PDBe:1x7r, PDBj:1x7r
PDBsum	1x7r
PubMed	15576033
UniProt	P03372\|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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