Iodine in PDB 7e2e: Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide

The structure of Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide, PDB code: 7e2e was solved by S.Ito, T.Shinozuka, T.Kimura, M.Izumi, K.Wakabayashi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.70
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	71.326, 71.326, 97.653, 90, 90, 90
R / Rfree (%)	25 / 30.5

The binding sites of Iodine atom in the Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide (pdb code 7e2e). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide, PDB code: 7e2e:

Iodine binding site 1 out of 1 in the Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Estrogen-Related Receptor Alpha (Erralpha) Ligand-Binding Domain (Lbd) in Complex with An Agonist DS45500853 and A Pgc-1ALPHA Peptide within 5.0Å range: probe atom residue distance (Å) B Occ P:I301 b:63.8 occ:1.00 N P:ALA207 3.5 73.6 1.0 CE A:MET354 3.7 61.6 1.0 CA P:PRO206 4.0 78.0 1.0 CD2 P:LEU211 4.1 51.3 1.0 CB P:PRO206 4.2 78.8 1.0 C P:PRO206 4.3 76.0 1.0 CB P:ALA207 4.3 67.9 1.0 CA P:ALA207 4.5 71.6 1.0

T.Shinozuka, S.Ito, T.Kimura, M.Izumi, K.Wakabayashi. Discovery of A Novel Class of Err Alpha Agonists. Acs Med.Chem.Lett. V. 12 817 2021.
ISSN: ISSN 1948-5875
PubMed: 34055231
DOI: 10.1021/ACSMEDCHEMLETT.1C00100