Magnesium in PDB 7vod: Crystal Structure of 5-HT2AR in Complex with Cariprazine

The structure of Crystal Structure of 5-HT2AR in Complex with Cariprazine, PDB code: 7vod was solved by Z.Chen, L.Fan, H.Wang, J.Yu, D.Lu, J.Qi, F.Nie, Z.Luo, Z.Liu, J.Cheng, S.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.42 / 3.30
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	50.27, 55.04, 180.29, 90, 90, 90
R / Rfree (%)	21.8 / 23.9

The structure of Crystal Structure of 5-HT2AR in Complex with Cariprazine also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of 5-HT2AR in Complex with Cariprazine (pdb code 7vod). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of 5-HT2AR in Complex with Cariprazine, PDB code: 7vod:

Magnesium binding site 1 out of 1 in the Crystal Structure of 5-HT2AR in Complex with Cariprazine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of 5-HT2AR in Complex with Cariprazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1201 b:11.7 occ:0.50 OE2 A:GLU1008 2.0 62.3 1.0 OD2 A:ASP1012 2.2 80.9 1.0 OD1 A:ASP1012 2.2 68.3 1.0 CG A:ASP1012 2.5 72.4 1.0 CD A:GLU1008 3.1 79.5 1.0 CB A:GLU1008 3.9 79.2 1.0 OE1 A:GLU1008 3.9 79.2 1.0 CG A:GLU1008 4.0 84.0 1.0 CB A:ASP1012 4.0 65.3 1.0 O A:GLU1008 4.7 101.7 1.0 CA A:GLU1008 4.8 78.9 1.0 C A:GLU1008 4.8 81.9 1.0 CA A:ASP1012 5.0 61.5 1.0

Z.Chen, L.Fan, H.Wang, J.Yu, D.Lu, J.Qi, F.Nie, Z.Luo, Z.Liu, J.Cheng, S.Wang. Structure-Based Design of A Novel Third-Generation Antipsychotic Drug Lead with Potential Antidepressant Properties. Nat.Neurosci. 2021.
ISSN: ISSN 1097-6256
PubMed: 34887590
DOI: 10.1038/S41593-021-00971-W