Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 5-HT2AR in Complex with Cariprazine, PDB code: 7vod:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 5-HT2AR in Complex with Cariprazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1208 b:197.2 occ:1.00 CL1 A:7RU1208 0.0 197.2 1.0 C18 A:7RU1208 1.8 177.8 1.0 C17 A:7RU1208 2.6 204.7 1.0 CL2 A:7RU1208 2.6 220.5 1.0 C19 A:7RU1208 2.9 142.0 1.0 CB A:LEU228 3.4 80.4 1.0 C16 A:7RU1208 4.0 178.1 1.0 C20 A:7RU1208 4.1 121.4 1.0 CD2 A:LEU228 4.2 100.8 1.0 CA A:LEU228 4.4 74.6 1.0 O A:CYS227 4.4 76.3 1.0 CG A:LEU228 4.5 85.7 1.0 C21 A:7RU1208 4.6 136.1 1.0 OD1 A:ASN363 4.8 73.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 5-HT2AR in Complex with Cariprazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 5-HT2AR in Complex with Cariprazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1208 b:220.5 occ:1.00 CL2 A:7RU1208 0.0 220.5 1.0 C17 A:7RU1208 1.8 204.7 1.0 C18 A:7RU1208 2.6 177.8 1.0 CL1 A:7RU1208 2.6 197.2 1.0 C16 A:7RU1208 2.9 178.1 1.0 N4 A:7RU1208 3.4 166.8 1.0 CE1 A:PHE339 3.4 84.0 1.0 CZ A:PHE339 3.5 78.9 1.0 C19 A:7RU1208 3.9 142.0 1.0 C13 A:7RU1208 4.0 144.8 1.0 C21 A:7RU1208 4.1 136.1 1.0 C14 A:7RU1208 4.5 144.0 1.0 C20 A:7RU1208 4.5 121.4 1.0 CB A:LEU362 4.7 76.7 1.0 O A:LEU362 4.7 62.1 1.0 CD1 A:PHE339 4.8 77.9 1.0 CB A:VAL366 4.8 80.3 1.0 CE2 A:PHE339 4.8 76.7 1.0 CG2 A:VAL366 4.9 81.9 1.0 CG1 A:VAL366 5.0 89.2 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