Chlorine in PDB 7voe: Crystal Structure of 5-HT2AR in Complex with Aripiprazole

The structure of Crystal Structure of 5-HT2AR in Complex with Aripiprazole, PDB code: 7voe 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)	48.41 / 2.90
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	50.27, 54.28, 179.55, 90, 90, 90
R / Rfree (%)	22.3 / 24.4

The structure of Crystal Structure of 5-HT2AR in Complex with Aripiprazole 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 Aripiprazole (pdb code 7voe). 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 Aripiprazole, PDB code: 7voe:
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 Aripiprazole


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 Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1709 b:143.6 occ:0.80 CL1 A:9SC1709 0.0 143.6 0.8 C1 A:9SC1709 1.7 156.2 0.8 C2 A:9SC1709 2.7 166.6 0.8 C6 A:9SC1709 2.7 140.6 0.8 CL2 A:9SC1709 3.0 212.4 0.8 OD1 A:ASN363 3.5 77.8 1.0 C3 A:9SC1709 4.0 159.2 0.8 C5 A:9SC1709 4.0 137.2 0.8 C4 A:9SC1709 4.5 145.1 0.8 CG A:ASN363 4.7 72.0 1.0 CB A:LEU228 4.8 64.3 1.0 O A:LEU362 4.9 74.6 1.0

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


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 Aripiprazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1709 b:212.4 occ:0.80 CL2 A:9SC1709 0.0 212.4 0.8 C2 A:9SC1709 1.7 166.6 0.8 CE2 A:PHE339 2.6 64.2 1.0 C1 A:9SC1709 2.7 156.2 0.8 CZ A:PHE339 2.7 59.8 1.0 C3 A:9SC1709 2.7 159.2 0.8 CL1 A:9SC1709 3.0 143.6 0.8 N1 A:9SC1709 3.0 146.4 0.8 C7 A:9SC1709 3.3 121.5 0.8 CG2 A:VAL366 3.4 58.6 1.0 CB A:VAL366 3.8 55.5 1.0 CD2 A:PHE339 3.8 61.5 1.0 CE1 A:PHE339 4.0 57.4 1.0 C6 A:9SC1709 4.0 140.6 0.8 C4 A:9SC1709 4.0 145.1 0.8 C8 A:9SC1709 4.2 115.8 0.8 O A:LEU362 4.4 74.6 1.0 C10 A:9SC1709 4.4 133.2 0.8 CG1 A:VAL366 4.4 59.3 1.0 C5 A:9SC1709 4.5 137.2 0.8 CG A:PHE339 4.8 58.0 1.0 CD1 A:PHE339 4.8 58.7 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