Chlorine in PDB 6a94: Crystal Structure of 5-HT2AR in Complex with Zotepine

The structure of Crystal Structure of 5-HT2AR in Complex with Zotepine, PDB code: 6a94 was solved by T.K.Kimura, H.Asada, A.Inoue, F.M.N.Kadji, D.Im, C.Mori, T.Arakawa, K.Hirata, Y.Nomura, N.Nomura, J.Aoki, S.Iwata, T.Shimamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.82 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	279.180, 42.220, 91.710, 90.00, 92.16, 90.00
R / Rfree (%)	23.6 / 26.9

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

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of 5-HT2AR in Complex with Zotepine (pdb code 6a94). 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 Zotepine, PDB code: 6a94:
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 Zotepine


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 Zotepine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:61.4 occ:1.00 CL1 A:ZOT3001 0.0 61.4 1.0 C1 A:ZOT3001 1.7 42.0 1.0 C2 A:ZOT3001 2.7 42.2 1.0 C14 A:ZOT3001 2.7 41.7 1.0 ND2 A:ASN343 3.4 63.5 1.0 CD1 A:LEU229 3.5 69.5 1.0 CG1 A:VAL235 3.6 44.3 1.0 CA A:VAL235 3.8 44.9 1.0 CG2 A:VAL235 3.8 47.9 1.0 CB A:VAL235 3.9 45.5 1.0 C3 A:ZOT3001 4.0 54.5 1.0 C13 A:ZOT3001 4.0 49.3 1.0 CG A:ASN343 4.1 63.0 1.0 O A:VAL235 4.2 65.0 1.0 OG A:SER239 4.2 48.5 1.0 C12 A:ZOT3001 4.5 56.3 1.0 C A:VAL235 4.5 50.2 1.0 OD1 A:ASN343 4.5 66.5 1.0 CB A:LEU229 4.7 72.2 1.0 CZ A:PHE339 4.7 44.1 1.0 CG A:LEU229 4.7 66.6 1.0 O1 A:ZOT3001 4.8 63.3 1.0 N A:VAL235 4.9 52.2 1.0 CE2 A:PHE339 4.9 41.9 1.0 CB A:ASN343 4.9 64.0 1.0 C4 A:ZOT3001 4.9 61.6 1.0

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


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 Zotepine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3001 b:0.1 occ:1.00 CL1 B:ZOT3001 0.0 0.1 1.0 C1 B:ZOT3001 1.7 99.0 1.0 C2 B:ZOT3001 2.7 92.8 1.0 C14 B:ZOT3001 2.7 95.5 1.0 CD1 B:LEU229 3.4 91.8 1.0 CA B:VAL235 3.6 87.0 1.0 CG2 B:VAL235 3.8 85.9 1.0 CG1 B:VAL235 3.9 86.2 1.0 CB B:VAL235 4.0 86.3 1.0 C3 B:ZOT3001 4.0 93.4 1.0 C13 B:ZOT3001 4.0 93.3 1.0 O B:VAL235 4.1 97.0 1.0 ND2 B:ASN343 4.3 96.8 1.0 C B:VAL235 4.3 98.7 1.0 N B:VAL235 4.5 86.2 1.0 C12 B:ZOT3001 4.5 92.1 1.0 CB B:LEU229 4.5 95.8 1.0 CG B:LEU229 4.6 89.8 1.0 O B:PHE234 4.6 0.3 1.0 OG B:SER239 4.6 87.3 1.0 O1 B:ZOT3001 4.8 0.1 1.0 C B:PHE234 4.9 97.7 1.0 CG B:ASN343 4.9 0.5 1.0 C4 B:ZOT3001 4.9 95.2 1.0

K.T.Kimura, H.Asada, A.Inoue, F.M.N.Kadji, D.Im, C.Mori, T.Arakawa, K.Hirata, Y.Nomura, N.Nomura, J.Aoki, S.Iwata, T.Shimamura. Structures of the 5-HT2ARECEPTOR in Complex with the Antipsychotics Risperidone and Zotepine. Nat.Struct.Mol.Biol. V. 26 121 2019.
ISSN: ESSN 1545-9985
PubMed: 30723326
DOI: 10.1038/S41594-018-0180-Z