Fluorine in PDB 6a93: Crystal Structure of 5-HT2AR in Complex with Risperidone

The structure of Crystal Structure of 5-HT2AR in Complex with Risperidone, PDB code: 6a93 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)	46.24 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	277.720, 42.150, 91.940, 90.00, 92.55, 90.00
R / Rfree (%)	24.4 / 27.5

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

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of 5-HT2AR in Complex with Risperidone (pdb code 6a93). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of 5-HT2AR in Complex with Risperidone, PDB code: 6a93:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of 5-HT2AR in Complex with Risperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 5-HT2AR in Complex with Risperidone within 5.0Å range: probe atom residue distance (Å) B Occ A:F3001 b:47.2 occ:1.00 F20 A:8NU3001 0.0 47.2 1.0 C19 A:8NU3001 1.3 48.2 1.0 C18 A:8NU3001 2.4 48.8 1.0 C21 A:8NU3001 2.4 49.2 1.0 CB A:ILE163 3.1 36.1 1.0 CD1 A:ILE163 3.1 36.4 1.0 CZ A:PHE332 3.2 39.9 1.0 CG2 A:ILE163 3.3 37.2 1.0 CE2 A:PHE332 3.3 43.2 1.0 CD1 A:PHE243 3.5 42.6 1.0 CG1 A:ILE163 3.6 34.7 1.0 C17 A:8NU3001 3.6 47.4 1.0 C15 A:8NU3001 3.7 45.6 1.0 O A:SER242 3.7 51.6 1.0 O A:SER159 3.9 60.0 1.0 CE1 A:PHE243 4.1 42.2 1.0 C16 A:8NU3001 4.2 45.8 1.0 CA A:ILE163 4.4 34.4 1.0 CE1 A:PHE332 4.5 43.9 1.0 CG A:PHE243 4.5 43.4 1.0 CA A:PHE243 4.6 60.0 1.0 C A:SER159 4.6 57.4 1.0 N A:ILE163 4.6 49.6 1.0 CD2 A:PHE332 4.7 43.5 1.0 CB A:PHE243 4.7 43.8 1.0 C A:SER242 4.7 41.5 1.0 CD1 A:TRP336 4.9 54.2 1.0 O14 A:8NU3001 5.0 44.5 1.0 CZ A:PHE340 5.0 50.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of 5-HT2AR in Complex with Risperidone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 5-HT2AR in Complex with Risperidone within 5.0Å range: probe atom residue distance (Å) B Occ B:F3001 b:83.5 occ:1.00 F20 B:8NU3001 0.0 83.5 1.0 C19 B:8NU3001 1.3 75.0 1.0 C18 B:8NU3001 2.4 63.3 1.0 C21 B:8NU3001 2.4 77.5 1.0 CZ B:PHE332 3.1 71.2 1.0 CB B:ILE163 3.1 78.4 1.0 CG2 B:ILE163 3.2 89.8 1.0 O B:SER159 3.4 85.0 1.0 CD1 B:ILE163 3.5 79.1 1.0 C17 B:8NU3001 3.7 62.9 1.0 C15 B:8NU3001 3.7 81.5 1.0 CE2 B:PHE332 3.7 79.7 1.0 CD1 B:PHE243 3.8 78.3 1.0 O B:SER242 3.8 86.4 1.0 CG1 B:ILE163 3.9 79.0 1.0 C B:SER159 4.0 80.9 1.0 CE1 B:PHE332 4.1 67.5 1.0 C16 B:8NU3001 4.2 77.1 1.0 CA B:ILE163 4.4 78.3 1.0 CE1 B:PHE243 4.4 84.5 1.0 N B:ILE163 4.5 80.6 1.0 CB B:SER159 4.5 83.1 1.0 N B:THR160 4.6 79.2 1.0 CA B:THR160 4.7 78.8 1.0 CA B:SER159 4.8 75.7 1.0 CG B:PHE243 4.8 79.3 1.0 CA B:PHE243 4.9 91.1 1.0 C B:SER242 4.9 85.7 1.0 CB B:PHE243 4.9 85.8 1.0 O14 B:8NU3001 5.0 86.9 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