Fluorine in PDB 6bqh: Crystal Structure of 5-HT2C in Complex with Ritanserin

The structure of Crystal Structure of 5-HT2C in Complex with Ritanserin, PDB code: 6bqh was solved by Y.Peng, J.D.Mccorvy, K.Harpsoe, K.Lansu, S.Yuan, P.Popov, L.Qu, M.Pu, T.Che, L.F.Nikolajse, X.P.Huang, Y.Wu, L.Shen, W.E.Bjorn-Yoshimoto, K.Ding, D.Wacker, G.W.Han, J.Cheng, V.Katritch, A.A.Jensen, M.A.Hanson, S.Zhao, D.E.Gloriam, B.L.Roth, R.C.Stevens, Z.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.53 / 2.70
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	88.310, 97.050, 150.230, 90.00, 90.00, 90.00
R / Rfree (%)	25.3 / 27.5

The binding sites of Fluorine atom in the Crystal Structure of 5-HT2C in Complex with Ritanserin (pdb code 6bqh). 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-HT2C in Complex with Ritanserin, PDB code: 6bqh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of 5-HT2C in Complex with Ritanserin


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-HT2C in Complex with Ritanserin within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:91.4 occ:1.00 F25 A:E2J1201 0.0 91.4 1.0 C22 A:E2J1201 1.4 93.9 1.0 C23 A:E2J1201 2.4 85.6 1.0 C21 A:E2J1201 2.4 93.6 1.0 C A:GLY218 2.9 0.1 1.0 N A:SER219 3.0 0.3 1.0 CA A:GLY218 3.1 82.4 1.0 O A:GLY218 3.4 0.1 1.0 C24 A:E2J1201 3.6 81.9 1.0 C20 A:E2J1201 3.6 83.9 1.0 O A:VAL215 3.7 0.9 1.0 CA A:SER219 3.7 0.1 1.0 O A:PHE214 3.7 0.1 1.0 OG A:SER219 4.0 0.5 1.0 N A:GLY218 4.1 94.5 1.0 C19 A:E2J1201 4.1 80.8 1.0 CA A:VAL215 4.2 0.0 1.0 C A:VAL215 4.3 0.1 1.0 CB A:SER219 4.4 0.9 1.0 CE1 A:PHE214 4.5 98.9 1.0 CD1 A:PHE214 4.5 0.8 1.0 C A:PHE214 4.6 0.0 1.0 CB A:ALA222 4.7 84.5 1.0 N A:VAL215 4.9 0.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of 5-HT2C in Complex with Ritanserin


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-HT2C in Complex with Ritanserin within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:94.8 occ:1.00 F32 A:E2J1201 0.0 94.8 1.0 C29 A:E2J1201 1.4 99.2 1.0 C28 A:E2J1201 2.4 98.0 1.0 C30 A:E2J1201 2.4 99.4 1.0 CZ A:PHE320 3.1 0.9 1.0 CG2 A:ILE142 3.3 93.5 1.0 O A:SER138 3.3 95.2 1.0 CB A:ILE142 3.4 88.2 1.0 CD1 A:PHE223 3.4 89.0 1.0 C27 A:E2J1201 3.6 0.3 1.0 C31 A:E2J1201 3.6 97.8 1.0 CE1 A:PHE223 3.7 81.7 1.0 CE2 A:PHE320 3.8 0.8 1.0 C26 A:E2J1201 4.1 0.6 1.0 C A:SER138 4.1 78.8 1.0 CE1 A:PHE320 4.2 0.3 1.0 N A:ILE142 4.3 93.7 1.0 CG1 A:ILE142 4.4 85.3 1.0 CA A:ILE142 4.4 91.9 1.0 NE1 A:TRP324 4.5 74.2 1.0 CD1 A:TRP324 4.6 64.4 1.0 CG A:PHE223 4.6 88.8 1.0 O A:ALA222 4.7 0.2 1.0 CE2 A:TRP324 4.7 75.4 1.0 CB A:SER138 4.8 91.1 1.0 N A:THR139 4.8 83.2 1.0 CA A:THR139 4.9 91.3 1.0 CA A:SER138 4.9 77.8 1.0 CG A:TRP324 4.9 68.9 1.0 CD1 A:ILE142 5.0 79.9 1.0

Y.Peng, J.D.Mccorvy, K.Harpsoe, K.Lansu, S.Yuan, P.Popov, L.Qu, M.Pu, T.Che, L.F.Nikolajsen, X.P.Huang, Y.Wu, L.Shen, W.E.Bjorn-Yoshimoto, K.Ding, D.Wacker, G.W.Han, J.Cheng, V.Katritch, A.A.Jensen, M.A.Hanson, S.Zhao, D.E.Gloriam, B.L.Roth, R.C.Stevens, Z.J.Liu. 5-HT2C Receptor Structures Reveal the Structural Basis of Gpcr Polypharmacology. Cell V. 172 719 2018.
ISSN: ISSN 1097-4172
PubMed: 29398112
DOI: 10.1016/J.CELL.2018.01.001