Fluorine in PDB 5i73: X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites

The structure of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites, PDB code: 5i73 was solved by J.A.Coleman, E.M.Green, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.18 / 3.24
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	129.850, 163.210, 140.470, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 27.5

The structure of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Fluorine atom in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites (pdb code 5i73). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites, PDB code: 5i73:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:0.8 occ:1.00 F01 A:68P701 0.0 0.8 1.0 C21 A:68P701 1.3 0.1 1.0 C19 A:68P701 2.5 0.5 1.0 C20 A:68P701 2.5 0.7 1.0 CB A:ALA173 3.5 0.2 1.0 CD2 A:LEU443 3.6 0.1 1.0 C15 A:68P701 3.9 0.8 1.0 C16 A:68P701 3.9 0.8 1.0 O A:ALA169 3.9 0.2 1.0 N A:ALA173 4.1 1.0 1.0 C A:GLY442 4.1 0.3 1.0 CA A:ALA173 4.1 0.8 1.0 CG A:LEU443 4.1 0.3 1.0 N A:LEU443 4.2 0.9 1.0 O A:GLY442 4.2 0.0 1.0 CB A:ALA169 4.3 0.3 1.0 CG2 A:ILE172 4.4 0.6 1.0 C10 A:68P701 4.4 0.2 1.0 CA A:GLY442 4.5 0.5 1.0 C A:ALA169 4.5 99.3 1.0 CA A:ALA169 4.5 99.3 1.0 CA A:LEU443 4.6 0.3 1.0 CB A:ILE172 4.7 0.5 1.0 C A:ILE172 4.9 0.9 1.0 CB A:LEU443 5.0 0.5 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central and Allosteric Sites within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:0.0 occ:1.00 F01 A:68P705 0.0 0.0 1.0 C21 A:68P705 1.3 0.6 1.0 C19 A:68P705 2.5 0.1 1.0 C20 A:68P705 2.5 0.3 1.0 CB A:PHE556 3.0 0.1 1.0 CD1 A:LEU502 3.1 0.9 1.0 CG A:PHE556 3.4 99.9 1.0 O A:ILE552 3.8 0.7 1.0 C15 A:68P705 3.9 0.2 1.0 C16 A:68P705 3.9 0.7 1.0 CD1 A:PHE556 3.9 0.4 1.0 CD2 A:PHE556 3.9 92.2 1.0 CG2 A:ILE552 3.9 81.6 1.0 C A:ILE552 4.3 0.9 1.0 C10 A:68P705 4.4 0.2 1.0 CA A:PHE556 4.5 78.4 1.0 CA A:PRO499 4.5 0.2 1.0 CG A:LEU502 4.6 88.5 1.0 CA A:ILE553 4.6 0.7 1.0 N A:PRO499 4.7 0.1 1.0 O A:GLY498 4.7 0.4 1.0 N A:ILE553 4.7 0.4 1.0 CB A:PRO499 4.7 0.2 1.0 CE1 A:PHE556 4.8 88.2 1.0 CE2 A:PHE556 4.8 89.1 1.0 C A:GLY498 4.8 0.7 1.0 N A:PHE556 4.8 79.1 1.0 CD1 A:ILE553 4.8 0.9 1.0 CB A:LEU502 4.9 83.8 1.0

J.A.Coleman, E.M.Green, E.Gouaux. X-Ray Structures and Mechanism of the Human Serotonin Transporter. Nature V. 532 334 2016.
ISSN: ESSN 1476-4687
PubMed: 27049939
DOI: 10.1038/NATURE17629