Bromine in PDB 5i75: X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site

The structure of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site, PDB code: 5i75 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)	82.29 / 3.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	129.600, 163.410, 140.470, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 28.6

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

Fluorine	(F)	1 atom
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site (pdb code 5i75). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site, PDB code: 5i75:

Bromine binding site 1 out of 1 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site and Br-Citalopram at the Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Br705 b:0.8 occ:1.00 BR A:69D705 0.0 0.8 1.0 C21 A:69D705 1.9 0.4 1.0 C20 A:69D705 2.9 0.8 1.0 C19 A:69D705 2.9 0.9 1.0 CB A:PHE556 3.4 0.1 1.0 CD1 A:LEU502 3.4 0.8 1.0 CG A:PHE556 3.5 0.2 1.0 CD2 A:PHE556 3.7 0.2 1.0 CA A:PRO499 3.7 0.8 1.0 N A:PRO499 4.0 0.4 1.0 CB A:PRO499 4.0 0.5 1.0 C16 A:69D705 4.2 0.1 1.0 CD1 A:ILE553 4.2 0.2 1.0 C15 A:69D705 4.2 0.5 1.0 CD1 A:PHE556 4.2 0.2 1.0 C A:GLY498 4.4 0.9 1.0 O A:ILE552 4.5 85.4 1.0 CD A:PRO499 4.5 0.1 1.0 CE2 A:PHE556 4.5 0.1 1.0 CB A:LEU502 4.5 96.3 1.0 CG A:LEU502 4.5 0.7 1.0 O A:GLY498 4.6 1.0 1.0 CA A:ILE553 4.6 0.4 1.0 CG2 A:ILE552 4.7 97.7 1.0 C10 A:69D705 4.7 0.3 1.0 CG A:PRO499 4.9 0.5 1.0 CA A:PHE556 4.9 87.2 1.0 C A:ILE552 4.9 0.6 1.0 CE1 A:PHE556 4.9 0.3 1.0 CG1 A:ILE553 4.9 0.9 1.0 C A:PRO499 4.9 0.0 1.0 N A:ILE553 5.0 0.9 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