Sodium in PDB 5i71: X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site

The structure of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site, PDB code: 5i71 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)	53.33 / 3.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	129.720, 163.740, 140.560, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 27.6

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

Fluorine

(F)

1 atom

The binding sites of Sodium atom in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site (pdb code 5i71). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site, PDB code: 5i71:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Na707 b:0.6 occ:1.00 OD1 A:ASN101 2.2 0.0 1.0 OG A:SER336 2.4 0.5 1.0 O A:ALA96 2.4 0.3 1.0 O A:SER336 2.4 0.4 1.0 OD1 A:ASN368 2.7 0.3 1.0 CA A:SER336 3.0 0.6 1.0 C A:SER336 3.1 0.7 1.0 CB A:SER336 3.2 0.6 1.0 CG A:ASN101 3.3 0.5 1.0 C A:ALA96 3.4 0.7 1.0 C22 A:68P701 3.4 0.6 1.0 CG A:ASN368 3.5 0.8 1.0 ND2 A:ASN368 3.7 0.6 1.0 ND2 A:ASN101 3.9 0.5 1.0 CA A:ALA96 4.2 0.8 1.0 OD1 A:ASP98 4.2 0.1 1.0 N A:LEU337 4.4 0.2 1.0 N A:VAL97 4.4 0.2 1.0 N A:SER336 4.4 1.0 1.0 O A:PHE335 4.4 0.1 1.0 CA A:VAL97 4.4 0.8 1.0 CB A:ALA96 4.5 0.9 1.0 CG A:ASP98 4.6 0.2 1.0 CB A:ASN101 4.6 0.7 1.0 N03 A:68P701 4.7 0.8 1.0 OD2 A:ASP98 4.7 0.9 1.0 N A:ASP98 4.7 0.8 1.0 C A:PHE335 4.8 97.5 1.0 CB A:ASN368 4.9 0.1 1.0

Sodium binding site 2 out of 2 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with S-Citalopram at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Na708 b:0.8 occ:1.00 O A:LEU434 2.3 0.1 1.0 O A:HOH901 2.3 1.0 1.0 OD1 A:ASP437 2.4 0.8 1.0 O A:VAL97 2.4 0.1 1.0 OG A:SER438 2.5 0.0 1.0 O A:GLY94 2.5 0.8 1.0 CG A:ASP437 2.8 0.7 1.0 N A:SER438 2.8 0.9 1.0 CB A:SER438 3.2 0.3 1.0 C A:LEU434 3.3 0.7 1.0 CB A:ASP437 3.4 0.7 1.0 CA A:SER438 3.5 0.2 1.0 OD2 A:ASP437 3.5 0.8 1.0 C A:VAL97 3.6 0.3 1.0 C A:ASP437 3.6 0.2 1.0 C A:GLY94 3.7 0.3 1.0 N A:ASP437 3.7 0.1 1.0 CA A:ASP437 3.8 0.9 1.0 O A:THR433 4.1 0.8 1.0 CA A:LEU434 4.1 0.0 1.0 CA A:ASP98 4.2 0.9 1.0 C A:GLY435 4.3 0.0 1.0 N A:GLY435 4.3 0.9 1.0 O A:GLY435 4.3 0.4 1.0 N A:ASP98 4.4 0.8 1.0 CA A:GLY435 4.4 0.4 1.0 CA A:GLY94 4.5 0.1 1.0 N A:TYR95 4.6 0.3 1.0 CA A:TYR95 4.6 0.0 1.0 CB A:ASP98 4.6 0.5 1.0 O A:TYR95 4.6 1.0 1.0 O A:ASP437 4.6 0.4 1.0 C A:LEU436 4.7 0.6 1.0 N A:LEU436 4.7 0.9 1.0 CA A:VAL97 4.7 0.8 1.0 C A:TYR95 4.8 0.8 1.0 C A:SER438 4.9 1.0 1.0 N A:VAL97 4.9 0.2 1.0 C A:THR433 4.9 0.6 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