Fluorine in PDB 6awp: X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site

The structure of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site, PDB code: 6awp was solved by J.A.Coleman, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 3.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	129.490, 163.860, 140.950, 90.00, 90.00, 90.00
R / Rfree (%)	24.5 / 26.9

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

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site (pdb code 6awp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site, PDB code: 6awp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site


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 Fluvoxamine at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:0.4 occ:1.00 F20 A:FVX701 0.0 0.4 1.0 C19 A:FVX701 1.4 0.2 1.0 F22 A:FVX701 2.2 0.9 1.0 F21 A:FVX701 2.2 0.5 1.0 C16 A:FVX701 2.4 0.7 1.0 C17 A:FVX701 2.8 0.7 1.0 CA A:SER439 3.2 0.4 1.0 CA A:GLY442 3.3 0.3 1.0 O A:SER438 3.3 0.2 1.0 C15 A:FVX701 3.6 0.6 1.0 O A:SER439 3.6 0.8 1.0 C A:SER439 3.8 0.9 1.0 CB A:SER439 3.9 0.8 1.0 OG A:SER439 3.9 0.4 1.0 C A:GLY442 4.0 0.6 1.0 N A:GLY442 4.0 0.9 1.0 N A:SER439 4.0 0.1 1.0 C A:SER438 4.0 0.0 1.0 C18 A:FVX701 4.1 0.3 1.0 N A:LEU443 4.2 0.1 1.0 C14 A:FVX701 4.7 0.8 1.0 O A:GLY442 4.7 0.3 1.0 C13 A:FVX701 4.9 0.3 1.0

Fluorine binding site 2 out of 3 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site


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 Fluvoxamine at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:0.5 occ:1.00 F21 A:FVX701 0.0 0.5 1.0 C19 A:FVX701 1.4 0.2 1.0 F20 A:FVX701 2.2 0.4 1.0 F22 A:FVX701 2.2 0.9 1.0 C16 A:FVX701 2.4 0.7 1.0 C15 A:FVX701 2.7 0.6 1.0 CA A:GLY442 3.5 0.3 1.0 C17 A:FVX701 3.6 0.7 1.0 C A:GLY442 3.8 0.6 1.0 O A:GLY442 4.0 0.3 1.0 C14 A:FVX701 4.1 0.8 1.0 CG2 A:ILE172 4.2 0.8 1.0 CB A:ALA169 4.4 0.5 1.0 O A:ALA169 4.4 0.5 1.0 CB A:ILE172 4.4 0.2 1.0 CA A:ALA169 4.5 0.8 1.0 N A:LEU443 4.6 0.1 1.0 N A:GLY442 4.7 0.9 1.0 C18 A:FVX701 4.7 0.3 1.0 N A:ALA173 4.8 0.3 1.0 C A:ALA169 4.9 0.3 1.0 CB A:ALA173 4.9 0.3 1.0 C13 A:FVX701 4.9 0.3 1.0 O A:SER438 5.0 0.2 1.0 CD1 A:ILE172 5.0 0.9 1.0

Fluorine binding site 3 out of 3 in the X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of the TS3 Human Serotonin Transporter Complexed with Fluvoxamine at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:0.9 occ:1.00 F22 A:FVX701 0.0 0.9 1.0 C19 A:FVX701 1.4 0.2 1.0 F20 A:FVX701 2.2 0.4 1.0 F21 A:FVX701 2.2 0.5 1.0 C16 A:FVX701 2.4 0.7 1.0 CG2 A:ILE172 3.1 0.8 1.0 C17 A:FVX701 3.1 0.7 1.0 C15 A:FVX701 3.3 0.6 1.0 N A:ALA173 3.7 0.3 1.0 CA A:ALA173 3.9 0.1 1.0 CB A:ILE172 3.9 0.2 1.0 C A:ILE172 4.0 0.8 1.0 CB A:ALA173 4.2 0.3 1.0 CB A:TYR176 4.3 0.6 1.0 C18 A:FVX701 4.4 0.3 1.0 O A:ILE172 4.5 0.9 1.0 C14 A:FVX701 4.5 0.8 1.0 CA A:ILE172 4.6 0.9 1.0 CG A:TYR176 4.6 1.0 1.0 ND2 A:ASN177 4.6 0.8 1.0 O A:ALA169 4.7 0.5 1.0 CD1 A:TYR176 4.8 0.5 1.0 CA A:SER439 4.9 0.4 1.0 C13 A:FVX701 4.9 0.3 1.0

J.A.Coleman, E.Gouaux. Structural Basis For Recognition of Diverse Antidepressants By the Human Serotonin Transporter. Nat. Struct. Mol. Biol. V. 25 170 2018.
ISSN: ESSN 1545-9985
PubMed: 29379174
DOI: 10.1038/S41594-018-0026-8