Chlorine in PDB 6awq: Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site

The structure of Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site, PDB code: 6awq 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)	19.99 / 4.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	130.550, 165.900, 142.660, 90.00, 90.00, 90.00
R / Rfree (%)	26.9 / 31.6

The structure of Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site (pdb code 6awq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site, PDB code: 6awq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:0.3 occ:1.00 CL19 A:SRE701 0.0 0.3 1.0 C16 A:SRE701 1.8 0.8 1.0 C17 A:SRE701 2.8 0.2 1.0 C15 A:SRE701 2.8 0.1 1.0 CL20 A:SRE701 3.2 0.6 1.0 CA A:GLY442 3.4 0.4 1.0 O A:GLY442 3.5 0.7 1.0 CB A:ALA169 3.6 0.1 1.0 C A:GLY442 3.8 0.7 1.0 CA A:ALA169 3.9 0.1 1.0 C18 A:SRE701 4.1 0.0 1.0 C14 A:SRE701 4.1 1.0 1.0 CD1 A:ILE172 4.3 0.8 1.0 C13 A:SRE701 4.6 0.9 1.0 CB A:ILE172 4.7 0.5 1.0 O A:ALA169 4.7 0.4 1.0 CG2 A:ILE172 4.8 0.9 1.0 N A:GLY442 4.8 0.2 1.0 C A:ALA169 4.8 0.3 1.0 N A:ALA169 4.9 0.2 1.0 CD1 A:PHE341 4.9 0.8 1.0

Chlorine binding site 2 out of 3 in the Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:0.6 occ:1.00 CL20 A:SRE701 0.0 0.6 1.0 C15 A:SRE701 1.8 0.1 1.0 C14 A:SRE701 2.7 1.0 1.0 C16 A:SRE701 2.8 0.8 1.0 CL19 A:SRE701 3.2 0.3 1.0 CA A:GLY442 3.5 0.4 1.0 CG2 A:ILE172 3.9 0.9 1.0 C13 A:SRE701 4.0 0.9 1.0 C17 A:SRE701 4.0 0.2 1.0 C A:GLY442 4.1 0.7 1.0 CA A:SER439 4.1 0.9 1.0 O A:SER438 4.3 0.3 1.0 OG A:SER439 4.5 0.3 1.0 N A:GLY442 4.5 0.2 1.0 CB A:ILE172 4.5 0.5 1.0 C18 A:SRE701 4.6 0.0 1.0 O A:SER439 4.6 0.6 1.0 N A:LEU443 4.6 0.9 1.0 O A:GLY442 4.6 0.7 1.0 CB A:SER439 4.6 0.8 1.0 N A:ALA173 4.6 0.7 1.0 CB A:ALA173 4.8 0.8 1.0 CA A:ALA173 4.8 0.1 1.0 C A:SER439 4.9 0.5 1.0 O A:ALA169 4.9 0.4 1.0 N A:SER439 5.0 0.9 1.0 C A:SER438 5.0 0.7 1.0

Chlorine binding site 3 out of 3 in the Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Anomalous Chloride Signal Reveals the Position of Sertraline Complexed with the Serotonin Transporter at the Central Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:0.9 occ:1.00 OH A:TYR121 1.9 0.5 1.0 CZ A:TYR121 3.0 0.7 1.0 OG A:SER372 3.4 0.6 1.0 OG A:SER336 3.4 0.8 1.0 CE1 A:TYR121 3.5 0.5 1.0 CB A:SER336 3.7 0.3 1.0 ND2 A:ASN101 3.7 1.0 1.0 CB A:SER372 3.9 0.4 1.0 CD1 A:PHE105 3.9 0.6 1.0 NE2 A:GLN332 4.0 0.6 1.0 CG A:PHE105 4.1 0.5 1.0 CE2 A:TYR121 4.2 0.1 1.0 CD1 A:ILE333 4.3 0.3 1.0 CB A:PHE105 4.3 0.0 1.0 CG A:GLN332 4.4 0.2 1.0 CE1 A:PHE105 4.5 0.8 1.0 ND2 A:ASN368 4.6 0.8 1.0 CG A:ASN101 4.6 0.5 1.0 CD A:GLN332 4.8 0.9 1.0 O A:GLN332 4.8 0.6 1.0 CD1 A:TYR121 4.8 0.8 1.0 CD2 A:PHE105 5.0 0.9 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