Chlorine in PDB 4mm5: Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline, PDB code: 4mm5 was solved by H.Wang, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.57 / 3.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.076, 87.927, 81.960, 90.00, 95.53, 90.00
R / Rfree (%)	21.3 / 26.4

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline (pdb code 4mm5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline, PDB code: 4mm5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:48.4 occ:1.00 CL19 A:SRE603 0.0 48.4 1.0 C16 A:SRE603 1.7 32.7 1.0 C15 A:SRE603 2.6 32.7 1.0 C17 A:SRE603 2.6 31.2 1.0 CL20 A:SRE603 3.0 40.9 1.0 O A:PRO101 3.0 26.3 1.0 CA A:GLY359 3.3 32.3 1.0 CA A:PRO101 3.4 27.5 1.0 CB A:PRO101 3.4 23.5 1.0 C A:PRO101 3.6 26.4 1.0 O A:GLY359 3.8 40.1 1.0 C A:GLY359 3.8 36.0 1.0 C14 A:SRE603 3.9 25.2 1.0 C18 A:SRE603 3.9 33.9 1.0 CB A:VAL104 4.1 17.0 1.0 N A:ALA105 4.4 18.5 1.0 CG2 A:VAL261 4.5 32.4 1.0 C13 A:SRE603 4.5 27.4 1.0 N A:GLY359 4.5 30.9 1.0 CG1 A:VAL104 4.6 21.1 1.0 CB A:ALA105 4.7 20.9 1.0 CG2 A:VAL104 4.8 19.4 1.0 N A:PRO101 4.8 31.1 1.0 CD1 A:PHE259 4.8 33.7 1.0 N A:MET360 4.8 29.3 1.0 CG A:PRO101 4.9 28.2 1.0 CA A:ALA105 4.9 19.9 1.0 C A:VAL104 4.9 19.3 1.0 N A:LEU102 4.9 27.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Sertraline within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:40.9 occ:1.00 CL20 A:SRE603 0.0 40.9 1.0 C15 A:SRE603 1.7 32.7 1.0 C16 A:SRE603 2.7 32.7 1.0 C14 A:SRE603 2.7 25.2 1.0 CL19 A:SRE603 3.0 48.4 1.0 CA A:ALA105 3.8 19.9 1.0 CA A:GLY359 3.8 32.3 1.0 C17 A:SRE603 3.9 31.2 1.0 CB A:TYR108 4.0 21.9 1.0 CA A:SER356 4.0 22.4 1.0 CB A:ALA105 4.0 20.9 1.0 C13 A:SRE603 4.0 27.4 1.0 N A:ALA105 4.0 18.5 1.0 O A:SER355 4.2 25.4 1.0 CG A:TYR108 4.3 28.4 1.0 CD2 A:TYR108 4.4 24.9 1.0 CB A:SER356 4.4 19.5 1.0 C18 A:SRE603 4.5 33.9 1.0 C A:GLY359 4.5 36.0 1.0 O A:SER356 4.5 28.9 1.0 C A:VAL104 4.5 19.3 1.0 N A:GLY359 4.5 30.9 1.0 O A:PRO101 4.6 26.3 1.0 C A:SER356 4.7 25.0 1.0 O A:VAL104 4.7 18.9 1.0 CG1 A:VAL104 4.8 21.1 1.0 N A:MET360 4.8 29.3 1.0 N A:SER356 4.8 23.2 1.0 C A:SER355 4.9 25.0 1.0 CB A:VAL104 4.9 17.0 1.0

H.Wang, A.Goehring, K.H.Wang, A.Penmatsa, R.Ressler, E.Gouaux. Structural Basis For Action By Diverse Antidepressants on Biogenic Amine Transporters. Nature V. 503 141 2013.
ISSN: ISSN 0028-0836
PubMed: 24121440
DOI: 10.1038/NATURE12648