Fluorine in PDB 4mm8: Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine, PDB code: 4mm8 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)	38.55 / 3.31
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	85.613, 87.812, 80.770, 90.00, 94.50, 90.00
R / Rfree (%)	21.4 / 25

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

Sodium

(Na)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine (pdb code 4mm8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine, PDB code: 4mm8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:22.4 occ:1.00 F14 A:RFX603 0.0 22.4 1.0 C12 A:RFX603 1.3 29.5 1.0 F13 A:RFX603 2.2 42.8 1.0 F15 A:RFX603 2.2 27.4 1.0 C9 A:RFX603 2.3 29.9 1.0 C8 A:RFX603 2.7 30.6 1.0 CA A:GLY359 2.9 25.1 1.0 C A:GLY359 3.3 29.4 1.0 C10 A:RFX603 3.5 30.1 1.0 N A:GLY359 3.6 27.5 1.0 O A:PRO101 3.7 24.4 1.0 N A:MET360 3.8 28.2 1.0 O A:GLY359 3.8 34.8 1.0 C7 A:RFX603 4.1 34.0 1.0 O A:SER356 4.1 23.6 1.0 O A:SER355 4.2 28.1 1.0 CB A:PRO101 4.2 14.7 1.0 CA A:PRO101 4.4 21.2 1.0 C A:PRO101 4.5 25.5 1.0 CB A:ALA105 4.5 20.2 1.0 C11 A:RFX603 4.6 33.6 1.0 CA A:SER356 4.7 21.4 1.0 N A:ALA105 4.7 19.7 1.0 CG A:MET360 4.8 22.0 1.0 C A:SER356 4.8 22.1 1.0 CA A:ALA105 4.9 18.8 1.0 C6 A:RFX603 4.9 33.6 1.0 CA A:MET360 4.9 25.4 1.0 C A:ALA358 4.9 32.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:27.4 occ:1.00 F15 A:RFX603 0.0 27.4 1.0 C12 A:RFX603 1.3 29.5 1.0 F13 A:RFX603 2.2 42.8 1.0 F14 A:RFX603 2.2 22.4 1.0 C9 A:RFX603 2.3 29.9 1.0 C10 A:RFX603 2.6 30.1 1.0 CA A:SER356 3.3 21.4 1.0 C8 A:RFX603 3.6 30.6 1.0 O A:SER356 3.7 23.6 1.0 O A:SER355 3.8 28.1 1.0 CD2 A:TYR108 3.8 29.6 1.0 CB A:SER356 3.9 20.2 1.0 C A:SER356 4.0 22.1 1.0 C11 A:RFX603 4.0 33.6 1.0 N A:SER356 4.0 24.4 1.0 C A:SER355 4.2 27.6 1.0 CG A:TYR108 4.2 29.9 1.0 CB A:TYR108 4.3 24.8 1.0 CA A:ALA105 4.3 18.8 1.0 CB A:ALA105 4.4 20.2 1.0 CE2 A:TYR108 4.5 30.4 1.0 CA A:GLY359 4.6 25.1 1.0 N A:ALA105 4.6 19.7 1.0 C7 A:RFX603 4.7 34.0 1.0 N A:GLY359 4.7 27.5 1.0 C6 A:RFX603 4.8 33.6 1.0 CG A:MET360 4.9 22.0 1.0 CG1 A:VAL104 4.9 35.8 1.0 CG2 A:VAL109 4.9 12.7 1.0 N A:MET360 5.0 28.2 1.0 O A:PRO101 5.0 24.4 1.0 C A:GLY359 5.0 29.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with (R)- Fluoxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:42.8 occ:1.00 F13 A:RFX603 0.0 42.8 1.0 C12 A:RFX603 1.3 29.5 1.0 F15 A:RFX603 2.2 27.4 1.0 F14 A:RFX603 2.2 22.4 1.0 C9 A:RFX603 2.3 29.9 1.0 N A:ALA105 2.9 19.7 1.0 C10 A:RFX603 3.1 30.1 1.0 C8 A:RFX603 3.2 30.6 1.0 CA A:ALA105 3.2 18.8 1.0 O A:PRO101 3.3 24.4 1.0 C A:VAL104 3.3 23.2 1.0 CB A:VAL104 3.4 26.9 1.0 CG1 A:VAL104 3.4 35.8 1.0 CB A:ALA105 3.5 20.2 1.0 CA A:VAL104 3.9 23.2 1.0 O A:VAL104 3.9 23.4 1.0 CB A:TYR108 4.2 24.8 1.0 C A:PRO101 4.2 25.5 1.0 C11 A:RFX603 4.4 33.6 1.0 C7 A:RFX603 4.4 34.0 1.0 CA A:PRO101 4.5 21.2 1.0 N A:VAL104 4.6 25.6 1.0 CG2 A:VAL104 4.7 27.8 1.0 C A:ALA105 4.7 19.9 1.0 CG A:TYR108 4.7 29.9 1.0 C6 A:RFX603 4.9 33.6 1.0 CD2 A:TYR108 4.9 29.6 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