Fluorine in PDB 4mm9: Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Fluvoxamine

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Fluvoxamine, PDB code: 4mm9 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)	45.25 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.810, 88.070, 81.500, 90.00, 94.76, 90.00
R / Rfree (%)	23 / 27.2

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Fluvoxamine 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 Fluvoxamine (pdb code 4mm9). 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 Fluvoxamine, PDB code: 4mm9:
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 Fluvoxamine


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 Fluvoxamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:42.2 occ:1.00 F20 A:FVX603 0.0 42.2 1.0 C19 A:FVX603 1.3 29.8 1.0 F22 A:FVX603 2.2 27.3 1.0 F21 A:FVX603 2.2 28.2 1.0 C16 A:FVX603 2.3 23.7 1.0 C17 A:FVX603 3.0 22.5 1.0 O A:SER355 3.1 20.6 1.0 CA A:GLY359 3.1 20.3 1.0 CA A:SER356 3.2 23.3 1.0 N A:GLY359 3.4 30.5 1.0 C15 A:FVX603 3.4 25.7 1.0 O A:SER356 3.5 34.9 1.0 C A:SER356 3.7 21.3 1.0 C A:SER355 3.8 25.8 1.0 C A:GLY359 3.9 24.8 1.0 N A:SER356 3.9 26.2 1.0 N A:MET360 3.9 18.0 1.0 CB A:SER356 4.2 21.2 1.0 C18 A:FVX603 4.3 29.0 1.0 C14 A:FVX603 4.6 33.7 1.0 CD2 A:TYR108 4.6 19.8 1.0 C A:ALA358 4.7 26.1 1.0 O A:GLY359 4.8 34.9 1.0 CB A:ALA105 4.8 22.5 1.0 N A:ILE357 4.9 17.7 1.0 C13 A:FVX603 5.0 33.6 1.0

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


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 Fluvoxamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:28.2 occ:1.00 F21 A:FVX603 0.0 28.2 1.0 C19 A:FVX603 1.3 29.8 1.0 F20 A:FVX603 2.2 42.2 1.0 F22 A:FVX603 2.2 27.3 1.0 C16 A:FVX603 2.3 23.7 1.0 C15 A:FVX603 2.7 25.7 1.0 O A:PRO101 3.1 25.9 1.0 CA A:GLY359 3.5 20.3 1.0 C17 A:FVX603 3.6 22.5 1.0 CB A:ALA105 3.8 22.5 1.0 N A:ALA105 3.8 17.7 1.0 C A:GLY359 3.8 24.8 1.0 C A:PRO101 3.9 19.5 1.0 CB A:PRO101 4.0 23.9 1.0 CA A:PRO101 4.0 27.0 1.0 C14 A:FVX603 4.1 33.7 1.0 CA A:ALA105 4.1 18.0 1.0 CB A:VAL104 4.3 18.3 1.0 N A:MET360 4.3 18.0 1.0 O A:GLY359 4.3 34.9 1.0 CG1 A:VAL104 4.3 20.5 1.0 N A:GLY359 4.5 30.5 1.0 C A:VAL104 4.6 22.8 1.0 C18 A:FVX603 4.8 29.0 1.0 C13 A:FVX603 4.9 33.6 1.0

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


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 Fluvoxamine within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:27.3 occ:1.00 F22 A:FVX603 0.0 27.3 1.0 C19 A:FVX603 1.4 29.8 1.0 F20 A:FVX603 2.2 42.2 1.0 F21 A:FVX603 2.2 28.2 1.0 C16 A:FVX603 2.4 23.7 1.0 C17 A:FVX603 2.9 22.5 1.0 CB A:TYR108 3.3 24.1 1.0 CA A:ALA105 3.3 18.0 1.0 C15 A:FVX603 3.5 25.7 1.0 N A:ALA105 3.5 17.7 1.0 CG A:TYR108 3.6 24.6 1.0 CD2 A:TYR108 3.6 19.8 1.0 CB A:ALA105 3.7 22.5 1.0 CG1 A:VAL104 3.8 20.5 1.0 C A:VAL104 4.0 22.8 1.0 C18 A:FVX603 4.2 29.0 1.0 O A:VAL104 4.3 17.6 1.0 CB A:VAL104 4.4 18.3 1.0 CA A:SER356 4.4 23.3 1.0 O A:PRO101 4.4 25.9 1.0 CD1 A:TYR108 4.5 21.1 1.0 CE2 A:TYR108 4.5 24.2 1.0 C14 A:FVX603 4.6 33.7 1.0 C A:ALA105 4.7 21.7 1.0 CB A:SER356 4.7 21.2 1.0 CA A:TYR108 4.7 21.5 1.0 CA A:VAL104 4.9 20.0 1.0 C13 A:FVX603 4.9 33.6 1.0 O A:SER356 4.9 34.9 1.0 CG2 A:VAL109 5.0 12.5 1.0 CA A:GLY359 5.0 20.3 1.0 N A:VAL109 5.0 15.7 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