Sodium in PDB 4mm4: Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine

The structure of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine, PDB code: 4mm4 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)	37.31 / 2.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.424, 92.085, 84.772, 90.00, 94.78, 90.00
R / Rfree (%)	21.9 / 24.1

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

Fluorine	(F)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Sodium atom in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine (pdb code 4mm4). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 4 binding sites of Sodium where determined in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine, PDB code: 4mm4:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:Na601 b:44.3 occ:1.00 O A:ALA351 2.0 36.3 1.0 N A:SER355 2.3 35.1 1.0 OG A:SER355 2.3 38.8 1.0 O A:GLY20 2.3 37.8 1.0 OG1 A:THR354 2.5 27.4 1.0 O A:VAL23 2.7 39.9 1.0 CB A:SER355 2.9 31.7 1.0 CA A:SER355 3.0 30.6 1.0 C A:THR354 3.0 36.4 1.0 C A:ALA351 3.2 34.7 1.0 CB A:THR354 3.5 26.6 1.0 C A:GLY20 3.5 40.0 1.0 CA A:THR354 3.5 33.6 1.0 N A:THR354 3.7 34.4 1.0 C A:VAL23 3.8 41.9 1.0 O A:THR354 3.8 35.3 1.0 O A:TYR21 3.9 43.5 1.0 O A:GLY352 4.1 36.1 1.0 CA A:ALA351 4.1 35.1 1.0 N A:GLY352 4.1 33.4 1.0 C A:GLY352 4.2 32.1 1.0 CB A:ASP24 4.2 41.7 1.0 CA A:TYR21 4.2 35.0 1.0 CA A:GLY352 4.2 33.4 1.0 C A:TYR21 4.3 38.7 1.0 N A:TYR21 4.3 41.9 1.0 CA A:ASP24 4.4 44.7 1.0 C A:SER355 4.4 31.6 1.0 O A:PHE350 4.5 29.2 1.0 CA A:GLY20 4.5 36.7 1.0 N A:ASP24 4.5 43.8 1.0 C A:LEU353 4.7 33.6 1.0 N A:LEU353 4.7 31.1 1.0 CG2 A:THR354 4.8 30.6 1.0 N A:SER356 4.9 28.5 1.0 CA A:VAL23 4.9 43.0 1.0 N A:VAL23 4.9 41.3 1.0 CB A:ALA351 5.0 31.3 1.0 OH A:TYR108 5.0 42.1 1.0

Sodium binding site 2 out of 4 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ A:Na602 b:52.4 occ:1.00 O A:HOH701 2.4 43.9 1.0 OD1 A:ASN27 2.5 47.2 1.0 O A:SER254 2.6 38.8 1.0 O A:ALA22 2.6 34.7 1.0 OD1 A:ASN286 3.2 43.0 1.0 OD1 A:ASP24 3.3 48.6 1.0 C A:SER254 3.4 40.7 1.0 CA A:SER254 3.4 44.8 1.0 CG A:ASN27 3.5 45.0 1.0 CAI A:8PR603 3.7 40.6 1.0 C A:ALA22 3.7 35.5 1.0 OG A:SER254 4.0 55.0 1.0 ND2 A:ASN27 4.0 47.5 1.0 CG A:ASN286 4.1 45.6 1.0 CB A:SER254 4.1 47.2 1.0 ND2 A:ASN286 4.2 49.3 1.0 N A:ASP24 4.4 43.8 1.0 CA A:VAL23 4.4 43.0 1.0 N A:ASN27 4.4 40.3 1.0 NAN A:8PR603 4.5 43.2 1.0 N A:VAL23 4.5 41.3 1.0 O A:PHE253 4.5 48.5 1.0 CAJ A:8PR603 4.5 42.0 1.0 CG A:ASP24 4.5 47.0 1.0 N A:SER254 4.6 53.1 1.0 CA A:ALA22 4.7 36.7 1.0 CB A:ASN27 4.7 41.0 1.0 N A:LEU255 4.7 39.0 1.0 CA A:ASN27 4.8 39.7 1.0 C A:VAL23 4.9 41.9 1.0 C A:PHE253 4.9 51.7 1.0 C A:GLY26 5.0 41.5 1.0

Sodium binding site 3 out of 4 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ B:Na601 b:43.6 occ:1.00 O B:ALA351 2.0 41.1 1.0 OG B:SER355 2.3 43.2 1.0 N B:SER355 2.3 39.5 1.0 O B:GLY20 2.4 42.4 1.0 OG1 B:THR354 2.5 35.8 1.0 O B:VAL23 2.6 47.1 1.0 CB B:SER355 2.8 41.0 1.0 CA B:SER355 2.9 38.2 1.0 C B:THR354 3.0 38.7 1.0 C B:ALA351 3.2 41.6 1.0 CB B:THR354 3.5 37.0 1.0 CA B:THR354 3.6 37.6 1.0 C B:GLY20 3.6 44.7 1.0 N B:THR354 3.7 38.7 1.0 C B:VAL23 3.8 48.0 1.0 O B:TYR21 3.8 39.8 1.0 O B:THR354 3.9 40.4 1.0 CA B:ALA351 4.1 40.6 1.0 N B:GLY352 4.1 39.0 1.0 O B:GLY352 4.1 44.0 1.0 C B:GLY352 4.2 35.8 1.0 CA B:GLY352 4.2 36.4 1.0 CB B:ASP24 4.2 45.2 1.0 CA B:TYR21 4.2 38.3 1.0 C B:TYR21 4.3 39.5 1.0 N B:TYR21 4.4 42.4 1.0 CA B:ASP24 4.4 48.4 1.0 C B:SER355 4.4 40.1 1.0 N B:ASP24 4.5 47.9 1.0 O B:PHE350 4.6 36.5 1.0 CA B:GLY20 4.6 45.8 1.0 C B:LEU353 4.7 37.2 1.0 N B:LEU353 4.8 34.0 1.0 CG2 B:THR354 4.8 36.6 1.0 N B:SER356 4.8 33.4 1.0 CA B:VAL23 4.9 46.7 1.0 N B:VAL23 4.9 41.3 1.0 CB B:ALA351 4.9 36.2 1.0

Sodium binding site 4 out of 4 in the Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of Leubat (DELTA13 Mutant) in Complex with Paroxetine within 5.0Å range: probe atom residue distance (Å) B Occ B:Na602 b:54.5 occ:1.00 OD1 B:ASN27 2.5 51.4 1.0 O B:SER254 2.6 46.0 1.0 O B:ALA22 2.7 43.4 1.0 OD1 B:ASN286 3.2 53.2 1.0 CA B:SER254 3.3 48.1 1.0 C B:SER254 3.3 44.5 1.0 OD1 B:ASP24 3.4 54.9 1.0 CG B:ASN27 3.5 52.6 1.0 CAI B:8PR603 3.6 49.9 1.0 C B:ALA22 3.7 40.8 1.0 CB B:SER254 3.9 52.9 1.0 OG B:SER254 3.9 64.7 1.0 ND2 B:ASN27 4.0 54.7 1.0 CG B:ASN286 4.1 53.1 1.0 ND2 B:ASN286 4.2 51.1 1.0 CA B:VAL23 4.4 46.7 1.0 NAN B:8PR603 4.4 50.0 1.0 CL B:CL604 4.4 76.2 1.0 N B:ASP24 4.4 47.9 1.0 N B:ASN27 4.4 49.0 1.0 O B:PHE253 4.5 53.7 1.0 N B:SER254 4.5 56.3 1.0 CAJ B:8PR603 4.5 56.0 1.0 N B:VAL23 4.5 41.3 1.0 CG B:ASP24 4.6 54.0 1.0 N B:LEU255 4.6 41.7 1.0 CA B:ALA22 4.7 43.8 1.0 CB B:ASN27 4.7 49.4 1.0 CA B:ASN27 4.8 50.8 1.0 C B:PHE253 4.9 56.7 1.0 C B:VAL23 4.9 48.0 1.0 C B:GLY26 5.0 49.4 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