Fluorine in PDB 8plw: Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33.

All present enzymatic activity of Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33.:
1.6.4.5;

The structure of Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33., PDB code: 8plw was solved by L.Ribeiro, B.O.Montoya, J.T.Moreira-Filho, S.Bowyer, A.Verma, B.J.Neves, R.J.Owens, C.H.Andrade, F.P.Silva-Jr, N.Furnham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.16 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.24, 103.44, 134.4, 90, 91.96, 90
R / Rfree (%)	22.3 / 25

The binding sites of Fluorine atom in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33. (pdb code 8plw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33., PDB code: 8plw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33. within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:42.9 occ:1.00 F A:Q4L602 0.0 42.9 1.0 C9 A:Q4L602 1.3 40.5 1.0 C10 A:Q4L602 2.3 37.3 1.0 C8 A:Q4L602 2.4 39.8 1.0 ND2 A:ASN225 2.8 23.7 1.0 CG A:ASN225 3.4 26.9 1.0 OD1 A:ASN225 3.5 27.8 1.0 CB A:LYS241 3.6 43.8 1.0 C11 A:Q4L602 3.6 39.9 1.0 C7 A:Q4L602 3.6 42.6 1.0 O A:HOH1039 3.8 21.8 1.0 C6 A:Q4L602 4.1 42.8 1.0 O A:ASN225 4.1 28.4 1.0 CD A:LYS241 4.1 49.2 1.0 CG A:LYS241 4.5 48.5 1.0 CA A:LYS241 4.6 42.8 1.0 CB A:ASN225 4.6 24.1 1.0 O A:HOH765 4.6 32.3 1.0 CD1 A:TYR138 4.8 31.4 1.0 O A:HOH1118 4.9 26.4 1.0 C A:ASN225 4.9 28.3 1.0 N A:LYS241 5.0 41.2 1.0

Fluorine binding site 2 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33. within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:43.6 occ:1.00 F A:Q4L603 0.0 43.6 1.0 C9 A:Q4L603 1.3 46.7 1.0 C10 A:Q4L603 2.4 47.6 1.0 C8 A:Q4L603 2.4 45.1 1.0 C11 A:Q4L603 3.6 44.9 1.0 C7 A:Q4L603 3.7 46.6 1.0 CB A:ALA174 3.9 31.1 1.0 C6 A:Q4L603 4.1 47.1 1.0 CD2 A:LEU171 4.6 24.0 1.0

Fluorine binding site 3 out of 3 in the Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Thioredoxin Glutathione Reductase of Schistosoma Mansoni Fragment Screen Hit 33. within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:43.7 occ:1.00 F B:Q4L602 0.0 43.7 1.0 C9 B:Q4L602 1.3 41.6 1.0 C10 B:Q4L602 2.3 42.6 1.0 C8 B:Q4L602 2.4 37.2 1.0 ND2 B:ASN225 2.8 23.8 1.0 CG B:ASN225 3.3 28.5 1.0 OD1 B:ASN225 3.4 27.8 1.0 C11 B:Q4L602 3.6 43.3 1.0 C7 B:Q4L602 3.6 39.1 1.0 CB B:LYS241 3.8 46.5 1.0 O B:HOH1039 3.9 23.2 1.0 CE B:LYS241 3.9 48.4 1.0 C6 B:Q4L602 4.1 42.3 1.0 O B:ASN225 4.2 27.1 1.0 O B:HOH885 4.2 39.8 1.0 CA B:LYS241 4.4 45.3 1.0 O B:HOH734 4.5 40.8 1.0 CB B:ASN225 4.5 25.9 1.0 CD1 B:TYR138 4.7 34.8 1.0 O B:HOH828 4.8 33.0 1.0 N B:LYS241 4.8 44.1 1.0 NZ B:LYS241 4.8 52.8 1.0 O B:HOH1100 4.8 25.2 1.0 C B:ASN225 4.8 28.4 1.0 CG B:LYS241 4.9 50.0 1.0

L.R.De Souza Neto, B.O.Montoya, J.Brandao-Neto, A.Verma, S.Bowyer, J.T.Moreira-Filho, R.F.Dantas, B.J.Neves, C.H.Andrade, F.Von Delft, R.J.Owens, N.Furnham, F.P.Silva-Jr. Fragment Library Screening By X-Ray Crystallography and Binding Site Analysis on Thioredoxin Glutathione Reductase of Schistosoma Mansoni. Sci Rep V. 14 1582 2024.
ISSN: ESSN 2045-2322
PubMed: 38238498
DOI: 10.1038/S41598-024-52018-2