Fluorine in PDB 6gxy: Tryparedoxin From Trypanosoma Brucei in Complex with Cft

The structure of Tryparedoxin From Trypanosoma Brucei in Complex with Cft, PDB code: 6gxy was solved by N.Bader, A.Wagner, U.Hellmich, H.Schindelin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.630, 96.009, 48.276, 90.00, 96.57, 90.00
R / Rfree (%)	16.5 / 21.2

The binding sites of Fluorine atom in the Tryparedoxin From Trypanosoma Brucei in Complex with Cft (pdb code 6gxy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryparedoxin From Trypanosoma Brucei in Complex with Cft, PDB code: 6gxy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Tryparedoxin From Trypanosoma Brucei in Complex with Cft


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryparedoxin From Trypanosoma Brucei in Complex with Cft within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:19.9 occ:1.00 F12 A:FFN201 0.0 19.9 1.0 C11 A:FFN201 1.3 20.0 1.0 C10 A:FFN201 2.4 20.1 1.0 C13 A:FFN201 2.4 20.1 1.0 O B:HOH484 3.1 32.9 1.0 O A:HOH393 3.1 37.5 1.0 OE2 A:GLU107 3.2 21.9 0.5 O A:VAL106 3.2 17.1 1.0 O A:HOH332 3.3 28.5 1.0 CA A:GLU107 3.4 16.8 0.5 CA A:GLU107 3.4 17.6 0.5 O A:GLU107 3.4 15.1 0.5 O A:GLU107 3.5 14.6 0.5 C A:GLU107 3.5 16.3 0.5 C A:GLU107 3.6 15.8 0.5 C14 A:FFN201 3.6 19.4 1.0 C09 A:FFN201 3.7 20.2 1.0 O A:HOH347 3.7 28.1 1.0 F12 B:FFN201 4.0 20.4 1.0 CD A:GLU107 4.0 22.0 0.5 C A:VAL106 4.1 16.8 1.0 N A:GLU107 4.2 15.9 0.5 C08 A:FFN201 4.2 19.7 1.0 N A:GLU107 4.2 16.5 0.5 C11 B:FFN201 4.2 17.6 1.0 CB A:GLU107 4.3 17.6 0.5 CB A:GLU107 4.4 19.2 0.5 N A:SER108 4.5 15.6 1.0 C10 B:FFN201 4.5 16.5 1.0 CG A:GLU107 4.7 18.5 0.5 OE1 A:GLU107 4.7 24.3 0.5 C13 B:FFN201 4.8 16.2 1.0 CG A:GLU107 4.8 21.0 0.5 O B:HOH389 5.0 27.0 1.0

Fluorine binding site 2 out of 3 in the Tryparedoxin From Trypanosoma Brucei in Complex with Cft


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryparedoxin From Trypanosoma Brucei in Complex with Cft within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:20.4 occ:1.00 F12 B:FFN201 0.0 20.4 1.0 C11 B:FFN201 1.4 17.6 1.0 C10 B:FFN201 2.4 16.5 1.0 C13 B:FFN201 2.4 16.2 1.0 O B:VAL106 3.2 21.4 1.0 O B:HOH484 3.3 32.9 1.0 O B:GLU107 3.4 17.2 1.0 O B:HOH377 3.5 38.6 1.0 C B:GLU107 3.5 17.9 1.0 CA B:GLU107 3.5 20.4 1.0 O B:HOH368 3.5 28.7 1.0 C09 B:FFN201 3.7 16.9 1.0 C14 B:FFN201 3.7 16.4 1.0 O A:HOH393 3.8 37.5 1.0 F12 A:FFN201 4.0 19.9 1.0 C B:VAL106 4.1 19.6 1.0 C11 A:FFN201 4.2 20.0 1.0 C08 B:FFN201 4.2 16.1 1.0 N B:GLU107 4.2 18.3 1.0 OE2 B:GLU107 4.2 32.1 1.0 C10 A:FFN201 4.2 20.1 1.0 N B:SER108 4.3 17.2 1.0 CB B:GLU107 4.6 24.1 1.0 CD B:GLU107 4.7 33.2 1.0 O B:HOH389 4.9 27.0 1.0 C13 A:FFN201 4.9 20.1 1.0 O B:HOH464 5.0 49.3 1.0 C09 A:FFN201 5.0 20.2 1.0 CA B:SER108 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in the Tryparedoxin From Trypanosoma Brucei in Complex with Cft


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryparedoxin From Trypanosoma Brucei in Complex with Cft within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:33.7 occ:1.00 F12 C:FFN201 0.0 33.7 1.0 C11 C:FFN201 1.4 29.4 1.0 C13 C:FFN201 2.5 29.3 1.0 C10 C:FFN201 2.5 28.8 1.0 O A:HOH398 2.8 42.8 1.0 C09 C:FFN201 3.7 28.6 1.0 C14 C:FFN201 3.7 28.6 1.0 O A:HOH437 3.8 38.2 1.0 O A:GLU72 3.9 15.1 1.0 C08 C:FFN201 4.2 26.6 1.0 CB A:GLU72 4.7 15.9 0.7 O A:HOH445 4.7 51.6 1.0 C A:GLU72 4.8 14.6 1.0 CB A:GLU72 4.8 14.1 0.3 O C:HOH453 4.9 43.0 1.0

A.Wagner, T.A.Le, M.Brennich, P.Klein, N.Bader, E.Diehl, D.Paszek, A.K.Weickhmann, N.Dirdjaja, R.L.Krauth-Siegel, B.Engels, T.Opatz, H.Schindelin, U.A.Hellmich. Inhibitor-Induced Dimerization of An Essential Oxidoreductase From African Trypanosomes. Angew. Chem. Int. Ed. Engl. V. 58 3640 2019.
ISSN: ESSN 1521-3773
PubMed: 30605929
DOI: 10.1002/ANIE.201810470