Chlorine in PDB 6how: Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).

The structure of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219)., PDB code: 6how was solved by G.Landi, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.20 / 1.92
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.674, 91.042, 83.001, 90.00, 115.59, 90.00
R / Rfree (%)	17 / 20.9

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). (pdb code 6how). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219)., PDB code: 6how:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:42.7 occ:0.60 CL1 A:GJQ302 0.0 42.7 0.6 CAB A:GJQ302 1.7 39.6 0.6 CAA A:GJQ302 2.6 31.6 0.6 CAD A:GJQ302 2.7 43.3 0.6 O7N A:NAP301 3.1 35.9 1.0 O A:SER207 3.1 30.8 0.7 CL2 A:GJQ302 3.2 47.7 0.6 C7N A:NAP301 3.6 36.5 1.0 N7N A:NAP301 3.6 38.3 1.0 O A:LEU208 3.8 36.9 0.7 CAH A:GJQ302 3.9 31.2 0.6 CD2 A:LEU209 3.9 29.4 0.6 CAF A:GJQ302 4.0 36.3 0.6 N A:SER207 4.0 27.9 0.7 CD A:PRO210 4.0 45.7 0.6 CA A:LEU209 4.1 40.3 0.6 C A:SER207 4.1 31.2 0.7 C A:LEU208 4.3 36.4 0.7 NH2 A:ARG14 4.3 54.5 1.0 CAG A:GJQ302 4.4 34.7 0.6 N A:LEU209 4.4 36.9 0.6 CG A:LEU209 4.5 31.9 0.6 CA A:VAL206 4.7 36.5 1.0 CA A:SER207 4.8 31.1 0.7 CB A:VAL206 4.8 44.3 1.0 C A:VAL206 4.8 30.6 1.0 CB A:LEU209 4.9 34.9 0.6 C3N A:NAP301 4.9 29.1 1.0 NAI A:GJQ302 5.0 28.8 0.6 N A:PRO210 5.0 47.4 0.6

Chlorine binding site 2 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:47.7 occ:0.60 CL2 A:GJQ302 0.0 47.7 0.6 CAD A:GJQ302 1.7 43.3 0.6 CAF A:GJQ302 2.7 36.3 0.6 CAB A:GJQ302 2.7 39.6 0.6 CL1 A:GJQ302 3.2 42.7 0.6 CD2 A:LEU209 3.6 29.4 0.6 CAG A:GJQ302 3.9 34.7 0.6 CAA A:GJQ302 4.0 31.6 0.6 CE A:MET213 4.0 62.0 0.6 CG1 A:VAL206 4.3 52.8 1.0 CAH A:GJQ302 4.5 31.2 0.6 CD1 A:TRP221 4.5 46.0 0.6 NE1 A:TRP221 4.5 49.1 0.6 CG A:TRP221 4.8 43.7 0.6 SD A:MET213 4.8 69.0 0.6 CB A:VAL206 4.8 44.3 1.0 CE2 A:TRP221 4.9 54.9 0.6 CG A:LEU209 5.0 31.9 0.6 CD2 A:TRP221 5.0 48.1 0.6

Chlorine binding site 3 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:53.4 occ:0.60 CL1 B:GJQ302 0.0 53.4 0.6 CAB B:GJQ302 1.7 42.6 0.6 CAD B:GJQ302 2.7 44.4 0.6 CAA B:GJQ302 2.7 36.6 0.6 O B:LEU208 2.9 61.0 1.0 CL2 B:GJQ302 3.0 45.4 0.6 O7N B:NAP301 3.2 39.8 0.9 O B:SER207 3.4 62.6 1.0 CA B:LEU209 3.4 48.0 0.6 C B:LEU208 3.5 56.6 1.0 CD B:PRO210 3.7 53.2 0.6 N B:LEU209 3.8 46.8 0.6 C7N B:NAP301 3.8 36.4 0.9 CD2 B:LEU209 3.8 36.0 0.6 CAF B:GJQ302 4.0 42.3 0.6 N7N B:NAP301 4.0 33.5 0.9 CAH B:GJQ302 4.0 35.6 0.6 C B:SER207 4.1 44.1 1.0 CG B:LEU209 4.1 34.2 0.6 CG2 B:VAL206 4.1 45.9 1.0 CB B:LEU209 4.2 41.5 0.6 N B:SER207 4.2 33.6 1.0 CAG B:GJQ302 4.4 38.4 0.6 C B:LEU209 4.5 55.5 0.6 N B:PRO210 4.5 54.8 0.6 N B:LEU208 4.6 48.0 1.0 CA B:LEU208 4.7 55.9 1.0 CA B:VAL206 4.7 32.6 1.0 CA B:SER207 4.8 40.0 1.0 CB B:VAL206 4.8 41.5 1.0 NH2 B:ARG14 4.9 48.9 1.0 C B:VAL206 4.9 31.0 1.0 CG B:PRO210 5.0 57.0 0.6

Chlorine binding site 4 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:45.4 occ:0.60 CL2 B:GJQ302 0.0 45.4 0.6 CAD B:GJQ302 1.8 44.4 0.6 CAB B:GJQ302 2.7 42.6 0.6 CAF B:GJQ302 2.8 42.3 0.6 CL1 B:GJQ302 3.0 53.4 0.6 CD2 B:LEU209 3.6 36.0 0.6 CAA B:GJQ302 4.0 36.6 0.6 CAG B:GJQ302 4.0 38.4 0.6 NE1 B:TRP221 4.4 51.1 0.6 CD1 B:TRP221 4.4 42.9 0.6 CG2 B:VAL206 4.5 45.9 1.0 SD B:MET213 4.5 49.2 0.6 CE2 B:TRP221 4.6 48.1 0.6 CAH B:GJQ302 4.6 35.6 0.6 O B:HOH491 4.6 27.4 0.4 CG B:TRP221 4.6 41.7 0.6 CD2 B:TRP221 4.7 47.0 0.6 CD B:PRO210 4.7 53.2 0.6 CG B:LEU209 4.8 34.2 0.6 CB B:VAL206 5.0 41.5 1.0

Chlorine binding site 5 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:45.4 occ:0.60 CL1 D:GJQ302 0.0 45.4 0.6 CAB D:GJQ302 1.8 42.6 0.6 CAA D:GJQ302 2.7 34.0 0.6 CAD D:GJQ302 2.8 45.8 0.6 O D:SER207 3.0 40.9 1.0 O7N D:NAP301 3.1 31.2 0.9 CL2 D:GJQ302 3.3 48.0 0.6 O D:LEU208 3.4 32.2 0.6 N7N D:NAP301 3.5 25.9 0.9 C7N D:NAP301 3.6 30.5 0.9 CD2 D:LEU209 3.7 29.3 0.6 CA D:LEU209 3.8 35.4 0.6 C D:SER207 3.9 38.5 1.0 C D:LEU208 3.9 32.8 0.6 N D:SER207 4.0 31.3 1.0 CAH D:GJQ302 4.1 29.0 0.6 NH2 D:ARG14 4.1 46.1 1.0 CD D:PRO210 4.1 36.3 0.6 N D:LEU209 4.1 29.6 0.6 CAF D:GJQ302 4.1 38.7 0.6 CG1 D:VAL206 4.2 40.4 0.7 CG D:LEU209 4.4 31.2 0.6 CA D:SER207 4.6 33.9 1.0 CAG D:GJQ302 4.6 36.1 0.6 CB D:LEU209 4.6 32.4 0.6 C D:LEU209 4.6 41.3 0.6 N D:PRO210 4.7 39.0 0.6 N D:LEU208 4.8 34.4 0.6 CA D:VAL206 4.9 29.2 0.3 C D:VAL206 4.9 31.4 1.0 C3N D:NAP301 4.9 29.1 0.9 CA D:VAL206 4.9 32.5 0.7 CB D:VAL206 5.0 29.1 0.3 CA D:LEU208 5.0 34.4 0.6

Chlorine binding site 6 out of 6 in the Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei PTR1 in Complex with the Triazine Inhibitor 2A (F219). within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:48.0 occ:0.60 CL2 D:GJQ302 0.0 48.0 0.6 CAD D:GJQ302 1.7 45.8 0.6 CAF D:GJQ302 2.7 38.7 0.6 CAB D:GJQ302 2.8 42.6 0.6 CL1 D:GJQ302 3.3 45.4 0.6 CD2 D:LEU209 3.5 29.3 0.6 CAG D:GJQ302 4.0 36.1 0.6 CAA D:GJQ302 4.0 34.0 0.6 CG1 D:VAL206 4.1 27.4 0.3 CG1 D:VAL206 4.2 40.4 0.7 CE D:MET213 4.4 44.8 0.6 CAH D:GJQ302 4.5 29.0 0.6 NE1 D:TRP221 4.6 53.0 0.6 CD1 D:TRP221 4.7 46.3 0.6 CB D:VAL206 4.8 29.1 0.3 CE2 D:TRP221 4.9 49.4 0.6 CD D:PRO210 4.9 36.3 0.6 CG2 D:VAL206 4.9 40.5 0.7 CG D:LEU209 4.9 31.2 0.6 CG D:TRP221 5.0 41.0 0.6

G.Landi, P.Linciano, C.Borsari, C.P.Bertolacini, C.B.Moraes, A.Cordeiro-Da-Silva, S.Gul, G.Witt, M.Kuzikov, M.P.Costi, C.Pozzi, S.Mangani. Structural Insights Into the Development of Cycloguanil Derivatives Astrypanosoma Bruceipteridine-Reductase-1 Inhibitors. Acs Infect Dis. V. 5 1105 2019.
ISSN: ESSN 2373-8227
PubMed: 31012301
DOI: 10.1021/ACSINFECDIS.8B00358