Chlorine in PDB 7opj: Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine

The structure of Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine, PDB code: 7opj was solved by G.Tassone, 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)	18.07 / 1.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.9, 91.03, 82.8, 90, 115.63, 90
R / Rfree (%)	13 / 17.4

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine (pdb code 7opj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine, PDB code: 7opj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine


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 (TBPTR1) in Complex with Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:20.5 occ:1.00 CL1 A:CP6302 0.0 20.5 1.0 C10 A:CP6302 1.8 17.8 1.0 C9 A:CP6302 2.8 16.9 1.0 C11 A:CP6302 2.8 19.2 1.0 O A:HOH659 3.6 45.6 1.0 CD2 A:LEU209 3.7 26.5 1.0 CE A:MET213 3.9 22.4 1.0 CG1 A:VAL206 4.0 20.5 1.0 NE1 A:TRP221 4.0 23.4 1.0 CE2 A:TRP221 4.0 22.8 1.0 CD A:PRO210 4.0 15.9 1.0 CD1 A:TRP221 4.0 21.8 1.0 CG A:TRP221 4.1 19.0 1.0 C8 A:CP6302 4.1 16.9 1.0 C12 A:CP6302 4.1 15.5 1.0 CD2 A:TRP221 4.1 22.2 1.0 CG A:PRO210 4.5 19.5 1.0 C7 A:CP6302 4.6 14.2 1.0 CZ2 A:TRP221 4.6 23.8 1.0 SD A:MET213 4.7 20.2 1.0 CE3 A:TRP221 4.7 23.6 1.0 O A:HOH654 4.8 47.3 1.0 O A:HOH541 4.8 26.3 1.0 CB A:TRP221 4.8 17.4 1.0 CB A:VAL206 4.9 15.6 1.0

Chlorine binding site 2 out of 4 in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine


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 (TBPTR1) in Complex with Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:24.0 occ:1.00 CL1 B:CP6302 0.0 24.0 1.0 C10 B:CP6302 1.8 19.6 1.0 C11 B:CP6302 2.8 21.2 1.0 C9 B:CP6302 2.8 23.0 1.0 O B:HOH691 3.3 48.2 1.0 CD2 B:LEU209 3.7 24.5 1.0 CE2 B:TRP221 3.9 25.4 1.0 NE1 B:TRP221 3.9 25.1 1.0 CG1 B:VAL206 4.0 21.5 1.0 CD2 B:TRP221 4.0 23.2 1.0 CD1 B:TRP221 4.0 24.6 1.0 C12 B:CP6302 4.1 20.5 1.0 C8 B:CP6302 4.1 22.1 1.0 CG B:TRP221 4.1 20.6 1.0 CE B:MET213 4.2 21.7 1.0 CD B:PRO210 4.2 20.5 1.0 CZ2 B:TRP221 4.4 30.2 1.0 C7 B:CP6302 4.6 16.9 1.0 CE3 B:TRP221 4.7 24.5 1.0 CG B:PRO210 4.7 23.3 1.0 SD B:MET213 4.9 22.5 1.0 CH2 B:TRP221 4.9 27.8 1.0 CB B:TRP221 4.9 17.5 1.0 CB B:VAL206 4.9 18.8 1.0

Chlorine binding site 3 out of 4 in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine


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 (TBPTR1) in Complex with Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:34.1 occ:0.60 CL1 C:CP6302 0.0 34.1 0.6 C10 C:CP6302 1.8 29.9 0.6 C11 C:CP6302 2.7 29.5 0.6 C9 C:CP6302 2.8 29.2 0.6 NE1 C:TRP221 4.0 31.9 0.6 CG1 C:VAL206 4.0 27.1 0.6 C12 C:CP6302 4.0 29.3 0.6 C8 C:CP6302 4.1 25.5 0.6 CD1 C:TRP221 4.1 31.6 0.6 CE2 C:TRP221 4.3 29.4 0.6 CD C:PRO210 4.3 33.6 0.6 CG C:TRP221 4.5 30.2 0.6 C7 C:CP6302 4.5 25.8 0.6 CD2 C:TRP221 4.6 31.3 0.6 CG C:PRO210 4.7 30.9 0.6 CB C:VAL206 4.9 25.5 0.6 CZ2 C:TRP221 4.9 31.7 0.6

Chlorine binding site 4 out of 4 in the Trypanosoma Brucei PTR1 (TBPTR1) in Complex with Pyrimethamine


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 (TBPTR1) in Complex with Pyrimethamine within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:22.4 occ:1.00 CL1 D:CP6302 0.0 22.4 1.0 C10 D:CP6302 1.8 19.6 1.0 C9 D:CP6302 2.8 18.6 1.0 C11 D:CP6302 2.8 23.1 1.0 O D:HOH644 3.5 45.0 1.0 CD2 D:LEU209 3.7 26.0 1.0 CE D:MET213 3.8 29.4 1.0 CE2 D:TRP221 4.0 25.9 1.0 CD2 D:TRP221 4.0 21.5 1.0 CG D:TRP221 4.0 21.6 1.0 CG1 D:VAL206 4.0 23.9 1.0 NE1 D:TRP221 4.0 28.3 1.0 CD1 D:TRP221 4.0 24.7 1.0 CD D:PRO210 4.0 18.5 1.0 C8 D:CP6302 4.1 18.5 1.0 C12 D:CP6302 4.1 20.1 1.0 CG D:PRO210 4.4 23.1 1.0 C7 D:CP6302 4.6 15.2 1.0 CE3 D:TRP221 4.6 21.9 1.0 SD D:MET213 4.6 24.9 1.0 CZ2 D:TRP221 4.6 25.4 1.0 CB D:TRP221 4.7 19.1 1.0 O D:HOH520 4.8 27.1 1.0 CB D:VAL206 4.9 17.5 1.0

G.Tassone, G.Landi, P.Linciano, V.Francesconi, M.Tonelli, L.Tagliazucchi, M.P.Costi, S.Mangani, C.Pozzi. Evidence of Pyrimethamine and Cycloguanil Analogues As Dual Inhibitors of Trypanosoma Brucei Pteridine Reductase and Dihydrofolate Reductase. Pharmaceuticals V. 14 2021.
ISSN: ESSN 1424-8247
PubMed: 34209148
DOI: 10.3390/PH14070636