Chlorine in PDB 3qfx: Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex

All present enzymatic activity of Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex:
1.5.1.3;

The structure of Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex, PDB code: 3qfx was solved by J.Vanichtanankul, J.Yuvaniyama, S.Taweechai, P.Chitnumsub, S.Kamchonwongpaisan, Y.Yuthavong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.90 / 2.20
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	58.239, 58.239, 149.142, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.5

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

Chlorine binding site 1 out of 2 in the Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:32.5 occ:1.00 CL1 A:CP6602 0.0 32.5 1.0 C10 A:CP6602 1.6 27.9 1.0 C9 A:CP6602 2.6 25.1 1.0 C11 A:CP6602 2.7 27.7 1.0 O A:THR86 3.2 19.6 1.0 OG A:SER89 3.4 27.5 1.0 CG A:LEU90 3.4 31.1 1.0 CG2 A:THR86 3.4 18.8 1.0 CD2 A:LEU90 3.7 31.1 1.0 C8 A:CP6602 4.0 24.1 1.0 C12 A:CP6602 4.0 24.1 1.0 O A:HOH1132 4.1 22.7 1.0 C A:THR86 4.2 20.6 1.0 N A:LEU90 4.2 28.9 1.0 CA A:LEU90 4.2 29.7 1.0 CB A:LEU90 4.2 29.7 1.0 CD1 A:LEU90 4.5 29.2 1.0 C7 A:CP6602 4.6 22.0 1.0 C A:SER89 4.6 27.7 1.0 CB A:THR86 4.7 20.7 1.0 CA A:THR86 4.7 21.7 1.0 CB A:SER89 4.7 26.3 1.0

Chlorine binding site 2 out of 2 in the Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Dihydrofolate Reductase Pyrimethamine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:32.1 occ:1.00 CL1 B:CP6702 0.0 32.1 1.0 C10 B:CP6702 1.6 27.8 1.0 C9 B:CP6702 2.6 25.9 1.0 C11 B:CP6702 2.7 27.5 1.0 O B:THR86 3.3 16.6 1.0 OG B:SER89 3.3 25.6 1.0 CG2 B:THR86 3.5 19.6 1.0 CG B:LEU90 3.5 28.6 1.0 CD2 B:LEU90 3.6 27.9 1.0 O B:HOH1012 3.9 24.9 1.0 C8 B:CP6702 4.0 25.4 1.0 C12 B:CP6702 4.0 25.7 1.0 C B:THR86 4.2 18.1 1.0 N B:LEU90 4.2 27.9 1.0 CA B:LEU90 4.3 28.9 1.0 CB B:LEU90 4.4 27.3 1.0 CD1 B:LEU90 4.5 27.6 1.0 C7 B:CP6702 4.6 24.4 1.0 C B:SER89 4.6 27.6 1.0 CB B:SER89 4.7 25.9 1.0 CB B:THR86 4.7 21.2 1.0 CA B:THR86 4.7 20.4 1.0 O B:SER89 5.0 28.2 1.0

J.Vanichtanankul, S.Taweechai, J.Yuvaniyama, T.Vilaivan, P.Chitnumsub, S.Kamchonwongpaisan, Y.Yuthavong. Trypanosomal Dihydrofolate Reductase Reveals Natural Antifolate Resistance Acs Chem.Biol. V. 6 905 2011.
ISSN: ISSN 1554-8929
PubMed: 21650210
DOI: 10.1021/CB200124R