Chlorine in PDB 6leu: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph, PDB code: 6leu was solved by J.Vanichtanankul, D.Vitsupakorn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.308, 154.488, 163.939, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 26.1

The binding sites of Chlorine atom in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph (pdb code 6leu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph, PDB code: 6leu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:63.1 occ:1.00 CL A:E9X703 0.0 63.1 1.0 CBB A:E9X703 1.7 60.5 1.0 CBA A:E9X703 2.6 56.9 1.0 CAR A:E9X703 2.7 49.8 1.0 NH1 A:ARG59 2.9 71.3 1.0 NH2 A:ARG59 3.3 77.3 1.0 CZ A:ARG59 3.5 74.6 1.0 O A:HOH859 3.6 32.5 1.0 CB A:PHE116 3.8 45.4 1.0 CAZ A:E9X703 3.9 51.3 1.0 CAQ A:E9X703 4.0 47.2 1.0 CG A:PHE116 4.0 52.5 1.0 CD2 A:LEU119 4.2 36.6 1.0 CD2 A:PHE116 4.3 59.2 1.0 CAP A:E9X703 4.4 46.3 1.0 CD1 A:PHE116 4.5 58.1 1.0 O A:PHE116 4.8 35.2 1.0 NE A:ARG59 4.8 69.6 1.0

Chlorine binding site 2 out of 2 in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 42 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:84.9 occ:1.00 CL B:E9X703 0.0 84.9 1.0 CBB B:E9X703 1.6 76.9 1.0 CAR B:E9X703 2.6 77.7 1.0 CBA B:E9X703 2.7 73.1 1.0 CAQ B:E9X703 3.9 73.9 1.0 CAZ B:E9X703 3.9 77.7 1.0 CG B:PHE116 4.3 0.2 1.0 CB B:PHE116 4.4 0.7 1.0 CAP B:E9X703 4.4 75.1 1.0 CD1 B:PHE116 4.6 0.2 1.0 CD2 B:PHE116 4.6 0.8 1.0 CD2 B:LEU119 4.7 79.8 1.0 NE B:ARG59 4.8 79.9 1.0

S.Kamchonwongpaisan, N.Charoensetakul, C.Srisuwannaket, S.Taweechai, R.Rattanajak, J.Vanichtanankul, D.Vitsupakorn, U.Arwon, C.Thongpanchang, B.Tarnchompoo, T.Vilaivan, Y.Yuthavong. Flexible Diaminodihydrotriazine Inhibitors of Plasmodium Falciparum Dihydrofolate Reductase: Binding Strengths, Modes of Binding and Their Antimalarial Activities. Eur.J.Med.Chem. V. 195 12263 2020.
ISSN: ISSN 0223-5234
PubMed: 32294614
DOI: 10.1016/J.EJMECH.2020.112263