Chlorine in PDB 6lez: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 46 and Nadph

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with Compound 46 and Nadph, PDB code: 6lez 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 / 2.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.703, 155.878, 164.800, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 27.1

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 46 and Nadph (pdb code 6lez). 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 46 and Nadph, PDB code: 6lez:
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 46 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 46 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:67.8 occ:1.00 CL A:EA0701 0.0 67.8 1.0 CAR A:EA0701 1.6 59.8 1.0 CAQ A:EA0701 2.5 62.4 1.0 CAS A:EA0701 2.7 60.1 1.0 CD A:PRO113 3.5 49.5 1.0 CD2 A:PHE116 3.5 75.6 1.0 CAP A:EA0701 3.8 60.9 1.0 CG2 A:ILE112 3.9 51.5 1.0 CAT A:EA0701 3.9 61.2 1.0 CB A:PHE116 4.1 64.0 1.0 CG A:PHE116 4.1 74.0 1.0 CG A:PRO113 4.2 56.5 1.0 CE2 A:PHE116 4.3 79.7 1.0 CAO A:EA0701 4.4 61.5 1.0 N A:PRO113 4.7 47.5 1.0 SD A:MET55 4.7 57.8 1.0 CA A:ILE112 4.9 50.8 1.0 CB A:ILE112 5.0 50.2 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 46 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 46 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:0.3 occ:1.00 CL B:EA0701 0.0 0.3 1.0 CAR B:EA0701 1.7 0.7 1.0 CAQ B:EA0701 2.6 0.0 1.0 CAS B:EA0701 2.7 0.8 1.0 CD B:PRO113 3.8 0.4 1.0 CAP B:EA0701 3.9 0.7 1.0 CAT B:EA0701 4.0 0.4 1.0 CE2 B:PHE116 4.1 0.6 1.0 CG2 B:ILE112 4.2 0.1 1.0 CD2 B:PHE116 4.4 0.6 1.0 CAO B:EA0701 4.4 0.6 1.0 CG B:PRO113 4.6 0.7 1.0 N B:PRO113 4.7 0.0 1.0 CA B:ILE112 4.8 0.6 1.0 SD B:MET55 4.9 73.4 1.0 CB B:ILE112 4.9 0.5 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