Chlorine in PDB 6kot: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12128 and Nadph

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12128 and Nadph, PDB code: 6kot 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)	45.05 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.176, 156.175, 165.080, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.9

The binding sites of Chlorine atom in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12128 and Nadph (pdb code 6kot). 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 B12128 and Nadph, PDB code: 6kot:
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 B12128 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 B12128 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:34.5 occ:1.00 CL A:DQ0701 0.0 34.5 1.0 CAO A:DQ0701 1.8 29.4 1.0 CAP A:DQ0701 2.8 28.4 1.0 CAN A:DQ0701 2.8 28.9 1.0 CD1 A:ILE112 3.5 31.4 1.0 CD1 A:LEU164 3.8 21.0 1.0 ND2 A:ASN108 3.9 28.8 1.0 OD1 A:ASN108 3.9 33.1 1.0 CG1 A:ILE112 4.1 31.5 1.0 CAI A:DQ0701 4.1 26.8 1.0 CAM A:DQ0701 4.1 30.0 1.0 CB A:LEU164 4.1 20.6 1.0 CD1 A:LEU119 4.2 26.9 1.0 CZ A:PHE58 4.2 21.5 1.0 SD A:MET104 4.3 23.1 1.0 CG A:ASN108 4.3 31.7 1.0 CG A:MET104 4.4 24.5 1.0 CAL A:DQ0701 4.6 30.9 1.0 CG A:LEU164 4.6 21.7 1.0 CE1 A:PHE58 4.8 19.7 1.0 O A:LEU164 4.9 22.9 1.0 CE2 A:PHE58 4.9 21.6 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 B12128 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 B12128 and Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:63.6 occ:1.00 CL B:DQ0701 0.0 63.6 1.0 CAO B:DQ0701 1.7 63.5 1.0 CAP B:DQ0701 2.7 57.6 1.0 CAN B:DQ0701 2.7 61.8 1.0 CD1 B:ILE112 3.8 64.5 1.0 OD1 B:ASN108 3.9 55.4 1.0 CAI B:DQ0701 4.0 54.5 1.0 CAM B:DQ0701 4.0 61.8 1.0 ND2 B:ASN108 4.0 56.4 1.0 CD2 B:LEU164 4.2 35.7 1.0 CZ B:PHE58 4.2 49.6 1.0 CG1 B:ILE112 4.3 65.2 1.0 CB B:LEU164 4.3 38.2 1.0 CG B:LEU164 4.3 39.6 1.0 CG B:ASN108 4.4 59.9 1.0 CAT B:DQ0701 4.5 94.3 1.0 CAL B:DQ0701 4.5 59.7 1.0 CAU B:DQ0701 4.6 90.0 1.0 CE1 B:PHE58 4.7 50.0 1.0 CAS B:DQ0701 4.7 96.5 1.0 SD B:MET104 4.8 61.2 1.0 CD2 B:LEU119 4.8 61.6 1.0 CAV B:DQ0701 4.8 92.5 1.0 CE2 B:PHE58 4.9 49.0 1.0 CG B:MET104 4.9 50.6 1.0

S.Saepua, K.Sadorn, J.Vanichtanankul, T.Anukunwithaya, R.Rattanajak, D.Vitsupakorn, S.Kamchonwongpaisan, Y.Yuthavong, C.Thongpanchang. 6-Hydrophobic Aromatic Substituent Pyrimethamine Analogues As Potential Antimalarials For Pyrimethamine-Resistant Plasmodium Falciparum. Bioorg.Med.Chem. V. 27 15158 2019.
ISSN: ESSN 1464-3391
PubMed: 31685330
DOI: 10.1016/J.BMC.2019.115158