Chlorine in PDB 6kp7: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12154

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12154, PDB code: 6kp7 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)	26.11 / 1.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.885, 156.288, 165.288, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.3

The binding sites of Chlorine atom in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12154 (pdb code 6kp7). 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 B12154, PDB code: 6kp7:
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 B12154


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 B12154 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:25.2 occ:1.00 CL A:DQ9703 0.0 25.2 1.0 CAN A:DQ9703 1.8 22.7 1.0 CAO A:DQ9703 2.7 19.5 1.0 CAM A:DQ9703 2.7 21.9 1.0 CD1 A:ILE112 3.7 27.4 1.0 CAV A:DQ9703 3.7 35.3 1.0 CAU A:DQ9703 3.7 35.5 1.0 CD1 A:LEU164 3.8 19.7 1.0 ND2 A:ASN108 3.9 27.9 1.0 OD1 A:ASN108 3.9 28.0 1.0 CAL A:DQ9703 4.0 22.0 1.0 CAI A:DQ9703 4.0 19.6 1.0 CB A:LEU164 4.2 19.1 1.0 CZ A:PHE58 4.2 20.7 1.0 CG1 A:ILE112 4.3 28.0 1.0 CG A:ASN108 4.3 30.5 1.0 CD1 A:LEU119 4.3 29.6 1.0 SD A:MET104 4.5 25.3 1.0 CAK A:DQ9703 4.5 22.1 1.0 CG A:MET104 4.6 24.9 1.0 CG A:LEU164 4.7 19.6 1.0 O A:HOH1029 4.7 38.9 1.0 CE2 A:PHE58 4.8 19.8 1.0 O A:LEU164 4.8 22.4 1.0 CE1 A:PHE58 4.9 19.7 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 B12154


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 B12154 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:53.2 occ:1.00 CL B:DQ9703 0.0 53.2 1.0 CAN B:DQ9703 1.8 52.0 1.0 CAO B:DQ9703 2.7 48.6 1.0 CAM B:DQ9703 2.8 51.2 1.0 OD1 B:ASN108 3.6 74.6 1.0 CAU B:DQ9703 3.7 90.9 1.0 CD1 B:LEU164 3.8 42.4 1.0 CD1 B:ILE112 3.9 58.8 1.0 CAV B:DQ9703 4.0 93.2 1.0 CAI B:DQ9703 4.0 45.9 1.0 CZ B:PHE58 4.0 54.0 1.0 CAL B:DQ9703 4.1 49.5 1.0 CB B:LEU164 4.2 44.7 1.0 ND2 B:ASN108 4.2 67.9 1.0 CG B:ASN108 4.3 73.4 1.0 CG1 B:ILE112 4.4 57.8 1.0 CAT B:DQ9703 4.5 88.0 1.0 CE2 B:PHE58 4.5 54.4 1.0 CAK B:DQ9703 4.5 48.6 1.0 CD1 B:LEU119 4.5 76.3 1.0 CG B:LEU164 4.7 40.8 1.0 SD B:MET104 4.7 62.3 1.0 O B:LEU164 4.8 43.5 1.0 OAS B:DQ9703 4.9 74.5 1.0 CE1 B:PHE58 4.9 54.5 1.0 CG B:MET104 4.9 58.6 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