Chlorine in PDB 6kpr: Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12155 Inhibitor

The structure of Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12155 Inhibitor, PDB code: 6kpr 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)	26.99 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.902, 156.504, 165.484, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.1

The binding sites of Chlorine atom in the Quadruple Mutant (N51I+C59R+S108N+I164L) Plasmodium Falciparum Dihydrofolate Reductase-Thymidylate Synthase (Pfdhfr-Ts) Complexed with B12155 Inhibitor (pdb code 6kpr). 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 B12155 Inhibitor, PDB code: 6kpr:
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 B12155 Inhibitor


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 B12155 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:25.9 occ:1.00 CL A:DQF703 0.0 25.9 1.0 CAN A:DQF703 1.8 25.6 1.0 CAO A:DQF703 2.7 23.2 1.0 CAM A:DQF703 2.8 24.8 1.0 ND2 A:ASN108 3.7 28.9 1.0 CD1 A:ILE112 3.8 30.9 1.0 CD1 A:LEU164 3.9 19.1 1.0 CAL A:DQF703 4.0 25.6 1.0 CAI A:DQF703 4.1 23.2 1.0 OD1 A:ASN108 4.1 27.1 1.0 CD1 A:LEU119 4.2 28.5 1.0 CB A:LEU164 4.2 19.8 1.0 CZ A:PHE58 4.2 23.2 1.0 CAW A:DQF703 4.3 50.8 1.0 CAV A:DQF703 4.3 44.9 1.0 CG A:ASN108 4.3 31.5 1.0 SD A:MET104 4.4 26.2 1.0 CAU A:DQF703 4.4 41.9 1.0 CAX A:DQF703 4.5 48.5 1.0 CG1 A:ILE112 4.5 29.9 1.0 CAK A:DQF703 4.5 25.2 1.0 CAT A:DQF703 4.6 41.6 1.0 CAY A:DQF703 4.6 43.4 1.0 CG A:LEU164 4.7 20.6 1.0 CE2 A:PHE58 4.7 22.0 1.0 O A:LEU164 4.8 24.2 1.0 CE1 A:PHE58 4.9 21.4 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 B12155 Inhibitor


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 B12155 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:49.7 occ:1.00 CL B:DQF703 0.0 49.7 1.0 CAN B:DQF703 1.7 54.3 1.0 CAO B:DQF703 2.6 52.6 1.0 CAM B:DQF703 2.7 55.5 1.0 OD1 B:ASN108 3.9 75.6 1.0 CD1 B:LEU164 3.9 45.3 1.0 CAI B:DQF703 3.9 50.0 1.0 CD1 B:ILE112 4.0 56.5 1.0 CAL B:DQF703 4.0 58.0 1.0 CZ B:PHE58 4.0 53.4 1.0 CB B:LEU164 4.1 42.8 1.0 CAU B:DQF703 4.2 81.5 1.0 CAT B:DQF703 4.3 82.2 1.0 ND2 B:ASN108 4.3 72.8 1.0 CD1 B:LEU119 4.4 74.8 1.0 CAK B:DQF703 4.4 53.0 1.0 CG1 B:ILE112 4.5 57.0 1.0 CAV B:DQF703 4.5 83.5 1.0 CE2 B:PHE58 4.5 52.2 1.0 CG B:ASN108 4.5 75.9 1.0 CAY B:DQF703 4.6 89.3 1.0 SD B:MET104 4.6 59.3 1.0 CG B:LEU164 4.7 43.6 1.0 OAS B:DQF703 4.7 75.7 1.0 O B:LEU164 4.7 44.6 1.0 CAW B:DQF703 4.8 89.9 1.0 CE1 B:PHE58 4.8 51.5 1.0 CAX B:DQF703 4.8 93.0 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