Chlorine in PDB 6kp2: Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042

The structure of Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042, PDB code: 6kp2 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)	32.20 / 1.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.995, 155.944, 165.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.3

The binding sites of Chlorine atom in the Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042 (pdb code 6kp2). 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 Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042, PDB code: 6kp2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:22.6 occ:1.00 CL A:DQ3702 0.0 22.6 1.0 CAK A:DQ3702 1.7 20.5 1.0 CAM A:DQ3702 2.7 20.1 1.0 CAL A:DQ3702 2.7 18.3 1.0 CAX A:DQ3702 3.6 49.8 1.0 CD1 A:ILE112 3.7 25.9 1.0 CD1 A:LEU164 3.8 16.6 1.0 CAY A:DQ3702 3.8 49.3 1.0 ND2 A:ASN108 3.9 19.5 1.0 OD1 A:ASN108 4.0 24.5 1.0 CAO A:DQ3702 4.0 20.8 1.0 CAI A:DQ3702 4.0 18.3 1.0 CB A:LEU164 4.1 15.9 1.0 CD1 A:LEU119 4.3 24.6 1.0 CZ A:PHE58 4.3 18.9 1.0 CG1 A:ILE112 4.3 23.6 1.0 CG A:ASN108 4.3 22.3 1.0 SD A:MET104 4.4 19.2 1.0 CAN A:DQ3702 4.5 19.3 1.0 CG A:MET104 4.5 17.2 1.0 CAT A:DQ3702 4.6 38.5 1.0 CG A:LEU164 4.6 17.0 1.0 O A:LEU164 4.8 18.3 1.0 CE2 A:PHE58 4.9 17.9 1.0 CE1 A:PHE58 4.9 20.1 1.0 CAW A:DQ3702 4.9 46.3 1.0 CD2 A:LEU119 5.0 25.2 1.0

Chlorine binding site 2 out of 2 in the Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Quadruple Mutant Plasmodium Falciparum Dihydrofolate Reductase Complexed with B10042 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:43.7 occ:1.00 CL B:DQ3702 0.0 43.7 1.0 CAK B:DQ3702 1.8 45.3 1.0 CAL B:DQ3702 2.7 38.7 1.0 CAM B:DQ3702 2.8 42.7 1.0 CD1 B:LEU164 3.7 39.0 1.0 ND2 B:ASN108 3.8 43.6 1.0 CD1 B:ILE112 4.0 52.4 1.0 OD1 B:ASN108 4.0 41.6 1.0 CB B:LEU164 4.0 37.3 1.0 CAI B:DQ3702 4.0 36.6 1.0 CAO B:DQ3702 4.1 45.3 1.0 CAT B:DQ3702 4.3 70.6 1.0 CD1 B:LEU119 4.3 50.3 1.0 CAV B:DQ3702 4.3 70.5 1.0 CZ B:PHE58 4.3 38.3 1.0 CG B:ASN108 4.3 51.2 1.0 CG1 B:ILE112 4.4 50.5 1.0 CAX B:DQ3702 4.4 66.9 1.0 CG B:MET104 4.5 40.1 1.0 SD B:MET104 4.5 48.7 1.0 CAU B:DQ3702 4.5 69.7 1.0 CG B:LEU164 4.5 37.7 1.0 CAN B:DQ3702 4.6 40.9 1.0 CAY B:DQ3702 4.6 74.5 1.0 CAW B:DQ3702 4.6 76.9 1.0 O B:LEU164 4.7 37.4 1.0 OAS B:DQ3702 4.7 60.0 1.0 CE2 B:PHE58 4.8 40.3 1.0 CE1 B:PHE58 5.0 39.9 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