Chlorine in PDB 4cqa: Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273

All present enzymatic activity of Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273:
1.3.3.1;

The structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273, PDB code: 4cqa was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.10 / 2.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.950, 166.410, 63.160, 90.00, 107.91, 90.00
R / Rfree (%)	17.06 / 23.03

The binding sites of Chlorine atom in the Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273 (pdb code 4cqa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273, PDB code: 4cqa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:90.6 occ:1.00 CL A:ID61000 0.0 90.6 1.0 C14 A:ID61000 1.7 85.0 1.0 C15 A:ID61000 2.7 84.3 1.0 C13 A:ID61000 2.7 81.7 1.0 CD1 A:LEU191 3.7 84.0 1.0 CD2 A:LEU187 3.7 81.4 1.0 CG A:LEU187 4.0 78.2 1.0 C16 A:ID61000 4.0 82.4 1.0 C12 A:ID61000 4.0 80.1 1.0 CD1 A:PHE171 4.0 99.8 1.0 SG A:CYS175 4.2 77.1 1.0 CE A:MET536 4.3 83.1 1.0 C11 A:ID61000 4.5 79.4 1.0 CG A:PHE171 4.5 96.6 1.0 CB A:PHE171 4.6 92.7 1.0 CD1 A:LEU187 4.6 79.9 1.0 CE1 A:PHE171 4.7 0.6 1.0 CG A:LEU191 4.9 83.3 1.0

Chlorine binding site 2 out of 2 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Falciparum Dihydroorotate Dehydrogenase (Dhodh) in Complex with Idi-6273 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1000 b:99.7 occ:1.00 CL B:ID61000 0.0 99.7 1.0 C14 B:ID61000 1.7 92.2 1.0 C15 B:ID61000 2.7 90.4 1.0 C13 B:ID61000 2.7 88.0 1.0 CD1 B:LEU191 3.5 90.1 1.0 CD2 B:LEU187 3.6 90.8 1.0 C16 B:ID61000 4.0 87.5 1.0 C12 B:ID61000 4.0 84.9 1.0 CE B:MET536 4.3 89.1 1.0 CG B:LEU187 4.5 86.6 1.0 C11 B:ID61000 4.5 84.3 1.0 SG B:CYS175 4.6 86.9 1.0 CD2 B:PHE171 4.6 0.5 1.0 CB B:PHE171 4.8 93.1 1.0 CG B:LEU191 4.8 90.2 1.0

L.S.Ross, F.Javier Gamo, M.J.E.Lafuente-Monasterio, O.M.P.Singh, P.Rowland, R.C.Wiegand, D.F.Wirth. In Vitro Resistance Selections For Plasmodium Falciparum Dihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-Binding Site and Altered Growth. J.Biol.Chem. V. 289 17980 2014.
ISSN: ISSN 0021-9258
PubMed: 24782313
DOI: 10.1074/JBC.M114.558353