Fluorine in PDB 1tv5: Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor

All present enzymatic activity of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor:
1.3.3.1; 1.3.99.11;

The structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor, PDB code: 1tv5 was solved by D.E.Hurt, J.Widom, J.Clardy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.48 / 2.40
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	105.428, 105.428, 276.632, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 24.3

The binding sites of Fluorine atom in the Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor (pdb code 1tv5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor, PDB code: 1tv5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:33.0 occ:1.00 F12 A:A261001 0.0 33.0 1.0 C11 A:A261001 1.2 33.2 1.0 F14 A:A261001 2.0 32.2 1.0 F13 A:A261001 2.0 32.5 1.0 C3 A:A261001 2.3 30.2 1.0 C4 A:A261001 2.9 28.2 1.0 N A:MET536 3.1 20.7 1.0 CA A:GLY535 3.2 20.1 1.0 CG A:MET536 3.3 30.3 1.0 C2 A:A261001 3.4 28.1 1.0 C A:GLY535 3.5 21.0 1.0 O A:HOH1015 3.5 25.5 1.0 CE A:MET536 3.9 34.2 1.0 CE1 A:PHE188 4.0 30.9 1.0 CA A:MET536 4.1 23.2 1.0 CD1 A:PHE188 4.2 30.3 1.0 CB A:MET536 4.2 26.3 1.0 C5 A:A261001 4.2 26.9 1.0 O A:LEU531 4.3 26.5 1.0 SD A:MET536 4.4 36.4 1.0 O A:GLY535 4.4 21.2 1.0 N A:GLY535 4.5 22.0 1.0 C1 A:A261001 4.6 26.1 1.0 CD1 A:LEU172 4.7 23.6 1.0 CZ A:PHE188 4.9 31.1 1.0 C6 A:A261001 4.9 28.1 1.0

Fluorine binding site 2 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:32.5 occ:1.00 F13 A:A261001 0.0 32.5 1.0 C11 A:A261001 1.3 33.2 1.0 F14 A:A261001 1.8 32.2 1.0 F12 A:A261001 2.0 33.0 1.0 C3 A:A261001 2.3 30.2 1.0 C2 A:A261001 2.7 28.1 1.0 O A:HOH1015 3.4 25.5 1.0 C4 A:A261001 3.6 28.2 1.0 CA A:LEU172 3.7 25.9 1.0 CD1 A:LEU172 3.7 23.6 1.0 CD2 A:PHE171 3.7 32.9 1.0 CB A:LEU172 3.8 23.8 1.0 N A:LEU172 4.0 24.1 1.0 CA A:GLY535 4.1 20.1 1.0 C1 A:A261001 4.1 26.1 1.0 CE A:MET536 4.1 34.2 1.0 CE2 A:PHE171 4.2 33.3 1.0 CG A:LEU172 4.4 25.0 1.0 O A:TYR168 4.4 22.6 1.0 N A:MET536 4.5 20.7 1.0 SG A:CYS175 4.5 24.2 0.3 C A:PHE171 4.7 25.3 1.0 CG A:MET536 4.7 30.3 1.0 C5 A:A261001 4.7 26.9 1.0 CG A:PHE171 4.7 31.0 1.0 C A:GLY535 4.8 21.0 1.0 C6 A:A261001 4.9 28.1 1.0 O A:PHE171 5.0 24.9 1.0 C A:LEU172 5.0 25.5 1.0

Fluorine binding site 3 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:32.2 occ:1.00 F14 A:A261001 0.0 32.2 1.0 C11 A:A261001 1.1 33.2 1.0 F13 A:A261001 1.8 32.5 1.0 F12 A:A261001 2.0 33.0 1.0 C3 A:A261001 2.1 30.2 1.0 C4 A:A261001 2.8 28.2 1.0 C2 A:A261001 3.2 28.1 1.0 CE A:MET536 3.3 34.2 1.0 CE2 A:PHE171 3.4 33.3 1.0 CD2 A:PHE171 3.5 32.9 1.0 CD1 A:PHE188 3.6 30.3 1.0 CE1 A:PHE188 4.1 30.9 1.0 C5 A:A261001 4.1 26.9 1.0 CG A:MET536 4.1 30.3 1.0 C1 A:A261001 4.4 26.1 1.0 O A:HOH1015 4.4 25.5 1.0 SD A:MET536 4.5 36.4 1.0 CG A:PHE188 4.6 29.9 1.0 CZ A:PHE171 4.7 32.0 1.0 C6 A:A261001 4.8 28.1 1.0 CG A:PHE171 4.8 31.0 1.0 SG A:CYS175 4.8 24.2 0.3 CB A:PHE188 4.9 28.5 1.0 N A:MET536 4.9 20.7 1.0

D.E.Hurt, J.Widom, J.Clardy. Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase with A Bound Inhibitor. Acta Crystallogr.,Sect.D V. 62 312 2006.
ISSN: ISSN 0907-4449
PubMed: 16510978
DOI: 10.1107/S0907444905042642