Fluorine in PDB 3i6r: Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74

All present enzymatic activity of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74:
1.3.3.1;

The structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74, PDB code: 3i6r was solved by X.Deng, M.A.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	85.442, 85.442, 138.554, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 27.6

The binding sites of Fluorine atom in the Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74 (pdb code 3i6r). 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 Bound with Triazolopyrimidine-Based Inhibitor DSM74, PDB code: 3i6r:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74


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 Bound with Triazolopyrimidine-Based Inhibitor DSM74 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:60.7 occ:1.00 F22 A:J5Z1001 0.0 60.7 1.0 C8 A:J5Z1001 1.3 60.1 1.0 F23 A:J5Z1001 2.0 61.4 1.0 F24 A:J5Z1001 2.1 59.6 1.0 C9 A:J5Z1001 2.3 59.5 1.0 C10 A:J5Z1001 2.7 59.2 1.0 C4 A:J5Z1001 3.6 58.6 1.0 CD2 A:LEU531 3.7 62.6 1.0 CD1 A:LEU240 3.8 49.2 1.0 C1 A:J5Z1001 4.0 58.9 1.0 N A:MET536 4.2 68.5 1.0 CA A:MET536 4.2 68.8 1.0 SD A:MET536 4.3 72.1 1.0 C A:GLY535 4.4 68.4 1.0 CE A:MET536 4.5 70.2 1.0 C3 A:J5Z1001 4.7 58.9 1.0 O A:GLY535 4.7 68.4 1.0 CG A:LEU531 4.7 62.9 1.0 CG A:MET536 4.8 70.0 1.0 CB A:LEU531 4.8 63.5 1.0 O A:LEU531 4.8 64.6 1.0 C2 A:J5Z1001 4.9 59.7 1.0 CZ A:PHE227 4.9 51.5 1.0 CA A:GLY535 4.9 68.4 1.0 CD1 A:LEU172 5.0 74.7 1.0

Fluorine binding site 2 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74


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 Bound with Triazolopyrimidine-Based Inhibitor DSM74 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:61.4 occ:1.00 F23 A:J5Z1001 0.0 61.4 1.0 C8 A:J5Z1001 1.3 60.1 1.0 F22 A:J5Z1001 2.0 60.7 1.0 F24 A:J5Z1001 2.1 59.6 1.0 C9 A:J5Z1001 2.3 59.5 1.0 C4 A:J5Z1001 2.9 58.6 1.0 C10 A:J5Z1001 3.4 59.2 1.0 CD1 A:LEU240 3.5 49.2 1.0 CE2 A:PHE227 3.9 51.7 1.0 CZ A:PHE227 4.1 51.5 1.0 C3 A:J5Z1001 4.2 58.9 1.0 CD2 A:LEU531 4.4 62.6 1.0 C1 A:J5Z1001 4.6 58.9 1.0 CG1 A:ILE237 4.7 49.5 1.0 CD1 A:LEU197 4.7 60.4 1.0 CG A:LEU240 4.9 49.8 1.0 C2 A:J5Z1001 4.9 59.7 1.0

Fluorine binding site 3 out of 3 in the Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Triazolopyrimidine-Based Inhibitor DSM74


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 Bound with Triazolopyrimidine-Based Inhibitor DSM74 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:59.6 occ:1.00 F24 A:J5Z1001 0.0 59.6 1.0 C8 A:J5Z1001 1.3 60.1 1.0 F23 A:J5Z1001 2.1 61.4 1.0 F22 A:J5Z1001 2.1 60.7 1.0 C9 A:J5Z1001 2.3 59.5 1.0 C4 A:J5Z1001 3.0 58.6 1.0 C10 A:J5Z1001 3.3 59.2 1.0 CE A:MET536 3.6 70.2 1.0 CD1 A:LEU197 3.8 60.4 1.0 CB A:PHE188 3.8 59.6 1.0 SD A:MET536 3.9 72.1 1.0 CG A:PHE188 4.2 60.6 1.0 CD2 A:PHE188 4.3 61.3 1.0 C3 A:J5Z1001 4.3 58.9 1.0 CD1 A:LEU240 4.5 49.2 1.0 C1 A:J5Z1001 4.5 58.9 1.0 O A:PHE188 4.8 58.4 1.0 CA A:PHE188 4.8 59.4 1.0 C2 A:J5Z1001 4.9 59.7 1.0 C A:PHE188 4.9 58.8 1.0

X.Deng, R.Gujjar, F.El Mazouni, W.Kaminsky, N.A.Malmquist, E.J.Goldsmith, P.K.Rathod, M.A.Phillips. Structural Plasticity of Malaria Dihydroorotate Dehydrogenase Allows Selective Binding of Diverse Chemical Scaffolds. J.Biol.Chem. V. 284 26999 2009.
ISSN: ISSN 0021-9258
PubMed: 19640844
DOI: 10.1074/JBC.M109.028589