Fluorine in PDB 6cjf: Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43

All present enzymatic activity of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43:
1.3.5.2;

The structure of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43, PDB code: 6cjf was solved by E.M.Petrunak, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.47 / 1.63
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.752, 51.527, 65.088, 89.15, 81.61, 76.44
R / Rfree (%)	16.3 / 18.9

The structure of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 (pdb code 6cjf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43, PDB code: 6cjf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:15.1 occ:1.00 F21 A:F54503 0.0 15.1 1.0 C20 A:F54503 1.4 10.2 1.0 C22 A:F54503 2.4 10.7 1.0 C19 A:F54503 2.4 9.6 1.0 CG1 A:VAL134 3.1 11.5 1.0 C18 A:F54503 3.6 8.9 1.0 C23 A:F54503 3.6 9.6 1.0 C7M A:FMN501 3.9 9.2 1.0 CG1 A:VAL143 4.0 9.9 1.0 C17 A:F54503 4.1 7.5 1.0 CB A:PRO52 4.2 12.2 1.0 O A:PRO52 4.3 11.7 1.0 CB A:VAL134 4.4 12.4 1.0 CG2 A:VAL143 4.6 9.6 1.0 C A:PRO52 4.7 12.9 1.0 CG2 A:VAL134 4.8 16.0 1.0 CB A:HIS56 4.8 10.6 1.0 C24 A:F54503 4.8 10.5 1.0 OH A:TYR356 4.8 10.2 1.0 CB A:VAL143 4.9 10.4 1.0 CA A:PRO52 4.9 10.6 1.0 ND1 A:HIS56 5.0 13.2 1.0

Fluorine binding site 2 out of 2 in the Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dihydroorotate Dehydrogenase Bound to 4-Quinoline Carboxylic Acid Inhibitor 43 within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:15.7 occ:1.00 F21 B:F54503 0.0 15.7 1.0 C20 B:F54503 1.4 10.7 1.0 C22 B:F54503 2.4 12.4 1.0 C19 B:F54503 2.4 12.7 1.0 CG1 B:VAL134 3.1 11.4 1.0 C18 B:F54503 3.6 11.1 1.0 C23 B:F54503 3.7 10.9 1.0 C7M B:FMN501 3.9 7.9 1.0 CG1 B:VAL143 4.1 8.6 1.0 C17 B:F54503 4.1 7.7 1.0 CB B:PRO52 4.2 11.9 1.0 O B:PRO52 4.3 10.3 1.0 CB B:VAL134 4.4 10.1 1.0 CG2 B:VAL143 4.6 8.3 1.0 C B:PRO52 4.7 11.8 1.0 CG2 B:VAL134 4.7 12.7 1.0 CB B:HIS56 4.7 10.2 1.0 OH B:TYR356 4.8 9.9 1.0 C24 B:F54503 4.8 8.8 1.0 ND1 B:HIS56 4.9 9.9 1.0 CA B:PRO52 4.9 11.6 1.0 CB B:VAL143 5.0 8.6 1.0

J.T.Madak, C.R.Cuthbertson, Y.Miyata, S.Tamura, E.M.Petrunak, J.A.Stuckey, Y.Han, M.He, D.Sun, H.D.Showalter, N.Neamati. Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids As Inhibitors of Dihydroorotate Dehydrogenase. J. Med. Chem. V. 61 5162 2018.
ISSN: ISSN 1520-4804
PubMed: 29727569
DOI: 10.1021/ACS.JMEDCHEM.7B01862