Fluorine in PDB 6lp8: Crystal Structure of Human Dhodh in Complex with Inhibitor 1243

All present enzymatic activity of Crystal Structure of Human Dhodh in Complex with Inhibitor 1243:
1.3.5.2;

The structure of Crystal Structure of Human Dhodh in Complex with Inhibitor 1243, PDB code: 6lp8 was solved by Q.Chen, Y.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.26 / 1.79
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.558, 90.558, 122.427, 90.00, 90.00, 120.00
R / Rfree (%)	15.7 / 17.4

The structure of Crystal Structure of Human Dhodh in Complex with Inhibitor 1243 also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Dhodh in Complex with Inhibitor 1243 (pdb code 6lp8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Dhodh in Complex with Inhibitor 1243, PDB code: 6lp8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 1243


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Dhodh in Complex with Inhibitor 1243 within 5.0Å range: probe atom residue distance (Å) B Occ A:F409 b:21.5 occ:1.00 F15 A:B6O409 0.0 21.5 1.0 C14 A:B6O409 1.3 19.7 1.0 C16 A:B6O409 2.3 19.9 1.0 C13 A:B6O409 2.4 19.3 1.0 H131 A:B6O409 2.6 23.1 1.0 HD3 A:PRO364 2.7 24.9 1.0 HG A:LEU359 2.7 35.2 1.0 H211 A:B6O409 2.8 21.2 1.0 C20 A:B6O409 2.9 19.3 1.0 C21 A:B6O409 3.0 17.7 1.0 HA2 A:GLY363 3.1 25.7 1.0 HB1 A:ALA59 3.5 20.5 1.0 C17 A:B6O409 3.6 22.1 1.0 O A:LEU359 3.6 23.4 1.0 CD A:PRO364 3.6 20.7 1.0 C12 A:B6O409 3.6 22.4 1.0 CG A:LEU359 3.7 29.3 1.0 HG3 A:PRO364 3.7 26.1 1.0 HB2 A:ALA59 3.9 20.5 1.0 HD11 A:LEU359 3.9 26.0 1.0 C25 A:B6O409 4.0 22.6 1.0 HD12 A:LEU359 4.0 26.0 1.0 CA A:GLY363 4.0 21.4 1.0 HE1 A:MET43 4.1 32.4 1.0 C19 A:B6O409 4.1 18.6 1.0 CD1 A:LEU359 4.1 21.7 1.0 CB A:ALA59 4.1 17.1 1.0 CG A:PRO364 4.2 21.7 1.0 C22 A:B6O409 4.2 22.8 1.0 N A:PRO364 4.2 18.8 1.0 HD2 A:PRO364 4.3 24.9 1.0 C A:LEU359 4.3 24.9 1.0 HE2 A:MET43 4.3 32.4 1.0 HD21 A:LEU359 4.3 29.2 1.0 HA3 A:GLY363 4.4 25.7 1.0 H251 A:B6O409 4.4 27.1 1.0 C A:GLY363 4.4 17.2 1.0 CD2 A:LEU359 4.5 24.4 1.0 HA A:THR360 4.5 31.7 1.0 CB A:LEU359 4.5 25.1 1.0 HD23 A:LEU359 4.6 29.2 1.0 HB3 A:LEU359 4.6 30.1 1.0 CE A:MET43 4.6 27.0 1.0 O6 A:B6O409 4.6 18.4 1.0 HG2 A:PRO364 4.7 26.1 1.0 HA A:ALA59 4.7 20.4 1.0 F18 A:B6O409 4.7 23.9 1.0 H A:GLY363 4.8 24.1 1.0 H221 A:B6O409 4.8 27.3 1.0 HE1 A:PHE98 4.8 19.9 1.0 HA A:LEU359 4.8 24.0 1.0 N11 A:B6O409 4.8 21.0 1.0 CA A:LEU359 4.8 20.0 1.0 HB3 A:ALA59 4.8 20.5 1.0 HZ A:PHE98 4.9 19.6 1.0 N A:GLY363 5.0 20.1 1.0 C24 A:B6O409 5.0 25.1 1.0 HA A:PRO364 5.0 24.3 1.0 HE3 A:MET111 5.0 26.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 1243


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Dhodh in Complex with Inhibitor 1243 within 5.0Å range: probe atom residue distance (Å) B Occ A:F409 b:23.9 occ:1.00 F18 A:B6O409 0.0 23.9 1.0 C17 A:B6O409 1.3 22.1 1.0 C19 A:B6O409 2.3 18.6 1.0 C16 A:B6O409 2.3 19.9 1.0 H191 A:B6O409 2.5 22.3 1.0 H251 A:B6O409 2.7 27.1 1.0 HD12 A:LEU46 2.7 54.9 1.0 C20 A:B6O409 2.8 19.3 1.0 C25 A:B6O409 2.9 22.6 1.0 HD2 A:PHE62 3.1 36.7 1.0 HD13 A:LEU46 3.3 54.9 1.0 CD1 A:LEU46 3.4 45.8 1.0 HA A:ALA59 3.4 20.4 1.0 HE2 A:PHE62 3.5 41.2 1.0 HD23 A:LEU58 3.5 32.9 1.0 C14 A:B6O409 3.6 19.7 1.0 C12 A:B6O409 3.6 22.4 1.0 HB2 A:ALA59 3.6 20.5 1.0 HG A:LEU58 3.7 33.0 1.0 HD11 A:LEU46 3.7 54.9 1.0 CD2 A:PHE62 3.8 30.6 1.0 C21 A:B6O409 3.9 17.7 1.0 CE2 A:PHE62 3.9 34.4 1.0 CA A:ALA59 4.1 17.0 1.0 HB3 A:LEU58 4.1 27.5 1.0 C13 A:B6O409 4.1 19.3 1.0 C24 A:B6O409 4.1 25.1 1.0 HE1 A:MET43 4.1 32.4 1.0 N A:ALA59 4.2 18.0 1.0 CD2 A:LEU58 4.2 27.4 1.0 H A:ALA59 4.3 21.6 1.0 CB A:ALA59 4.3 17.1 1.0 H281 A:B6O409 4.3 33.1 1.0 H211 A:B6O409 4.3 21.2 1.0 CG A:LEU58 4.3 27.5 1.0 HD21 A:LEU58 4.4 32.9 1.0 HD22 A:LEU46 4.5 59.1 1.0 O A:ALA55 4.5 18.2 1.0 H283 A:B6O409 4.5 33.1 1.0 C A:LEU58 4.6 20.8 1.0 HB1 A:ALA59 4.6 20.5 1.0 F15 A:B6O409 4.7 21.5 1.0 CB A:LEU58 4.7 22.9 1.0 CG A:LEU46 4.7 54.5 1.0 N11 A:B6O409 4.7 21.0 1.0 C28 A:B6O409 4.7 27.6 1.0 C22 A:B6O409 4.8 22.8 1.0 N26 A:B6O409 4.8 27.4 1.0 HD21 A:LEU46 4.8 59.1 1.0 HB2 A:PHE62 4.9 26.4 1.0 O A:LEU58 4.9 19.7 1.0 C23 A:B6O409 4.9 24.6 1.0 HB3 A:LEU46 4.9 41.8 1.0 CD2 A:LEU46 4.9 49.3 1.0 CG A:PHE62 5.0 27.8 1.0

Z.Zuo, X.Liu, X.Qian, T.Zeng, N.Sang, H.Liu, Y.Zhou, L.Tao, X.Zhou, N.Su, Y.Yu, Q.Chen, Y.Luo, Y.Zhao. Bifunctional Naphtho[2,3- D ][1,2,3]Triazole-4,9-Dione Compounds Exhibit Antitumor Effects in Vitro and in Vivo By Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem. V. 63 7633 2020.
ISSN: ISSN 0022-2623
PubMed: 32496056
DOI: 10.1021/ACS.JMEDCHEM.0C00512