Fluorine in PDB 6kxy: Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B)

The structure of Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B), PDB code: 6kxy was solved by T.Yoshida, K.Tachibana, H.Oki, M.Doi, S.Fukuda, T.Yuzuriha, R.Tabata, K.Ishimoto, K.Kawahara, T.Ohkubo, H.Miyachi, T.Doi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.68 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.548, 61.203, 103.369, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 25.7

The binding sites of Fluorine atom in the Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B) (pdb code 6kxy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B), PDB code: 6kxy:

Fluorine binding site 1 out of 1 in the Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound B) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.6 occ:1.00 F23 A:T06501 0.0 50.6 1.0 C22 A:T06501 1.4 44.1 1.0 C21 A:T06501 2.4 44.8 1.0 C24 A:T06501 2.4 50.5 1.0 CD1 A:LEU347 3.0 47.3 1.0 CG2 A:ILE272 3.3 47.8 1.0 CD2 A:LEU344 3.5 38.7 1.0 C20 A:T06501 3.6 44.7 1.0 C25 A:T06501 3.7 37.9 1.0 CB A:ILE272 3.9 50.2 1.0 O A:PHE351 4.0 47.7 1.0 O A:HOH641 4.2 39.0 1.0 C26 A:T06501 4.2 47.4 1.0 CB A:PHE351 4.4 43.7 1.0 CD1 A:ILE272 4.4 37.5 1.0 CG A:LEU347 4.5 57.0 1.0 C A:PHE351 4.7 50.7 1.0 CG1 A:ILE272 4.8 48.6 1.0 CG A:LEU344 4.9 47.4 1.0 O A:GLU269 5.0 51.1 1.0

T.Yoshida, H.Oki, M.Doi, S.Fukuda, T.Yuzuriha, R.Tabata, K.Ishimoto, K.Kawahara, T.Ohkubo, H.Miyachi, T.Doi, K.Tachibana. Structural Basis For Ppar Alpha Activation By 1H-Pyrazolo-[3,4-B]Pyridine Derivatives. Sci Rep V. 10 7623 2020.
ISSN: ESSN 2045-2322
PubMed: 32376995
DOI: 10.1038/S41598-020-64527-X