Chlorine in PDB 6kxx: Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound A)

The structure of Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound A), PDB code: 6kxx 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)	29.30 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.060, 60.681, 100.342, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.6

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Ppar Alpha Ligand Binding Domain in Complex with A Synthetic Agonist (Compound A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:38.8 occ:1.00 CL A:T02501 0.0 38.8 1.0 C19 A:T02501 1.8 30.8 1.0 C18 A:T02501 2.8 37.8 1.0 C21 A:T02501 2.8 30.9 1.0 CD1 A:LEU347 3.3 42.4 1.0 CG2 A:ILE272 3.6 29.0 1.0 O A:PHE351 3.8 40.3 1.0 CD2 A:LEU344 4.0 29.3 1.0 CB A:PHE351 4.0 34.7 1.0 CB A:ILE272 4.1 35.8 1.0 O A:HOH635 4.2 32.8 1.0 C17 A:T02501 4.2 34.9 1.0 C22 A:T02501 4.2 34.8 1.0 CD1 A:ILE272 4.3 29.0 1.0 C A:PHE351 4.4 45.1 1.0 O A:GLU269 4.5 39.5 1.0 CG A:LEU347 4.7 40.7 1.0 C23 A:T02501 4.7 34.4 1.0 CA A:PHE351 4.7 42.0 1.0 CG1 A:ILE272 4.8 29.3 1.0 CA A:GLU269 4.8 36.7 1.0 CG A:PHE351 4.9 39.8 1.0 CB A:LEU347 5.0 41.8 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