Chlorine in PDB 8aty: Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1).

The structure of Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1)., PDB code: 8aty was solved by A.Chaikuad, J.Pollinger, D.Merk, S.Knapp, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.30 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.331, 65.331, 156.041, 90, 90, 90
R / Rfree (%)	17.6 / 20.1

The binding sites of Chlorine atom in the Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1). (pdb code 8aty). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1)., PDB code: 8aty:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:41.1 occ:1.00 CL A:O7O501 0.0 41.1 1.0 C A:O7O501 1.7 35.4 1.0 N A:O7O501 2.6 34.2 1.0 C15 A:O7O501 2.7 31.1 1.0 CG A:LYS367 3.5 30.2 1.0 CE A:LYS367 3.5 38.4 1.0 CG A:MET364 3.6 39.3 1.0 CD A:LYS367 3.6 34.8 1.0 CD2 A:LEU330 3.6 27.4 1.0 C1 A:O7O501 3.8 36.7 1.0 CE1 A:TYR327 3.9 33.4 1.0 C4 A:O7O501 4.0 32.5 1.0 CB A:LYS367 4.0 29.3 1.0 CA A:MET364 4.0 30.9 1.0 O A:PHE363 4.0 36.6 1.0 CB A:MET364 4.2 31.7 1.0 CE A:MET364 4.2 38.5 1.0 NZ A:LYS367 4.3 39.4 1.0 CD1 A:TYR327 4.4 29.1 1.0 N1 A:O7O501 4.4 31.7 1.0 SD A:MET364 4.5 38.8 1.0 C A:PHE363 4.7 35.5 1.0 CZ A:TYR327 4.7 35.1 1.0 CD1 A:PHE363 4.7 34.0 1.0 N A:MET364 4.7 31.5 1.0 O A:MET364 4.9 29.0 1.0 C A:MET364 5.0 30.6 1.0 OH A:TYR327 5.0 34.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ppar Gamma (Pparg) in Complex with JP85 (Compound 1). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:49.0 occ:1.00 CL A:O7O502 0.0 49.0 1.0 C A:O7O502 1.7 43.2 1.0 N A:O7O502 2.6 40.2 1.0 C15 A:O7O502 2.7 45.2 1.0 SD A:MET348 3.4 35.2 1.0 CE A:MET348 3.7 38.6 1.0 CD1 A:LEU255 3.8 37.2 1.0 CD1 A:ILE249 3.8 34.2 1.0 C1 A:O7O502 3.8 46.7 1.0 CD1 A:ILE341 3.9 36.7 1.0 C4 A:O7O502 4.0 49.8 1.0 CG1 A:ILE281 4.1 32.9 1.0 CD1 A:ILE262 4.2 49.9 1.0 N1 A:O7O502 4.4 42.2 1.0 CD1 A:ILE281 4.5 32.5 1.0 CG2 A:ILE281 4.6 31.1 1.0 CG A:MET348 4.6 30.2 1.0 CB A:ILE281 4.9 31.1 1.0 CB A:MET348 4.9 28.5 1.0 CG2 A:ILE249 4.9 31.9 1.0 C2 A:O7O502 5.0 52.0 1.0

S.Arifi, J.A.Marschner, J.Pollinger, L.Isigkeit, P.Heitel, A.Kaiser, L.Obeser, G.Hofner, E.Proschak, S.Knapp, A.Chaikuad, J.Heering, D.Merk. Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical Ppar Gamma Modulation. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37385602
DOI: 10.1021/JACS.3C03417