Chlorine in PDB 8cpi: Crystal Structure of Ppar Gamma (Pparg) in Complex with Wy-14643

The structure of Crystal Structure of Ppar Gamma (Pparg) in Complex with Wy-14643, PDB code: 8cpi was solved by A.Chaikuad, 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)	46.38 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.595, 65.595, 157.264, 90, 90, 90
R / Rfree (%)	22.2 / 28.2

The binding sites of Chlorine atom in the Crystal Structure of Ppar Gamma (Pparg) in Complex with Wy-14643 (pdb code 8cpi). 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 Wy-14643, PDB code: 8cpi:
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 Wy-14643


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 Wy-14643 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:127.3 occ:1.00 CL6 A:WY1501 0.0 127.3 1.0 C6 A:WY1501 1.7 101.9 1.0 N1 A:WY1501 2.6 94.4 1.0 C5 A:WY1501 2.7 88.0 1.0 SD A:MET364 3.0 77.7 1.0 CD A:LYS367 3.1 64.6 1.0 CE A:LYS367 3.6 65.5 1.0 CA A:MET364 3.6 59.3 1.0 CG A:LYS367 3.7 55.2 1.0 O A:PHE363 3.7 66.8 1.0 C2 A:WY1501 3.8 91.4 1.0 CG A:MET364 3.8 75.7 1.0 C4 A:WY1501 3.9 84.3 1.0 CB A:MET364 4.0 64.2 1.0 CE A:MET364 4.0 84.3 1.0 CD2 A:LEU330 4.0 50.2 1.0 CD1 A:PHE363 4.1 70.5 1.0 CB A:LYS367 4.1 49.7 1.0 C A:PHE363 4.3 62.0 1.0 NZ A:LYS367 4.3 73.7 1.0 N A:MET364 4.4 62.3 1.0 CE1 A:PHE363 4.4 69.6 1.0 N3 A:WY1501 4.4 90.0 1.0 CE1 A:TYR327 4.6 65.2 1.0 O A:MET364 4.7 53.0 1.0 C A:MET364 4.7 57.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ppar Gamma (Pparg) in Complex with Wy-14643


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 Wy-14643 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:121.0 occ:1.00 CL6 A:WY1502 0.0 121.0 1.0 C6 A:WY1502 1.7 108.5 1.0 N1 A:WY1502 2.6 99.1 1.0 C5 A:WY1502 2.7 102.5 1.0 SD A:MET348 3.5 61.8 1.0 CD1 A:ILE249 3.6 59.5 1.0 CD1 A:ILE341 3.6 61.2 1.0 CD2 A:LEU255 3.8 58.2 1.0 C2 A:WY1502 3.8 108.0 1.0 C4 A:WY1502 4.0 107.3 1.0 CE A:MET348 4.1 70.7 1.0 CG1 A:ILE281 4.3 56.1 1.0 N3 A:WY1502 4.4 109.4 1.0 CG A:MET348 4.7 52.2 1.0 CD1 A:ILE281 4.7 55.2 1.0 CG2 A:ILE249 4.8 49.5 1.0 CG1 A:ILE249 4.9 58.2 1.0 CG2 A:ILE281 4.9 53.4 1.0 CB A:MET348 5.0 50.0 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