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

The structure of Crystal Structure of Ppar Gamma (Pparg) in Complex with Wy-14643 (Inactive Form), PDB code: 8cph 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)	44.54 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.521, 63.355, 168.355, 90, 90, 90
R / Rfree (%)	21.6 / 26.3

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


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 (Inactive Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:116.9 occ:1.00 CL6 A:WY1501 0.0 116.9 1.0 C6 A:WY1501 1.7 97.2 1.0 N1 A:WY1501 2.6 95.4 1.0 C5 A:WY1501 2.7 89.0 1.0 OG A:SER289 3.5 92.7 1.0 C2 A:WY1501 3.8 101.2 1.0 CB A:CYS285 3.9 79.7 1.0 C4 A:WY1501 4.0 87.9 1.0 O A:CYS285 4.1 90.0 1.0 CZ A:PHE363 4.4 95.0 1.0 N3 A:WY1501 4.4 96.0 1.0 CE2 A:PHE363 4.5 99.3 1.0 CA A:CYS285 4.5 84.8 1.0 SG A:CYS285 4.6 88.2 1.0 C A:CYS285 4.6 84.0 1.0 CG2 A:ILE326 4.7 63.7 1.0 CD2 A:LEU330 4.8 67.2 1.0 CB A:SER289 4.9 83.6 1.0 SD A:MET364 5.0 81.8 1.0

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


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 (Inactive Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:133.0 occ:1.00 CL6 B:WY1501 0.0 133.0 1.0 C6 B:WY1501 1.7 126.7 1.0 N1 B:WY1501 2.6 115.6 1.0 C5 B:WY1501 2.7 119.5 1.0 OG B:SER289 3.6 101.9 1.0 C2 B:WY1501 3.8 127.3 1.0 CB B:CYS285 3.9 98.2 1.0 C4 B:WY1501 4.0 111.1 1.0 CZ B:PHE363 4.2 125.3 1.0 CE2 B:PHE363 4.3 130.0 1.0 O B:CYS285 4.3 104.0 1.0 N3 B:WY1501 4.4 119.7 1.0 SG B:CYS285 4.5 97.5 1.0 CA B:CYS285 4.6 100.0 1.0 C B:CYS285 4.7 105.8 1.0 CD2 B:LEU330 4.8 77.7 1.0 SD B:MET364 4.8 89.6 1.0 CG2 B:ILE326 4.9 73.8 1.0 CB B:SER289 5.0 101.0 1.0 CE1 B:HIS449 5.0 125.8 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