Chlorine in PDB 8b91: Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1)

The structure of Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1), PDB code: 8b91 was solved by A.Friberg, D.L.Orsi, E.Pook, S.Siegel, C.T.Lemke, T.Stellfeld, V.Puetter, J.Goldstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.47 / 2.23
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.355, 86.134, 120.855, 90, 90, 90
R / Rfree (%)	20.2 / 22.8

The structure of Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1) also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1) (pdb code 8b91). 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 Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1), PDB code: 8b91:

Chlorine binding site 1 out of 1 in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-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 Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound Si-1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:65.4 occ:1.00 CL8 A:Q4O501 0.0 65.4 1.0 C4 A:Q4O501 1.7 58.1 1.0 C5 A:Q4O501 2.7 54.9 1.0 C3 A:Q4O501 2.7 56.3 1.0 C9 A:Q4O501 2.9 56.9 1.0 O10 A:Q4O501 3.0 55.0 1.0 CE A:MET364 3.4 36.5 1.0 SD A:MET364 3.5 38.1 1.0 N11 A:Q4O501 3.9 55.8 1.0 C6 A:Q4O501 3.9 54.3 1.0 C2 A:Q4O501 4.0 54.8 1.0 CD2 A:LEU330 4.1 36.0 1.0 CG1 A:VAL339 4.3 21.0 1.0 CG A:MET364 4.4 36.8 1.0 CG2 A:VAL339 4.4 23.9 1.0 C1 A:Q4O501 4.5 53.0 1.0 CD1 A:LEU330 4.6 36.5 1.0 C12 A:Q4O501 4.8 53.9 1.0 CB A:ALA285 4.8 38.4 1.0 CB A:VAL339 4.9 22.0 1.0 F7 A:Q4O501 5.0 60.6 1.0

D.L.Orsi, S.J.Ferrara, S.Siegel, A.Friberg, L.Bouche, E.Pook, P.Lienau, J.P.Bluck, C.T.Lemke, G.Akcay, T.Stellfeld, H.Meyer, V.Putter, S.J.Holton, D.Korr, I.Jerchel-Furau, C.Pantelidou, C.A.Strathdee, M.Meyerson, K.Eis, J.T.Goldstein. Discovery and Characterization of Orally Bioavailable 4-Chloro-6-Fluoroisophthalamides As Covalent Pparg Inverse-Agonists. Bioorg.Med.Chem. V. 78 17130 2022.
ISSN: ESSN 1464-3391
PubMed: 36542958
DOI: 10.1016/J.BMC.2022.117130