Chlorine in PDB 8b90: Crystal Structure of Pparg and NCOR2 with An Inverse Agonist (Compound 7D)

The structure of Crystal Structure of Pparg and NCOR2 with An Inverse Agonist (Compound 7D), PDB code: 8b90 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)	45.37 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.732, 85.562, 120.382, 90, 90, 90
R / Rfree (%)	20.9 / 27.4

The binding sites of Chlorine atom in the Crystal Structure of Pparg and NCOR2 with An Inverse Agonist (Compound 7D) (pdb code 8b90). 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 Pparg and NCOR2 with An Inverse Agonist (Compound 7D), PDB code: 8b90:

Chlorine binding site 1 out of 1 in the Crystal Structure of Pparg and NCOR2 with An Inverse Agonist (Compound 7D)


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 Pparg and NCOR2 with An Inverse Agonist (Compound 7D) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:62.4 occ:1.00 CL10 A:Q1R1001 0.0 62.4 1.0 C9 A:Q1R1001 1.7 65.4 1.0 C1 A:Q1R1001 2.7 60.7 1.0 C8 A:Q1R1001 2.7 63.2 1.0 CD2 A:LEU353 3.5 37.9 1.0 CG2 A:ILE281 3.9 44.6 1.0 C4 A:Q1R1001 3.9 64.2 1.0 C2 A:Q1R1001 3.9 59.4 1.0 CG A:MET364 4.1 37.0 1.0 CD1 A:LEU353 4.2 33.6 1.0 SD A:MET364 4.3 44.6 1.0 CB A:CYS285 4.4 48.5 1.0 C3 A:Q1R1001 4.4 60.4 1.0 CE A:MET348 4.5 46.7 1.0 CG A:LEU353 4.5 36.2 1.0 SD A:MET348 4.6 58.6 1.0 CE A:MET364 4.6 42.4 1.0 SG A:CYS285 4.8 63.4 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