Chlorine in PDB 8b8z: Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E)

The structure of Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E), PDB code: 8b8z 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)	49.17 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.802, 85.667, 120.076, 90, 90, 90
R / Rfree (%)	19.6 / 24.8

The binding sites of Chlorine atom in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E) (pdb code 8b8z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E), PDB code: 8b8z:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E)


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 7E) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:57.0 occ:1.00 CL16 A:Q331001 0.0 57.0 1.0 C15 A:Q331001 1.7 59.5 1.0 C17 A:Q331001 2.7 59.0 1.0 C14 A:Q331001 2.7 54.5 1.0 CL1 A:Q331001 3.0 60.6 1.0 CD2 A:LEU353 3.8 38.8 1.0 C10 A:Q331001 4.0 60.5 1.0 C12 A:Q331001 4.0 55.1 1.0 CZ A:PHE363 4.0 61.5 1.0 CD1 A:LEU353 4.1 38.1 1.0 CG A:MET364 4.2 37.7 1.0 CG2 A:ILE281 4.3 42.7 1.0 CE A:MET364 4.5 38.8 1.0 SD A:MET348 4.5 52.5 1.0 C11 A:Q331001 4.5 58.2 1.0 SD A:MET364 4.5 40.7 1.0 CG A:LEU353 4.5 37.8 1.0 CG1 A:VAL339 4.6 32.6 1.0 CB A:ALA285 4.6 40.3 1.0 CE2 A:PHE363 4.6 63.4 1.0 CG2 A:ILE341 4.7 42.5 1.0 CE1 A:PHE363 4.8 67.1 1.0 CE A:MET348 4.9 47.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E)


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 Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:60.6 occ:1.00 CL1 A:Q331001 0.0 60.6 1.0 C17 A:Q331001 1.7 59.0 1.0 C15 A:Q331001 2.6 59.5 1.0 C10 A:Q331001 2.7 60.5 1.0 CL16 A:Q331001 3.0 57.0 1.0 N3 A:Q331001 3.1 51.7 1.0 C2 A:Q331001 3.2 55.2 1.0 CE A:MET364 3.6 38.8 1.0 CD2 A:LEU330 3.8 44.9 1.0 C14 A:Q331001 4.0 54.5 1.0 C11 A:Q331001 4.0 58.2 1.0 O1 A:Q331001 4.1 62.0 1.0 C4 A:Q331001 4.2 48.6 1.0 SD A:MET364 4.2 40.7 1.0 CG2 A:VAL339 4.4 31.0 1.0 CG1 A:VAL339 4.4 32.6 1.0 C12 A:Q331001 4.5 55.1 1.0 CG2 A:ILE341 4.6 42.5 1.0 CB A:ALA285 4.7 40.3 1.0 C5 A:Q331001 4.9 55.8 1.0 CG A:MET364 5.0 37.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:75.5 occ:1.00 CL16 B:Q331001 0.0 75.5 1.0 C15 B:Q331001 1.7 77.4 1.0 C14 B:Q331001 2.6 74.3 1.0 C17 B:Q331001 2.8 76.3 1.0 CL1 B:Q331001 3.2 86.8 1.0 CD2 B:LEU353 3.7 45.2 1.0 C12 B:Q331001 3.9 77.8 1.0 SD B:MET348 3.9 66.2 1.0 CG2 B:ILE281 4.0 63.0 1.0 CD1 B:LEU353 4.0 42.7 1.0 C10 B:Q331001 4.0 79.9 1.0 CZ B:PHE363 4.4 81.9 1.0 CG B:MET364 4.4 53.6 1.0 C11 B:Q331001 4.5 79.0 1.0 CG B:LEU353 4.5 43.3 1.0 CG1 B:VAL339 4.5 38.4 1.0 CG2 B:ILE341 4.6 58.2 1.0 SD B:MET364 4.7 57.3 1.0 CE1 B:PHE363 5.0 86.2 1.0 CB B:ALA285 5.0 50.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Mutant Pparg (C313A) and NCOR2 with An Inverse Agonist (Compound 7E) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:86.8 occ:1.00 CL1 B:Q331001 0.0 86.8 1.0 C17 B:Q331001 1.7 76.3 1.0 C10 B:Q331001 2.7 79.9 1.0 C15 B:Q331001 2.7 77.4 1.0 C2 B:Q331001 3.1 80.7 1.0 CL16 B:Q331001 3.2 75.5 1.0 O1 B:Q331001 3.3 75.3 1.0 SD B:MET364 3.4 57.3 1.0 CE B:MET364 3.7 59.5 1.0 C11 B:Q331001 4.0 79.0 1.0 C14 B:Q331001 4.0 74.3 1.0 N3 B:Q331001 4.0 76.0 1.0 CD2 B:LEU330 4.3 55.8 1.0 CD1 B:LEU330 4.3 50.5 1.0 CG B:MET364 4.4 53.6 1.0 C12 B:Q331001 4.4 77.8 1.0 CB B:ALA285 4.4 50.0 1.0 CG2 B:VAL339 4.7 39.5 1.0 CG B:LEU330 4.8 50.4 1.0 CG1 B:VAL339 4.8 38.4 1.0 CE1 B:PHE363 4.9 86.2 1.0 C4 B:Q331001 5.0 73.2 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