Fluorine in PDB 7a7h: Crystal Structure of Ppargamma in Complex with Compound TK90

The structure of Crystal Structure of Ppargamma in Complex with Compound TK90, PDB code: 7a7h was solved by X.Ni, T.Kirchner, E.Proschak, A.Chaikuad, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.11 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.325, 62.325, 167.629, 90, 90, 90
R / Rfree (%)	23.1 / 25.5

The binding sites of Fluorine atom in the Crystal Structure of Ppargamma in Complex with Compound TK90 (pdb code 7a7h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Ppargamma in Complex with Compound TK90, PDB code: 7a7h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Ppargamma in Complex with Compound TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ppargamma in Complex with Compound TK90 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:89.5 occ:1.00 F2 A:TK9501 0.0 89.5 1.0 C15 A:TK9501 1.3 86.6 1.0 F A:TK9501 2.1 86.7 1.0 F1 A:TK9501 2.2 78.9 1.0 C14 A:TK9501 2.4 78.7 1.0 C16 A:TK9501 2.7 84.2 1.0 CG2 A:ILE281 3.4 91.5 1.0 SD A:MET348 3.6 94.3 1.0 SG A:CYS285 3.6 88.8 1.0 C13 A:TK9501 3.7 81.4 1.0 CD2 A:LEU353 3.7 69.7 1.0 C17 A:TK9501 4.1 90.9 1.0 C12 A:TK9501 4.3 79.3 1.0 CD1 A:LEU353 4.4 64.5 1.0 O A:ILE281 4.5 93.1 1.0 CE A:MET348 4.6 94.6 1.0 CG A:LEU353 4.6 67.0 1.0 CB A:ILE281 4.6 95.3 1.0 C20 A:TK9501 4.8 85.3 1.0 N A:TK9501 4.8 75.4 1.0 C18 A:TK9501 4.8 101.7 1.0 CG A:MET348 4.9 82.4 1.0 CG2 A:ILE341 4.9 79.3 1.0 C19 A:TK9501 4.9 88.2 1.0 O3 A:TK9501 5.0 97.5 1.0 CB A:MET348 5.0 77.5 1.0 C A:ILE281 5.0 96.3 1.0 CG A:MET364 5.0 74.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Ppargamma in Complex with Compound TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ppargamma in Complex with Compound TK90 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:86.7 occ:1.00 F A:TK9501 0.0 86.7 1.0 C15 A:TK9501 1.3 86.6 1.0 F2 A:TK9501 2.1 89.5 1.0 F1 A:TK9501 2.1 78.9 1.0 C14 A:TK9501 2.4 78.7 1.0 C13 A:TK9501 3.1 81.4 1.0 CG1 A:VAL339 3.2 63.5 1.0 C12 A:TK9501 3.3 79.3 1.0 C16 A:TK9501 3.3 84.2 1.0 CG2 A:ILE341 3.6 79.3 1.0 CD1 A:LEU353 3.8 64.5 1.0 SD A:MET348 4.1 94.3 1.0 CB A:MET348 4.1 77.5 1.0 N A:TK9501 4.2 75.4 1.0 CD2 A:LEU353 4.3 69.7 1.0 CE A:MET364 4.4 67.5 1.0 C20 A:TK9501 4.4 85.3 1.0 C17 A:TK9501 4.5 90.9 1.0 CG A:MET348 4.6 82.4 1.0 CG A:LEU353 4.6 67.0 1.0 CB A:VAL339 4.6 60.3 1.0 SG A:CYS285 4.9 88.8 1.0 CG2 A:VAL339 4.9 62.1 1.0 CG A:MET364 5.0 74.2 1.0 C19 A:TK9501 5.0 88.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Ppargamma in Complex with Compound TK90


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Ppargamma in Complex with Compound TK90 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:78.9 occ:1.00 F1 A:TK9501 0.0 78.9 1.0 C15 A:TK9501 1.4 86.6 1.0 F A:TK9501 2.1 86.7 1.0 F2 A:TK9501 2.2 89.5 1.0 C14 A:TK9501 2.4 78.7 1.0 C12 A:TK9501 2.9 79.3 1.0 N A:TK9501 2.9 75.4 1.0 C13 A:TK9501 2.9 81.4 1.0 SG A:CYS285 3.0 88.8 1.0 C16 A:TK9501 3.5 84.2 1.0 CE A:MET364 3.5 67.5 1.0 SD A:MET364 3.6 72.6 1.0 CG A:MET364 3.8 74.2 1.0 C A:TK9501 4.2 76.8 1.0 C20 A:TK9501 4.3 85.3 1.0 CD1 A:LEU353 4.5 64.5 1.0 C2 A:TK9501 4.5 76.1 1.0 CD2 A:LEU353 4.6 69.7 1.0 CB A:CYS285 4.7 91.6 1.0 C17 A:TK9501 4.7 90.9 1.0 CG1 A:VAL339 4.7 63.5 1.0 C1 A:TK9501 4.9 73.1 1.0 C19 A:TK9501 5.0 88.2 1.0

M.Hartmann, S.I.Bibli, D.Tews, X.Ni, T.Kircher, J.S.Kramer, W.Kilu, J.Heering, V.Hernandez-Olmos, L.Weizel, G.K.E.Scriba, S.Krait, S.Knapp, A.Chaikuad, D.Merk, I.Fleming, P.Fischer-Posovszky, E.Proschak. Combined Cardioprotective and Adipocyte Browning Effects Promoted By the Eutomer of Dual Seh/Ppar Gamma Modulator. J.Med.Chem. V. 64 2815 2021.
ISSN: ISSN 0022-2623
PubMed: 33620196
DOI: 10.1021/ACS.JMEDCHEM.0C02063