Fluorine in PDB 7p4e: Crystal Structure of Ppargamma in Complex with Compound FL217

The structure of Crystal Structure of Ppargamma in Complex with Compound FL217, PDB code: 7p4e was solved by X.Ni, F.Lillich, 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)	44.60 / 2.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.013, 63.013, 167.621, 90, 90, 90
R / Rfree (%)	22.9 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of Ppargamma in Complex with Compound FL217 (pdb code 7p4e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Ppargamma in Complex with Compound FL217, PDB code: 7p4e:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Ppargamma in Complex with Compound FL217


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 FL217 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:86.0 occ:1.00 F3 A:5IV501 0.0 86.0 1.0 C19 A:5IV501 1.3 92.7 1.0 F2 A:5IV501 2.1 92.5 1.0 F1 A:5IV501 2.2 86.2 1.0 C18 A:5IV501 2.4 89.8 1.0 C20 A:5IV501 2.7 94.0 1.0 SD A:MET364 3.0 94.8 1.0 CE A:MET364 3.3 81.7 1.0 CG A:MET364 3.6 88.5 1.0 C17 A:5IV501 3.7 82.8 1.0 SG A:CYS285 4.0 95.6 1.0 C21 A:5IV501 4.0 99.8 1.0 CG1 A:VAL339 4.2 53.9 1.0 C16 A:5IV501 4.4 89.3 1.0 N1 A:5IV501 4.5 96.2 1.0 CD1 A:LEU353 4.6 64.9 1.0 CG2 A:VAL339 4.7 52.9 1.0 C26 A:5IV501 4.7 86.5 1.0 CD2 A:LEU330 4.8 67.2 1.0 N2 A:5IV501 4.8 108.0 1.0 C25 A:5IV501 4.9 86.5 1.0 CB A:MET364 4.9 82.0 1.0 CB A:VAL339 5.0 51.2 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Ppargamma in Complex with Compound FL217


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 FL217 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:92.5 occ:1.00 F2 A:5IV501 0.0 92.5 1.0 C19 A:5IV501 1.3 92.7 1.0 F3 A:5IV501 2.1 86.0 1.0 F1 A:5IV501 2.1 86.2 1.0 C18 A:5IV501 2.4 89.8 1.0 C17 A:5IV501 2.9 82.8 1.0 C16 A:5IV501 2.9 89.3 1.0 N1 A:5IV501 3.3 96.2 1.0 C20 A:5IV501 3.5 94.0 1.0 CG2 A:VAL339 3.5 52.9 1.0 CG2 A:ILE341 3.7 69.5 1.0 CG1 A:VAL339 3.8 53.9 1.0 CD1 A:LEU330 3.9 64.5 1.0 C26 A:5IV501 4.2 86.5 1.0 CB A:VAL339 4.2 51.2 1.0 C A:5IV501 4.3 103.4 1.0 O A:LEU340 4.4 63.0 1.0 CE A:MET364 4.6 81.7 1.0 C21 A:5IV501 4.6 99.8 1.0 CD2 A:LEU330 4.7 67.2 1.0 O A:5IV501 4.7 98.4 1.0 CG A:LEU330 4.8 62.4 1.0 SD A:MET364 4.8 94.8 1.0 SG A:CYS285 4.8 95.6 1.0 C25 A:5IV501 4.9 86.5 1.0 CB A:ILE341 5.0 70.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Ppargamma in Complex with Compound FL217


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 FL217 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:86.2 occ:1.00 F1 A:5IV501 0.0 86.2 1.0 C19 A:5IV501 1.4 92.7 1.0 F2 A:5IV501 2.1 92.5 1.0 F3 A:5IV501 2.2 86.0 1.0 C18 A:5IV501 2.4 89.8 1.0 N1 A:5IV501 2.8 96.2 1.0 SG A:CYS285 3.0 95.6 1.0 C17 A:5IV501 3.2 82.8 1.0 C16 A:5IV501 3.3 89.3 1.0 C20 A:5IV501 3.3 94.0 1.0 CG2 A:ILE341 3.7 69.5 1.0 C2 A:5IV501 3.7 110.7 1.0 C A:5IV501 3.8 103.4 1.0 C1 A:5IV501 4.2 106.2 1.0 C26 A:5IV501 4.5 86.5 1.0 C21 A:5IV501 4.6 99.8 1.0 CB A:CYS285 4.6 97.4 1.0 O A:5IV501 4.7 98.4 1.0 CG1 A:VAL339 4.7 53.9 1.0 C3 A:5IV501 4.8 111.2 1.0 CB A:ILE341 4.9 70.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Ppargamma in Complex with Compound FL217


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Ppargamma in Complex with Compound FL217 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:145.2 occ:1.00 F A:5IV501 0.0 145.2 1.0 C8 A:5IV501 1.4 159.3 1.0 C9 A:5IV501 2.3 157.3 1.0 C7 A:5IV501 2.4 157.2 1.0 C10 A:5IV501 3.6 151.0 1.0 C6 A:5IV501 3.6 147.2 1.0 C11 A:5IV501 4.1 143.3 1.0 O A:GLY258 4.1 120.5 1.0 OG A:SER342 4.6 101.7 1.0 C5 A:5IV501 4.9 132.9 1.0 C12 A:5IV501 4.9 124.6 1.0

F.F.Lillich, S.Willems, X.Ni, W.Kilu, C.Borkowsky, M.Brodsky, J.S.Kramer, S.Brunst, V.Hernandez-Olmos, J.Heering, S.Schierle, R.I.Kestner, F.M.Mayser, M.Helmstadter, T.Gobel, L.Weizel, D.Namgaladze, A.Kaiser, D.Steinhilber, W.Pfeilschifter, A.S.Kahnt, A.Proschak, A.Chaikuad, S.Knapp, D.Merk, E.Proschak. Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor Gamma Agonists/Soluble Epoxide Hydrolase Inhibitors. J.Med.Chem. V. 64 17259 2021.
ISSN: ISSN 0022-2623
PubMed: 34818007
DOI: 10.1021/ACS.JMEDCHEM.1C01331