Fluorine in PDB 7w0g: Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11

The structure of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11, PDB code: 7w0g was solved by L.Dai, H.B.Sun, H.L.Yuan, Z.Q.Feng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.14 / 2.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.86, 93.201, 96.716, 90, 96.27, 90
R / Rfree (%)	19.9 / 23.7

The binding sites of Fluorine atom in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 (pdb code 7w0g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11, PDB code: 7w0g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:100.0 occ:1.00 F31 A:85B501 0.0 100.0 1.0 C30 A:85B501 1.4 75.5 1.0 F33 A:85B501 2.2 67.2 1.0 F32 A:85B501 2.2 85.7 1.0 O29 A:85B501 2.3 85.6 1.0 CD1 A:LEU219 3.1 79.9 1.0 CH2 A:TRP228 3.2 72.8 1.0 CZ3 A:TRP228 3.5 85.1 1.0 C1 A:85B501 3.6 61.2 1.0 CD A:ARG248 3.8 73.9 1.0 CD1 A:ILE213 3.9 68.9 1.0 CG A:ARG248 4.0 65.5 1.0 C6 A:85B501 4.1 49.2 1.0 CG A:LEU219 4.3 71.0 1.0 CZ2 A:TRP228 4.3 72.7 1.0 CD2 A:LEU219 4.3 74.2 1.0 CG2 A:VAL312 4.5 53.5 1.0 CB A:ARG248 4.5 46.7 1.0 CG2 A:ILE213 4.5 61.4 1.0 CE3 A:TRP228 4.7 82.0 1.0 NE A:ARG248 4.8 89.7 1.0 C2 A:85B501 4.8 56.7 1.0

Fluorine binding site 2 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:85.7 occ:1.00 F32 A:85B501 0.0 85.7 1.0 C30 A:85B501 1.4 75.5 1.0 F33 A:85B501 2.2 67.2 1.0 F31 A:85B501 2.2 100.0 1.0 O29 A:85B501 2.2 85.6 1.0 C1 A:85B501 2.8 61.2 1.0 C6 A:85B501 3.0 49.2 1.0 CB A:ARG248 3.1 46.7 1.0 CG A:ARG248 3.2 65.5 1.0 CG1 A:VAL245 3.7 44.9 1.0 CA A:VAL245 3.7 53.6 1.0 CD A:ARG248 3.8 73.9 1.0 CG2 A:VAL245 3.9 37.1 1.0 CB A:VAL245 4.0 51.5 1.0 C2 A:85B501 4.0 56.7 1.0 O A:VAL245 4.0 50.6 1.0 C5 A:85B501 4.3 49.7 1.0 C A:VAL245 4.4 51.9 1.0 CD1 A:LEU219 4.6 79.9 1.0 CA A:ARG248 4.6 48.4 1.0 CH2 A:TRP228 4.7 72.8 1.0 CD2 A:LEU219 4.8 74.2 1.0 N A:VAL245 4.8 45.9 1.0 O A:HIS244 5.0 51.5 1.0

Fluorine binding site 3 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:67.2 occ:1.00 F33 A:85B501 0.0 67.2 1.0 C30 A:85B501 1.4 75.5 1.0 F32 A:85B501 2.2 85.7 1.0 F31 A:85B501 2.2 100.0 1.0 O29 A:85B501 2.3 85.6 1.0 C6 A:85B501 2.6 49.2 1.0 C1 A:85B501 2.9 61.2 1.0 CG2 A:VAL312 3.3 53.5 1.0 CG1 A:VAL312 3.5 46.4 1.0 CB A:VAL312 4.0 50.2 1.0 C5 A:85B501 4.1 49.7 1.0 CG1 A:VAL245 4.3 44.9 1.0 CE2 A:PHE316 4.4 55.0 1.0 C2 A:85B501 4.4 56.7 1.0 CG2 A:ILE213 4.4 61.4 1.0 CG2 A:VAL245 4.6 37.1 1.0 CD1 A:ILE213 4.6 68.9 1.0 CD1 A:LEU219 4.8 79.9 1.0 CH2 A:TRP228 4.8 72.8 1.0 CD2 A:LEU317 4.9 35.8 1.0 CD2 A:PHE316 4.9 46.9 1.0 CB A:ILE213 4.9 61.4 1.0 CB A:VAL245 5.0 51.5 1.0

Fluorine binding site 4 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:84.6 occ:1.00 F31 B:85B501 0.0 84.6 1.0 C30 B:85B501 1.4 68.5 1.0 O29 B:85B501 2.2 87.8 1.0 F33 B:85B501 2.2 73.4 1.0 F32 B:85B501 2.2 70.6 1.0 CH2 B:TRP228 3.1 79.5 1.0 CD1 B:LEU219 3.1 74.6 1.0 CZ3 B:TRP228 3.3 86.1 1.0 CD B:ARG248 3.4 77.7 1.0 C1 B:85B501 3.5 70.0 1.0 CD1 B:ILE213 3.8 66.0 1.0 CG B:ARG248 3.9 73.1 1.0 C6 B:85B501 4.2 69.6 1.0 CZ2 B:TRP228 4.2 77.7 1.0 OE1 B:GLU223 4.3 84.7 1.0 CB B:ARG248 4.4 73.6 1.0 CG B:LEU219 4.5 68.8 1.0 CG2 B:VAL312 4.6 58.4 1.0 CE3 B:TRP228 4.6 92.1 1.0 NE B:ARG248 4.6 84.1 1.0 C2 B:85B501 4.7 62.6 1.0 CG2 B:ILE213 4.7 71.8 1.0 CD2 B:LEU219 4.8 60.4 1.0

Fluorine binding site 5 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:70.6 occ:1.00 F32 B:85B501 0.0 70.6 1.0 C30 B:85B501 1.4 68.5 1.0 F33 B:85B501 2.1 73.4 1.0 F31 B:85B501 2.2 84.6 1.0 O29 B:85B501 2.3 87.8 1.0 C6 B:85B501 2.8 69.6 1.0 C1 B:85B501 2.9 70.0 1.0 CG2 B:VAL312 3.2 58.4 1.0 CG1 B:VAL312 3.6 60.0 1.0 CB B:VAL312 4.0 66.7 1.0 C5 B:85B501 4.2 61.4 1.0 CD1 B:ILE213 4.3 66.0 1.0 CG2 B:ILE213 4.3 71.8 1.0 C2 B:85B501 4.4 62.6 1.0 CD1 B:LEU219 4.4 74.6 1.0 CG1 B:VAL245 4.5 57.8 1.0 CG2 B:VAL245 4.5 66.7 1.0 CE2 B:PHE316 4.6 75.5 1.0 CH2 B:TRP228 4.8 79.5 1.0 CB B:ILE213 4.8 59.5 1.0 CD2 B:PHE316 5.0 78.8 1.0

Fluorine binding site 6 out of 6 in the Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Ppar Delta Ligand Binding Domain in Complex with A Synthetic Agonist H11 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:73.4 occ:1.00 F33 B:85B501 0.0 73.4 1.0 C30 B:85B501 1.4 68.5 1.0 F32 B:85B501 2.1 70.6 1.0 F31 B:85B501 2.2 84.6 1.0 O29 B:85B501 2.3 87.8 1.0 C1 B:85B501 2.9 70.0 1.0 C6 B:85B501 3.0 69.6 1.0 CG B:ARG248 3.2 73.1 1.0 CB B:ARG248 3.3 73.6 1.0 CG2 B:VAL245 3.6 66.7 1.0 CD B:ARG248 3.6 77.7 1.0 CA B:VAL245 3.6 74.1 1.0 CG1 B:VAL245 3.6 57.8 1.0 CB B:VAL245 3.8 63.7 1.0 O B:VAL245 4.2 63.5 1.0 C2 B:85B501 4.2 62.6 1.0 CD1 B:LEU219 4.3 74.6 1.0 C5 B:85B501 4.4 61.4 1.0 C B:VAL245 4.4 57.7 1.0 N B:VAL245 4.6 57.4 1.0 CA B:ARG248 4.8 60.5 1.0 O B:HIS244 4.8 65.2 1.0 CH2 B:TRP228 4.8 79.5 1.0 NE B:ARG248 4.9 84.1 1.0 CD2 B:LEU219 4.9 60.4 1.0

Z.Feng, J.Xiang, H.Liu, J.Li, X.Xu, G.Sun, R.Zheng, S.Zhang, J.Liu, S.Yang, Q.Xu, X.Wen, H.Yuan, H.Sun, L.Dai. Design, Synthesis, and Biological Evaluation of Triazolone Derivatives As Potent Ppar Alpha / Delta Dual Agonists For the Treatment of Nonalcoholic Steatohepatitis. J.Med.Chem. V. 65 2571 2022.
ISSN: ISSN 0022-2623
PubMed: 35060744
DOI: 10.1021/ACS.JMEDCHEM.1C02002