Fluorine in PDB 7d42: Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor

The structure of Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor, PDB code: 7d42 was solved by L.Jiang, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.77 / 2.70
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	158.539, 158.539, 158.539, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 26.9

The binding sites of Fluorine atom in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor (pdb code 7d42). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor, PDB code: 7d42:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:83.5 occ:1.00 FAJ A:GWF501 0.0 83.5 1.0 CAC A:GWF501 1.4 82.8 1.0 CAD A:GWF501 2.3 79.1 1.0 CAB A:GWF501 2.4 84.6 1.0 NAK A:GWF501 2.8 73.2 1.0 CA A:GLY343 3.5 0.3 1.0 CAE A:GWF501 3.6 76.9 1.0 CAA A:GWF501 3.6 88.9 1.0 CD2 A:LEU348 3.7 79.0 1.0 O A:GLY343 3.8 0.5 1.0 CE A:MET265 3.9 0.4 1.0 CAF A:GWF501 4.1 83.6 1.0 CAL A:GWF501 4.1 75.3 1.0 C A:GLY343 4.1 0.9 1.0 CG2 A:ILE335 4.2 97.5 1.0 O A:SER342 4.4 0.3 1.0 SD A:MET290 4.4 79.0 1.0 CD1 A:ILE273 4.6 70.3 1.0 CG1 A:ILE335 4.7 80.8 1.0 N A:GLY343 4.7 0.3 1.0 SAM A:GWF501 4.7 83.4 1.0 CAG A:GWF501 4.8 93.1 1.0 CG2 A:THR270 4.8 89.5 1.0 CB A:ILE335 4.8 89.5 1.0 CE A:MET290 4.9 68.9 1.0 CG A:LEU348 4.9 68.0 1.0 OAH A:GWF501 4.9 92.2 1.0

Fluorine binding site 2 out of 4 in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:0.0 occ:1.00 FBN A:GWF501 0.0 0.0 1.0 CBM A:GWF501 1.3 0.9 1.0 FBO A:GWF501 2.1 0.8 1.0 FBP A:GWF501 2.2 0.0 1.0 OBL A:GWF501 2.2 0.3 1.0 CBG A:GWF501 2.6 98.7 1.0 CBH A:GWF501 3.1 91.7 1.0 CBF A:GWF501 3.3 95.6 1.0 CE A:MET450 3.6 97.8 1.0 CBB A:GWF501 3.7 90.6 1.0 CD1 A:ILE357 3.8 74.5 1.0 CE A:MET365 3.9 0.2 1.0 NBA A:GWF501 4.0 92.5 1.0 CH2 A:TRP454 4.1 68.9 1.0 CBI A:GWF501 4.1 89.7 1.0 CBK A:GWF501 4.3 98.6 1.0 SD A:MET365 4.3 0.5 1.0 CAX A:GWF501 4.4 87.1 1.0 CBJ A:GWF501 4.6 94.8 1.0 SD A:MET450 4.6 0.2 1.0 CZ A:PHE443 4.8 1.0 1.0 OAZ A:GWF501 4.9 92.4 1.0 CZ3 A:TRP454 4.9 67.9 1.0 CZ2 A:TRP454 4.9 64.2 1.0

Fluorine binding site 3 out of 4 in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:0.8 occ:1.00 FBO A:GWF501 0.0 0.8 1.0 CBM A:GWF501 1.3 0.9 1.0 FBN A:GWF501 2.1 0.0 1.0 FBP A:GWF501 2.2 0.0 1.0 OBL A:GWF501 2.2 0.3 1.0 CD1 A:ILE357 3.2 74.5 1.0 CBG A:GWF501 3.4 98.7 1.0 CG2 A:ILE352 3.7 70.5 1.0 CG1 A:ILE352 4.2 61.7 1.0 CBH A:GWF501 4.2 91.7 1.0 CD1 A:LEU287 4.2 55.5 1.0 CBB A:GWF501 4.3 90.6 1.0 CBF A:GWF501 4.3 95.6 1.0 CH2 A:TRP454 4.3 68.9 1.0 CAX A:GWF501 4.4 87.1 1.0 CB A:ILE352 4.4 67.9 1.0 CAW A:GWF501 4.5 69.9 1.0 CD1 A:ILE352 4.5 62.4 1.0 CG1 A:ILE357 4.6 78.2 1.0 CZ2 A:TRP454 4.6 64.2 1.0 NBA A:GWF501 4.8 92.5 1.0 SD A:MET365 4.8 0.5 1.0 CA A:ILE352 4.9 68.9 1.0 CE A:MET365 4.9 0.2 1.0 CAY A:GWF501 5.0 87.8 1.0 CD2 A:LEU287 5.0 66.9 1.0

Fluorine binding site 4 out of 4 in the Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis of Tropifexor As A Potent and Selective Agonist For Farnesoid X Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:0.0 occ:1.00 FBP A:GWF501 0.0 0.0 1.0 CBM A:GWF501 1.3 0.9 1.0 FBO A:GWF501 2.2 0.8 1.0 FBN A:GWF501 2.2 0.0 1.0 OBL A:GWF501 2.3 0.3 1.0 CBG A:GWF501 2.9 98.7 1.0 CBH A:GWF501 2.9 91.7 1.0 SD A:MET365 3.1 0.5 1.0 CG2 A:ILE352 3.6 70.5 1.0 CE A:MET365 3.8 0.2 1.0 CD1 A:ILE352 4.0 62.4 1.0 CBF A:GWF501 4.2 95.6 1.0 CBI A:GWF501 4.2 89.7 1.0 CG1 A:ILE352 4.3 61.7 1.0 CD1 A:ILE357 4.4 74.5 1.0 CAO A:GWF501 4.6 37.8 1.0 CB A:ILE352 4.6 67.9 1.0 CG A:MET365 4.7 89.5 1.0 CBB A:GWF501 4.8 90.6 1.0

L.Jiang, D.Xiao, Y.Li, S.Dai, L.Qu, X.Chen, M.Guo, H.Wei, Y.C.Chen. Structural Basis of Tropifexor As A Potent and Selective Agonist of Farnesoid X Receptor. Biochem.Biophys.Res.Commun. 2020.
ISSN: ESSN 1090-2104
PubMed: 33121679
DOI: 10.1016/J.BBRC.2020.10.039