Fluorine in PDB 3k6p: Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand

The structure of Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand, PDB code: 3k6p was solved by M.C.Abad, R.J.Patch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.50 / 2.00
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.007, 103.007, 110.017, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 24.8

The binding sites of Fluorine atom in the Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand (pdb code 3k6p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand, PDB code: 3k6p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:12.4 occ:1.00 F27 A:5FB1 0.0 12.4 1.0 C26 A:5FB1 1.4 11.6 1.0 F28 A:5FB1 2.2 11.3 1.0 F29 A:5FB1 2.3 13.2 1.0 C25 A:5FB1 2.4 12.0 1.0 O17 A:5FB1 2.9 13.3 1.0 C18 A:5FB1 3.0 11.6 1.0 CG1 A:VAL491 3.2 9.2 1.0 C24 A:5FB1 3.5 10.1 1.0 CE2 A:PHE328 3.6 11.2 1.0 CE2 A:PHE495 3.7 11.9 1.0 C16 A:5FB1 3.8 12.0 1.0 C15 A:5FB1 3.9 10.5 1.0 CD2 A:PHE328 4.1 11.4 1.0 CZ A:PHE495 4.3 14.7 1.0 C19 A:5FB1 4.3 11.6 1.0 CZ A:PHE328 4.3 11.7 1.0 CE A:MET506 4.4 12.4 1.0 SD A:MET362 4.4 10.1 1.0 CE A:MET362 4.4 9.2 1.0 CD2 A:PHE495 4.5 10.4 1.0 CB A:VAL491 4.5 11.6 1.0 C21 A:5FB1 4.6 10.9 1.0 CG2 A:VAL491 4.8 8.4 1.0 C20 A:5FB1 5.0 11.5 1.0

Fluorine binding site 2 out of 3 in the Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:11.3 occ:1.00 F28 A:5FB1 0.0 11.3 1.0 C26 A:5FB1 1.4 11.6 1.0 F27 A:5FB1 2.2 12.4 1.0 F29 A:5FB1 2.3 13.2 1.0 C25 A:5FB1 2.4 12.0 1.0 O17 A:5FB1 2.7 13.3 1.0 C18 A:5FB1 3.0 11.6 1.0 C24 A:5FB1 3.6 10.1 1.0 CD2 A:LEU398 3.6 14.2 1.0 CE2 A:PHE495 3.8 11.9 1.0 CG1 A:VAL491 4.0 9.2 1.0 C16 A:5FB1 4.1 12.0 1.0 CD1 A:LEU401 4.1 10.4 1.0 CZ A:PHE495 4.2 14.7 1.0 C19 A:5FB1 4.4 11.6 1.0 CE2 A:PHE382 4.4 13.2 1.0 CG2 A:VAL491 4.7 8.4 1.0 CD1 A:LEU398 4.7 10.9 1.0 CG A:LEU398 4.7 10.1 1.0 CD1 A:LEU405 4.8 7.5 1.0 C21 A:5FB1 4.8 10.9 1.0 C15 A:5FB1 4.8 10.5 1.0 O02 A:5FB1 4.8 14.3 1.0 C03 A:5FB1 5.0 13.2 1.0

Fluorine binding site 3 out of 3 in the Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Related Receptor Alpha in Complex with An Ether Based Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:13.2 occ:1.00 F29 A:5FB1 0.0 13.2 1.0 C26 A:5FB1 1.4 11.6 1.0 F27 A:5FB1 2.3 12.4 1.0 F28 A:5FB1 2.3 11.3 1.0 C25 A:5FB1 2.4 12.0 1.0 C24 A:5FB1 2.7 10.1 1.0 C18 A:5FB1 3.7 11.6 1.0 CG1 A:VAL491 4.0 9.2 1.0 O17 A:5FB1 4.2 13.3 1.0 C21 A:5FB1 4.2 10.9 1.0 CG2 A:VAL491 4.3 8.4 1.0 CG2 A:VAL366 4.3 8.8 1.0 CD2 A:LEU365 4.5 10.2 1.0 CE2 A:PHE382 4.5 13.2 1.0 CD1 A:LEU405 4.6 7.5 1.0 SD A:MET362 4.7 10.1 1.0 CB A:VAL491 4.8 11.6 1.0 CE2 A:PHE328 4.9 11.2 1.0 CG2 A:VAL369 4.9 8.9 1.0 C19 A:5FB1 4.9 11.6 1.0

R.J.Patch, L.L.Searle, A.J.Kim, D.De, X.Zhu, H.B.Askari, J.C.O'neill, M.C.Abad, D.Rentzeperis, J.G.Geisler. Development of Diaryl Ether Based Ligands For Estrogen Related Receptor Alpha As Potential Anti-Diabetic Agents. To Be Published.