Fluorine in PDB 3l0e: X-Ray Crystal Structure of A Potent Liver X Receptor Modulator

The structure of X-Ray Crystal Structure of A Potent Liver X Receptor Modulator, PDB code: 3l0e was solved by R.T.Gampe Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.74 / 2.30
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.855, 114.855, 56.407, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.7

The structure of X-Ray Crystal Structure of A Potent Liver X Receptor Modulator also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the X-Ray Crystal Structure of A Potent Liver X Receptor Modulator (pdb code 3l0e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the X-Ray Crystal Structure of A Potent Liver X Receptor Modulator, PDB code: 3l0e:

Fluorine binding site 1 out of 1 in the X-Ray Crystal Structure of A Potent Liver X Receptor Modulator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of A Potent Liver X Receptor Modulator within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:71.7 occ:1.00 F1 A:G581 0.0 71.7 1.0 C21 A:G581 1.3 71.2 1.0 C22 A:G581 2.3 70.8 1.0 C20 A:G581 2.4 71.0 1.0 C19 A:G581 2.9 69.8 1.0 CE2 A:PHE340 3.4 43.1 1.0 C5 A:G581 3.4 63.8 1.0 C6 A:G581 3.4 61.0 1.0 C11 A:G581 3.5 58.9 1.0 C25 A:G581 3.6 72.4 1.0 CE2 A:PHE271 3.6 41.5 1.0 C23 A:G581 3.6 70.8 1.0 CD1 A:LEU345 3.6 44.3 1.0 CD2 A:PHE271 3.7 40.2 1.0 N3 A:G581 3.7 67.7 1.0 CD2 A:PHE340 3.9 43.9 1.0 C24 A:G581 4.1 71.4 1.0 CZ A:PHE340 4.1 42.9 1.0 C7 A:G581 4.1 58.8 1.0 C10 A:G581 4.2 58.0 1.0 CZ A:PHE329 4.7 43.4 1.0 CD1 A:ILE353 4.8 45.3 1.0 C8 A:G581 4.8 57.4 1.0 C9 A:G581 4.8 57.7 1.0 CZ A:PHE271 4.8 39.8 1.0 CG A:LEU345 4.9 45.3 1.0 CG A:PHE340 5.0 44.5 1.0 CE2 A:PHE329 5.0 43.8 1.0 CG A:PHE271 5.0 40.0 1.0

W.J.Zuercher, R.G.Buckholz, N.Campobasso, J.L.Collins, C.M.Galardi, R.T.Gampe, S.M.Hyatt, S.L.Merrihew, J.T.Moore, J.A.Oplinger, P.R.Reid, P.K.Spearing, T.B.Stanley, E.L.Stewart, T.M.Willson. Discovery of Tertiary Sulfonamides As Potent Liver X Receptor Antagonists. J.Med.Chem. V. 53 3412 2010.
ISSN: ISSN 0022-2623
PubMed: 20345102
DOI: 10.1021/JM901797P