Fluorine in PDB 3l1b: Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound

The structure of Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound, PDB code: 3l1b was solved by W.Xu, J.T.Lundquist, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.17 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.845, 55.365, 118.569, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 27.1

The binding sites of Fluorine atom in the Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound (pdb code 3l1b). 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 Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound, PDB code: 3l1b:

Fluorine binding site 1 out of 1 in the Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of Fxr Ligand-Binding Domain with A Tetrahydroazepinoindole Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.5 occ:1.00 F1 A:6351 0.0 27.5 1.0 C15 A:6351 1.3 24.1 1.0 C14 A:6351 2.3 26.7 1.0 C16 A:6351 2.4 23.9 1.0 CZ A:PHE288 3.4 35.5 1.0 CG2 A:THR292 3.5 32.7 1.0 C11 A:6351 3.6 22.9 1.0 C13 A:6351 3.6 24.4 1.0 CZ3 A:TRP473 3.7 37.4 1.0 CE2 A:PHE288 3.9 36.4 1.0 CH2 A:TRP473 3.9 28.2 1.0 CE1 A:PHE288 3.9 40.6 1.0 CE1 A:PHE465 4.0 35.8 1.0 CA A:THR292 4.0 31.2 1.0 N A:THR292 4.1 28.2 1.0 C12 A:6351 4.1 24.5 1.0 CB A:THR292 4.3 28.0 1.0 C A:LEU291 4.4 28.2 1.0 CZ3 A:TRP458 4.4 44.4 1.0 CB A:LEU291 4.5 29.0 1.0 O A:LEU291 4.5 24.7 1.0 CD1 A:PHE465 4.6 33.9 1.0 CD2 A:PHE288 4.7 37.9 1.0 CD1 A:PHE288 4.7 42.4 1.0 CH2 A:TRP458 4.7 34.9 1.0 CE3 A:TRP458 4.8 43.2 1.0 N2 A:6351 4.8 24.0 1.0 O A:PHE288 4.9 32.0 1.0 CD1 A:LEU469 4.9 30.7 1.0 CE3 A:TRP473 5.0 32.6 1.0 CZ A:PHE465 5.0 39.8 1.0

J.T.Lundquist, D.C.Harnish, C.Y.Kim, J.F.Mehlmann, R.J.Unwalla, K.M.Phipps, M.L.Crawley, T.Commons, D.M.Green, W.Xu, W.T.Hum, J.E.Eta, I.Feingold, V.Patel, M.J.Evans, K.Lai, L.Borges-Marcucci, P.E.Mahaney, J.E.Wrobel. Improvement of Physiochemical Properties of the Tetrahydroazepinoindole Series of Farnesoid X Receptor (Fxr) Agonists: Beneficial Modulation of Lipids in Primates. J.Med.Chem. V. 53 1774 2010.
ISSN: ISSN 0022-2623
PubMed: 20095622
DOI: 10.1021/JM901650U