Fluorine in PDB 5q0r: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0r was solved by M.G.Rudolph, J.Benz, D.Burger, R.Thoma, A.Ruf, C.Joseph, B.Kuhn, C.Shao, H.Yang, S.K.Burley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.57 / 1.91
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	94.030, 94.030, 47.360, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 24.4

The binding sites of Fluorine atom in the Ligand Binding to Farnesoid-X-Receptor (pdb code 5q0r). 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 Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0r:

Fluorine binding site 1 out of 1 in the Ligand Binding to 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 Ligand Binding to Farnesoid-X-Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:61.9 occ:1.00 F20 A:9LG501 0.0 61.9 1.0 C16 A:9LG501 1.4 61.4 1.0 C24 A:9LG501 2.3 61.5 1.0 C6 A:9LG501 2.4 59.2 1.0 C15 A:9LG501 2.7 51.5 1.0 O12 A:9LG501 3.0 58.2 1.0 S1 A:9LG501 3.0 57.9 1.0 CD1 A:ILE361 3.2 66.5 1.0 N5 A:9LG501 3.3 52.3 1.0 C30 A:9LG501 3.6 61.3 1.0 C21 A:9LG501 3.6 59.7 1.0 CG1 A:ILE361 3.8 64.2 1.0 CE A:MET454 3.9 72.1 1.0 C29 A:9LG501 4.1 60.3 1.0 C17 A:9LG501 4.1 48.5 1.0 C9 A:9LG501 4.2 46.7 1.0 CD1 A:LEU291 4.3 51.2 1.0 O11 A:9LG501 4.4 59.0 1.0 SD A:MET454 4.5 78.3 1.0 CB A:LEU291 4.8 43.9 1.0

Z.Gaieb, S.Liu, S.Gathiaka, M.Chiu, H.Yang, C.Shao, V.A.Feher, W.P.Walters, B.Kuhn, M.G.Rudolph, S.K.Burley, M.K.Gilson, R.E.Amaro. D3R Grand Challenge 2: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies. J. Comput. Aided Mol. Des. V. 32 1 2018.
ISSN: ISSN 1573-4951
PubMed: 29204945
DOI: 10.1007/S10822-017-0088-4