Bromine in PDB 5q0w: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0w 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)	18.35 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	93.641, 93.641, 48.144, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 25.4

The structure of Ligand Binding to Farnesoid-X-Receptor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Ligand Binding to Farnesoid-X-Receptor (pdb code 5q0w). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0w:

Bromine binding site 1 out of 1 in the Ligand Binding to Farnesoid-X-Receptor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ligand Binding to Farnesoid-X-Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:60.8 occ:1.00 BR33 A:9LV501 0.0 60.8 1.0 C25 A:9LV501 1.9 51.3 1.0 C17 A:9LV501 2.8 46.0 1.0 C27 A:9LV501 2.8 47.7 1.0 CD1 A:PHE340 3.6 37.6 1.0 CD1 A:ILE356 3.6 33.4 1.0 CD2 A:LEU352 3.7 34.7 1.0 CG A:LEU352 4.1 31.7 1.0 C5 A:9LV501 4.1 44.1 1.0 C15 A:9LV501 4.1 44.8 1.0 CB A:PHE340 4.2 31.4 1.0 CG A:PHE340 4.2 33.8 1.0 CE2 A:TYR373 4.3 23.5 1.0 CE1 A:PHE340 4.4 39.3 1.0 O A:SER336 4.6 23.8 1.0 C6 A:9LV501 4.6 42.5 1.0 OH A:TYR373 4.8 26.0 1.0 CA A:PHE340 4.9 29.6 1.0 CZ A:TYR373 4.9 28.8 1.0 CB A:LEU352 5.0 27.3 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