Chlorine in PDB 5q0s: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0s 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)	47.45 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.169, 84.461, 188.977, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 26

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

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Ligand Binding to Farnesoid-X-Receptor (pdb code 5q0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ligand Binding to Farnesoid-X-Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ligand Binding to Farnesoid-X-Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:43.9 occ:1.00 CL18 A:9LJ501 0.0 43.9 1.0 C15 A:9LJ501 1.7 40.3 1.0 C14 A:9LJ501 2.7 37.9 1.0 C16 A:9LJ501 2.7 41.1 1.0 CE1 A:HIS451 3.7 47.1 0.3 CZ A:PHE333 3.9 40.0 1.0 SD A:MET454 4.0 59.5 1.0 C13 A:9LJ501 4.0 37.6 1.0 C17 A:9LJ501 4.0 39.8 1.0 ND1 A:HIS451 4.2 48.5 0.3 CD2 A:LEU455 4.2 43.5 1.0 CE1 A:PHE333 4.3 40.1 1.0 CG A:MET454 4.3 55.5 1.0 CD2 A:LEU291 4.4 38.3 1.0 CD1 A:ILE361 4.5 57.8 1.0 C12 A:9LJ501 4.5 38.1 1.0 CD1 A:LEU291 4.5 35.2 1.0 CZ3 A:TRP458 4.6 38.7 1.0 CB A:MET454 4.6 50.6 1.0 NE2 A:HIS451 4.7 47.2 0.3 CG A:LEU455 4.8 42.3 1.0 CE2 A:PHE333 4.9 41.1 1.0

Chlorine binding site 2 out of 2 in the Ligand Binding to Farnesoid-X-Receptor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ligand Binding to Farnesoid-X-Receptor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:49.8 occ:1.00 CL18 C:9LJ501 0.0 49.8 1.0 C15 C:9LJ501 1.7 48.3 1.0 C14 C:9LJ501 2.7 45.8 1.0 C16 C:9LJ501 2.7 46.5 1.0 CE1 C:HIS451 3.9 48.4 0.3 CZ C:PHE333 3.9 40.0 1.0 C13 C:9LJ501 4.0 43.1 1.0 C17 C:9LJ501 4.0 43.0 1.0 SD C:MET454 4.1 61.1 1.0 CE1 C:PHE333 4.3 41.7 1.0 ND1 C:HIS451 4.3 49.2 0.3 CD2 C:LEU455 4.3 46.6 1.0 CD1 C:ILE361 4.4 47.1 1.0 CG C:MET454 4.4 57.1 1.0 CD2 C:LEU291 4.4 41.7 1.0 CZ3 C:TRP458 4.5 44.0 1.0 CD1 C:LEU291 4.5 39.0 1.0 C12 C:9LJ501 4.5 40.4 1.0 CB C:MET454 4.7 52.6 1.0 NE2 C:HIS451 4.8 49.0 0.3 CE2 C:PHE333 4.9 41.8 1.0 CG C:LEU455 4.9 45.6 1.0 CE C:MET332 5.0 45.4 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