Chlorine in PDB 5q0v: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0v 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)	35.39 / 1.87
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.046, 84.832, 189.567, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 23.8

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

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Ligand Binding to Farnesoid-X-Receptor (pdb code 5q0v). 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: 5q0v:
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:33.8 occ:1.00 CL26 A:9LS501 0.0 33.8 1.0 C22 A:9LS501 1.7 31.4 1.0 C25 A:9LS501 2.7 30.0 1.0 C24 A:9LS501 2.7 30.5 1.0 SD A:MET454 4.0 46.4 1.0 CE1 A:HIS451 4.0 34.4 0.5 C18 A:9LS501 4.0 27.9 1.0 C19 A:9LS501 4.0 28.8 1.0 CZ A:PHE333 4.0 24.6 1.0 CD2 A:LEU291 4.1 27.7 1.0 CD2 A:LEU455 4.1 37.6 1.0 CG A:MET454 4.3 42.7 1.0 CZ3 A:TRP458 4.4 29.3 1.0 CD1 A:ILE361 4.4 51.4 1.0 CE1 A:PHE333 4.4 24.8 1.0 ND1 A:HIS451 4.4 35.5 0.5 C12 A:9LS501 4.5 25.3 1.0 CD1 A:LEU291 4.6 27.2 1.0 CG A:LEU455 4.7 35.1 1.0 CB A:MET454 4.7 38.7 1.0 CE A:MET332 4.8 35.6 1.0 CG A:LEU291 5.0 26.3 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:40.9 occ:1.00 CL26 C:9LS501 0.0 40.9 1.0 C22 C:9LS501 1.7 38.1 1.0 C25 C:9LS501 2.7 36.0 1.0 C24 C:9LS501 2.7 37.3 1.0 CZ C:PHE333 3.8 34.5 1.0 SD C:MET454 3.9 47.1 1.0 CE1 C:HIS451 3.9 36.9 0.5 C18 C:9LS501 4.0 34.3 1.0 C19 C:9LS501 4.0 35.4 1.0 CE1 C:PHE333 4.1 35.9 1.0 CD2 C:LEU291 4.2 35.8 1.0 ND1 C:HIS451 4.3 37.3 0.5 CG C:MET454 4.3 42.9 1.0 CD1 C:ILE361 4.3 39.9 1.0 CD2 C:LEU455 4.4 37.1 1.0 CE C:MET332 4.5 34.5 1.0 C12 C:9LS501 4.5 32.3 1.0 CZ3 C:TRP458 4.6 34.4 1.0 CD1 C:LEU291 4.7 31.9 1.0 CE C:MET369 4.7 37.2 1.0 CE2 C:PHE333 4.8 36.2 1.0 CB C:MET454 4.8 38.2 1.0 CG C:LEU455 5.0 35.9 1.0 SD C:MET369 5.0 40.4 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