Chlorine in PDB 5q0p: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0p 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)	47.54 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.880, 84.860, 190.650, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.4

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 5q0p). 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: 5q0p:
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:29.6 occ:1.00 CL31 A:9LA501 0.0 29.6 1.0 C26 A:9LA501 1.7 28.6 1.0 C29 A:9LA501 2.7 27.4 1.0 C30 A:9LA501 2.7 28.1 1.0 CZ A:PHE333 3.8 27.6 1.0 CH2 A:TRP473 3.9 30.6 1.0 CE A:MET454 4.0 37.6 1.0 C18 A:9LA501 4.0 28.2 1.0 C19 A:9LA501 4.0 28.6 1.0 CZ3 A:TRP473 4.0 30.6 1.0 CB A:MET454 4.2 32.2 1.0 CD2 A:LEU455 4.2 36.8 1.0 CD2 A:LEU291 4.2 29.5 1.0 CE1 A:PHE333 4.3 29.9 1.0 SD A:MET454 4.5 40.3 1.0 C10 A:9LA501 4.5 27.6 1.0 CD1 A:LEU291 4.5 26.4 1.0 CZ3 A:TRP458 4.8 29.9 1.0 CG A:LEU455 4.9 34.8 1.0 CE2 A:PHE333 4.9 29.9 1.0 CD1 A:ILE361 4.9 52.3 1.0 CG A:LEU291 4.9 26.9 1.0 CG A:MET454 5.0 36.7 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:46.1 occ:1.00 CL31 C:9LA501 0.0 46.1 1.0 C26 C:9LA501 1.7 39.4 1.0 C30 C:9LA501 2.7 35.2 1.0 C29 C:9LA501 2.7 36.5 1.0 CE C:MET454 3.3 47.1 1.0 CZ C:PHE333 3.7 40.1 1.0 SD C:MET454 3.8 51.6 1.0 CE1 C:HIS451 3.9 35.4 0.5 C18 C:9LA501 4.0 33.7 1.0 C19 C:9LA501 4.0 32.7 1.0 CE C:MET332 4.1 32.2 0.5 CE1 C:PHE333 4.2 42.2 1.0 CD2 C:LEU291 4.2 36.7 1.0 CD2 C:LEU455 4.3 44.8 1.0 ND1 C:HIS451 4.4 36.1 0.5 C10 C:9LA501 4.5 29.5 1.0 CE2 C:PHE333 4.5 40.5 1.0 CD1 C:LEU291 4.7 42.6 1.0 CG C:LEU291 4.7 38.1 1.0 NE2 C:HIS451 4.9 36.2 0.5 SD C:MET332 5.0 35.8 0.5

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