Chlorine in PDB 5q0u: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q0u 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)	15.57 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.900, 84.250, 190.410, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 21.8

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 5q0u). 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: 5q0u:
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:39.6 occ:1.00 CL25 A:9LP501 0.0 39.6 1.0 C22 A:9LP501 1.7 32.6 1.0 C21 A:9LP501 2.7 31.1 1.0 C23 A:9LP501 2.7 30.3 1.0 CZ A:PHE333 3.7 35.5 1.0 CD2 A:LEU455 4.0 40.9 1.0 C24 A:9LP501 4.0 27.8 1.0 C20 A:9LP501 4.0 31.2 1.0 CE1 A:PHE333 4.2 35.2 1.0 SD A:MET454 4.3 54.8 1.0 CD1 A:ILE361 4.4 54.8 1.0 CD2 A:LEU291 4.4 39.2 1.0 CZ3 A:TRP458 4.5 32.7 1.0 CB A:MET454 4.5 47.5 1.0 C19 A:9LP501 4.5 29.1 1.0 CD1 A:LEU291 4.6 34.1 1.0 CG A:LEU455 4.7 40.5 1.0 CE2 A:PHE333 4.7 37.4 1.0 CE A:MET332 4.8 40.8 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:48.0 occ:1.00 CL25 C:9LP501 0.0 48.0 1.0 C22 C:9LP501 1.7 43.3 1.0 C23 C:9LP501 2.7 41.4 1.0 C21 C:9LP501 2.7 42.6 1.0 CZ C:PHE333 3.7 43.4 1.0 CE1 C:HIS451 3.8 49.3 0.6 CE C:MET454 3.9 64.1 1.0 C24 C:9LP501 4.0 38.8 1.0 C20 C:9LP501 4.0 40.0 1.0 CD1 C:ILE361 4.1 47.0 1.0 CE1 C:PHE333 4.2 45.0 1.0 CD2 C:LEU455 4.3 54.3 1.0 ND1 C:HIS451 4.3 50.0 0.6 CZ3 C:TRP458 4.3 48.3 1.0 CD2 C:LEU291 4.5 47.4 1.0 C19 C:9LP501 4.5 37.8 1.0 CD1 C:LEU291 4.6 44.0 1.0 SD C:MET454 4.7 66.8 1.0 CB C:MET454 4.7 57.9 1.0 NE2 C:HIS451 4.7 49.7 0.6 CE2 C:PHE333 4.7 44.8 1.0 CE C:MET332 4.8 50.0 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