Chlorine in PDB 5q11: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q11 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)	46.35 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	92.706, 92.706, 46.397, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 22.3

The binding sites of Chlorine atom in the Ligand Binding to Farnesoid-X-Receptor (pdb code 5q11). 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: 5q11:
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:80.1 occ:1.00 CL29 A:9M7501 0.0 80.1 1.0 C28 A:9M7501 1.7 69.4 1.0 C25 A:9M7501 2.7 65.5 1.0 C27 A:9M7501 2.7 63.4 1.0 CD2 A:LEU352 3.4 35.2 1.0 CD1 A:ILE356 3.5 42.7 1.0 CD1 A:LEU352 3.5 38.8 1.0 CG A:LEU352 3.6 39.0 1.0 CE A:MET294 3.6 52.0 1.0 CD2 A:LEU291 3.6 46.3 1.0 SD A:MET294 3.9 56.1 1.0 O A:HOH643 3.9 51.0 1.0 C23 A:9M7501 4.0 62.0 1.0 C24 A:9M7501 4.0 59.1 1.0 CG1 A:ILE356 4.0 38.5 1.0 C17 A:9M7501 4.5 57.9 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 A:Cl501 b:62.4 occ:1.00 CL26 A:9M7501 0.0 62.4 1.0 C23 A:9M7501 1.7 62.0 1.0 C25 A:9M7501 2.6 65.5 1.0 C17 A:9M7501 2.7 57.9 1.0 C11 A:9M7501 3.1 56.2 1.0 C2 A:9M7501 3.3 54.8 1.0 CA A:ALA295 3.3 34.3 1.0 CB A:ALA295 3.3 35.9 1.0 O6 A:9M7501 3.3 53.8 1.0 C5 A:9M7501 3.4 56.5 1.0 N A:ALA295 3.4 35.0 1.0 O A:LEU291 3.6 45.7 1.0 ND1 A:HIS298 3.8 41.7 1.0 C28 A:9M7501 3.9 69.4 1.0 N1 A:9M7501 4.0 54.1 1.0 C24 A:9M7501 4.0 59.1 1.0 C9 A:9M7501 4.0 54.7 1.0 CE1 A:HIS298 4.0 41.2 1.0 C A:MET294 4.1 40.5 1.0 N18 A:9M7501 4.1 55.6 1.0 CE A:MET332 4.3 46.1 1.0 CB A:MET294 4.4 43.2 1.0 C12 A:9M7501 4.5 57.6 1.0 C27 A:9M7501 4.5 63.4 1.0 O A:MET294 4.6 40.2 1.0 C4 A:9M7501 4.6 54.5 1.0 C A:LEU291 4.6 47.7 1.0 C3 A:9M7501 4.7 53.7 1.0 C A:ALA295 4.8 38.2 1.0 C8 A:9M7501 4.8 52.5 1.0 O19 A:9M7501 4.8 57.2 1.0 CA A:MET294 4.9 40.2 1.0 CG A:HIS298 4.9 38.8 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