Chlorine in PDB 5q14: Ligand Binding to Farnesoid-X-Receptor

The structure of Ligand Binding to Farnesoid-X-Receptor, PDB code: 5q14 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)	37.00 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.060, 84.460, 191.880, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.7

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 5q14). 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: 5q14:
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:29.1 occ:1.00 CL32 A:9MM501 0.0 29.1 1.0 C29 A:9MM501 1.7 26.1 1.0 C30 A:9MM501 2.7 23.6 1.0 C31 A:9MM501 2.7 26.9 1.0 CE A:MET454 3.8 33.0 1.0 CZ A:PHE333 3.9 23.4 1.0 CB A:MET454 4.0 29.6 1.0 C24 A:9MM501 4.0 22.5 1.0 C23 A:9MM501 4.0 25.6 1.0 CH2 A:TRP473 4.2 25.4 1.0 CD2 A:LEU455 4.2 30.7 1.0 CD2 A:LEU291 4.2 24.1 1.0 CZ3 A:TRP473 4.3 25.4 1.0 SD A:MET454 4.4 36.8 1.0 CE1 A:PHE333 4.4 25.3 1.0 C11 A:9MM501 4.5 23.9 1.0 CD1 A:LEU291 4.6 22.5 1.0 CZ3 A:TRP458 4.7 28.6 1.0 CG A:MET454 4.7 33.7 1.0 C A:MET454 4.9 31.8 1.0 CD1 A:ILE361 4.9 43.2 1.0 CE2 A:PHE333 4.9 25.6 1.0 O A:MET454 5.0 32.5 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:35.8 occ:1.00 CL32 C:9MM501 0.0 35.8 1.0 C29 C:9MM501 1.7 31.1 1.0 C30 C:9MM501 2.7 29.6 1.0 C31 C:9MM501 2.7 28.4 1.0 CE C:MET454 3.1 42.3 1.0 SD C:MET454 3.5 47.1 1.0 CZ C:PHE333 3.7 31.1 1.0 C24 C:9MM501 4.0 28.1 1.0 C23 C:9MM501 4.0 28.5 1.0 CE1 C:PHE333 4.3 32.4 1.0 CD1 C:LEU291 4.3 31.9 1.0 CE1 C:HIS451 4.3 44.3 1.0 CD2 C:LEU291 4.3 34.9 1.0 CD2 C:LEU455 4.4 40.9 1.0 C11 C:9MM501 4.5 26.3 1.0 CE C:MET369 4.6 35.9 1.0 CE C:MET332 4.6 40.6 1.0 ND1 C:HIS451 4.6 44.8 1.0 CE2 C:PHE333 4.6 32.2 1.0 CZ3 C:TRP458 4.7 36.2 1.0 CD1 C:ILE361 4.9 36.5 1.0 CG C:LEU291 4.9 32.8 1.0 CG C:MET454 4.9 43.4 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