Chlorine in PDB 7npc: Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156, PDB code: 7npc was solved by R.M.J.M.De Vries, F.A.Meijer, L.Brunsveld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.86 / 1.47
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.603, 107.603, 100.205, 90, 90, 120
R / Rfree (%)	16.8 / 19.7

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156 (pdb code 7npc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156, PDB code: 7npc:

Chlorine binding site 1 out of 1 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:27.6 occ:1.00 CL1 A:ULT601 0.0 27.6 1.0 C10 A:ULT601 1.7 23.6 1.0 C11 A:ULT601 2.7 24.2 1.0 C9 A:ULT601 2.7 22.4 1.0 C8 A:ULT601 3.0 21.6 1.0 C6 A:ULT601 3.3 22.4 1.0 C7 A:ULT601 3.3 21.9 1.0 C A:LEU324 3.6 21.9 1.0 N A:THR325 3.6 23.5 1.0 CE A:MET358 3.6 25.8 1.0 CB A:LEU324 3.6 22.8 1.0 O A:LEU324 3.7 23.0 1.0 OG1 A:THR325 3.8 28.0 1.0 CA A:THR325 3.8 23.0 1.0 N1 A:ULT601 3.9 24.1 1.0 C12 A:ULT601 4.0 24.2 1.0 C14 A:ULT601 4.0 22.7 1.0 CG1 A:ILE328 4.0 22.4 1.0 CA A:LEU324 4.2 22.3 1.0 C16 A:ULT601 4.3 22.6 1.0 CD1 A:LEU483 4.4 25.4 1.0 O A:ALA321 4.4 24.7 1.0 CB A:THR325 4.5 25.7 1.0 C13 A:ULT601 4.5 24.9 1.0 O4 A:ULT601 4.6 25.0 1.0 O3 A:ULT601 4.7 23.6 1.0 CB A:ILE328 4.8 23.1 1.0 CG A:LEU324 4.9 24.9 1.0

F.A.Meijer, A.O.W.M.Saris, R.G.Doveston, G.J.M.Oerlemans, R.M.J.M.De Vries, B.A.Somsen, A.Unger, B.Klebl, C.Ottmann, P.J.Cossar, L.Brunsveld. Structure-Activity Relationship Studies of Trisubstituted Isoxazoles As Selective Allosteric Ligands For the Retinoic-Acid-Receptor-Related Orphan Receptor Gamma T. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34008974
DOI: 10.1021/ACS.JMEDCHEM.1C00475