Chlorine in PDB 7nec: Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM217

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM217, PDB code: 7nec was solved by B.A.Somsen, 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)	93.83 / 1.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.346, 108.346, 99.447, 90, 90, 120
R / Rfree (%)	19.5 / 23.5

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM217 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 FM217 (pdb code 7nec). 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 FM217, PDB code: 7nec:

Chlorine binding site 1 out of 1 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM217


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 FM217 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:41.0 occ:1.00 CL1 A:U95601 0.0 41.0 1.0 C10 A:U95601 1.7 36.1 1.0 C11 A:U95601 2.7 29.5 1.0 C9 A:U95601 2.7 32.0 1.0 C8 A:U95601 3.0 33.8 1.0 C7 A:U95601 3.2 29.7 1.0 C6 A:U95601 3.3 27.9 1.0 C A:LEU324 3.6 29.8 1.0 N A:THR325 3.7 30.7 1.0 CB A:LEU324 3.7 29.2 1.0 CE A:MET358 3.7 35.0 1.0 O A:LEU324 3.8 28.1 1.0 N1 A:U95601 3.8 33.2 1.0 OG1 A:THR325 3.8 34.6 1.0 CA A:THR325 3.9 29.7 1.0 C12 A:U95601 4.0 39.5 1.0 C14 A:U95601 4.0 34.4 1.0 CG1 A:ILE328 4.1 27.1 1.0 C16 A:U95601 4.2 32.5 1.0 CA A:LEU324 4.3 29.2 1.0 CD1 A:LEU483 4.4 35.5 1.0 C13 A:U95601 4.5 38.2 1.0 O A:ALA321 4.5 29.3 1.0 O4 A:U95601 4.5 37.0 1.0 CB A:THR325 4.5 31.5 1.0 O3 A:U95601 4.7 34.6 1.0 CB A:ILE328 4.8 25.7 1.0 CG A:LEU324 4.9 41.4 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