Chlorine in PDB 6tlm: Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark)

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark), PDB code: 6tlm 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)	93.12 / 2.32
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.528, 107.528, 98.737, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 25.2

The binding sites of Chlorine atom in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark) (pdb code 6tlm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark), PDB code: 6tlm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark)


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 Compound 13 (Glenmark) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:53.6 occ:1.00 CL1 A:MJE601 0.0 53.6 1.0 C16 A:MJE601 1.7 53.4 1.0 C17 A:MJE601 2.6 55.9 1.0 C15 A:MJE601 2.7 55.7 1.0 C14 A:MJE601 3.0 48.5 1.0 O3 A:MJE601 3.1 47.0 1.0 N2 A:MJE601 3.8 48.0 1.0 CD A:GLN484 3.8 58.9 0.7 OE1 A:GLN484 3.9 56.5 0.3 C18 A:MJE601 3.9 59.5 1.0 OE1 A:GLN484 3.9 60.9 0.7 C20 A:MJE601 3.9 48.2 1.0 CZ A:PHE506 3.9 45.4 1.0 CE1 A:PHE506 4.0 57.7 1.0 CG A:GLN484 4.1 55.6 0.3 CD A:GLN484 4.1 57.6 0.3 NE2 A:GLN484 4.1 54.4 0.7 CG A:GLN484 4.2 55.1 0.7 N1 A:MJE601 4.3 55.0 1.0 O A:LEU505 4.4 48.5 1.0 C19 A:MJE601 4.4 60.2 1.0 CB A:LEU483 4.5 42.6 1.0 N A:GLN484 4.5 53.9 1.0 CE2 A:PHE506 4.6 46.1 1.0 C A:LEU483 4.6 54.0 1.0 CD2 A:LEU505 4.6 53.7 1.0 CA A:GLN484 4.6 51.1 0.3 CA A:GLN484 4.7 51.0 0.7 C4 A:MJE601 4.7 47.9 1.0 O A:LEU483 4.7 49.1 1.0 CD1 A:PHE506 4.7 60.5 1.0 CB A:GLN484 4.7 50.8 0.3 CB A:LEU505 4.9 55.8 1.0 NE2 A:GLN484 4.9 56.4 0.3 CB A:GLN484 5.0 49.2 0.7

Chlorine binding site 2 out of 2 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand Compound 13 (Glenmark) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:49.3 occ:1.00 CL2 A:MJE601 0.0 49.3 1.0 C20 A:MJE601 1.7 48.2 1.0 C19 A:MJE601 2.6 60.2 1.0 C15 A:MJE601 2.7 55.7 1.0 C14 A:MJE601 3.1 48.5 1.0 C A:LEU324 3.3 47.4 1.0 CG2 A:THR325 3.4 45.2 0.5 CB A:LEU324 3.4 41.2 1.0 N2 A:MJE601 3.4 48.0 1.0 O A:LEU324 3.5 44.4 1.0 N A:THR325 3.5 42.8 0.5 N A:THR325 3.5 42.5 0.5 N1 A:MJE601 3.5 55.0 1.0 CE A:MET358 3.7 36.9 1.0 CA A:THR325 3.8 46.9 0.5 CA A:THR325 3.8 46.1 0.5 O3 A:MJE601 3.8 47.0 1.0 OG1 A:THR325 3.9 44.3 0.5 C18 A:MJE601 3.9 59.5 1.0 C16 A:MJE601 3.9 53.4 1.0 CA A:LEU324 4.0 43.4 1.0 CG1 A:ILE328 4.1 40.6 1.0 CB A:THR325 4.1 43.8 0.5 O A:ALA321 4.4 56.0 1.0 C17 A:MJE601 4.4 55.9 1.0 C4 A:MJE601 4.4 47.9 1.0 C6 A:MJE601 4.5 50.5 1.0 CB A:THR325 4.5 42.6 0.5 CG A:LEU324 4.7 43.4 1.0 CD1 A:LEU483 4.7 43.6 1.0 CB A:ILE328 4.9 46.0 1.0 CD1 A:LEU324 4.9 37.2 1.0 C13 A:MJE601 5.0 45.0 1.0 C5 A:MJE601 5.0 50.5 1.0

R.M.J.M.De Vries, F.A.Meijer, R.G.Doveston, L.Brunsveld. Elucidation of An Allosteric Mode-of-Action For A Thienopyrazole Ror Gamma T Inverse Agonist. Chemmedchem 2020.
ISSN: ESSN 1860-7187
PubMed: 32053744
DOI: 10.1002/CMDC.202000044