Fluorine in PDB 6sal: Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26, PDB code: 6sal was solved by R.M.J.M.De Vries, F.A.Meijer, R.G.Doveston, L.Brunsveld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.78 / 1.61
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	107.568, 107.568, 100.139, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 20.3

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26 (pdb code 6sal). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26, PDB code: 6sal:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:32.4 occ:1.00 F1 A:L3E601 0.0 32.4 1.0 C15 A:L3E601 1.3 35.6 1.0 F3 A:L3E601 2.1 28.1 1.0 F2 A:L3E601 2.1 32.5 1.0 C14 A:L3E601 2.3 28.6 1.0 C13 A:L3E601 2.7 29.3 1.0 OE1 A:GLN484 3.3 37.1 1.0 O A:HOH717 3.4 47.2 1.0 CD A:GLN484 3.4 37.0 1.0 C9 A:L3E601 3.6 26.3 1.0 NE2 A:GLN484 3.7 33.0 1.0 CE1 A:PHE506 3.7 30.9 1.0 CB A:GLN487 3.8 27.2 1.0 CG A:GLN487 3.9 29.2 1.0 C12 A:L3E601 4.0 28.9 1.0 O A:LEU505 4.1 31.4 1.0 CD1 A:PHE506 4.2 30.7 1.0 CZ A:PHE506 4.2 32.3 1.0 O A:LEU483 4.2 25.9 1.0 CA A:GLN484 4.2 28.2 1.0 CG A:GLN484 4.2 30.0 1.0 C8 A:L3E601 4.3 28.2 1.0 C A:LEU483 4.4 25.5 1.0 N A:GLN484 4.4 25.9 1.0 N2 A:L3E601 4.7 29.6 1.0 C10 A:L3E601 4.7 27.6 1.0 CB A:GLN484 4.8 26.7 1.0 CB A:LEU483 4.8 25.6 1.0 CD A:GLN487 4.8 32.1 1.0 C11 A:L3E601 4.9 28.6 1.0 CE2 A:PHE506 4.9 28.7 1.0 CG A:PHE506 4.9 27.8 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:32.5 occ:1.00 F2 A:L3E601 0.0 32.5 1.0 C15 A:L3E601 1.3 35.6 1.0 F1 A:L3E601 2.1 32.4 1.0 F3 A:L3E601 2.1 28.1 1.0 C14 A:L3E601 2.3 28.6 1.0 N2 A:L3E601 3.1 29.6 1.0 C9 A:L3E601 3.1 26.3 1.0 C8 A:L3E601 3.2 28.2 1.0 C13 A:L3E601 3.3 29.3 1.0 CD A:GLN484 3.4 37.0 1.0 NE2 A:GLN484 3.5 33.0 1.0 CB A:LEU483 3.5 25.6 1.0 CG A:GLN484 3.6 30.0 1.0 N A:GLN484 3.7 25.9 1.0 C A:LEU483 3.9 25.5 1.0 OE1 A:GLN484 3.9 37.1 1.0 O A:VAL480 4.0 29.2 1.0 CG1 A:VAL480 4.1 30.4 1.0 O3 A:L3E601 4.1 30.4 1.0 CA A:GLN484 4.1 28.2 1.0 C7 A:L3E601 4.3 27.3 1.0 O A:LEU483 4.3 25.9 1.0 CA A:LEU483 4.4 25.9 1.0 C10 A:L3E601 4.4 27.6 1.0 CD1 A:LEU483 4.4 26.2 1.0 CB A:GLN484 4.4 26.7 1.0 C12 A:L3E601 4.5 28.9 1.0 CG A:LEU483 4.6 24.7 1.0 C16 A:L3E601 4.7 26.7 1.0 CD1 A:LEU505 4.8 29.9 1.0 C A:VAL480 4.9 27.9 1.0 CA A:VAL480 4.9 26.9 1.0 C11 A:L3E601 5.0 28.6 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM26 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:28.1 occ:1.00 F3 A:L3E601 0.0 28.1 1.0 C15 A:L3E601 1.3 35.6 1.0 F1 A:L3E601 2.1 32.4 1.0 F2 A:L3E601 2.1 32.5 1.0 C14 A:L3E601 2.4 28.6 1.0 C8 A:L3E601 2.9 28.2 1.0 C9 A:L3E601 2.9 26.3 1.0 C7 A:L3E601 3.3 27.3 1.0 N2 A:L3E601 3.4 29.6 1.0 NE2 A:GLN484 3.4 33.0 1.0 C13 A:L3E601 3.5 29.3 1.0 O A:LEU505 3.6 31.4 1.0 CB A:LEU505 3.7 27.1 1.0 C6 A:L3E601 3.7 31.1 1.0 CD1 A:LEU505 3.7 29.9 1.0 CZ A:PHE506 3.9 32.3 1.0 CD A:GLN484 3.9 37.0 1.0 C16 A:L3E601 4.0 26.7 1.0 CG A:LEU505 4.0 27.4 1.0 CE1 A:PHE506 4.1 30.9 1.0 O3 A:L3E601 4.1 30.4 1.0 CE2 A:PHE506 4.1 28.7 1.0 C A:LEU505 4.2 30.3 1.0 C10 A:L3E601 4.3 27.6 1.0 OE1 A:GLN484 4.3 37.1 1.0 CA A:LEU505 4.4 27.3 1.0 O A:HOH717 4.5 47.2 1.0 CD1 A:PHE506 4.5 30.7 1.0 CD2 A:PHE506 4.6 27.1 1.0 C12 A:L3E601 4.7 28.9 1.0 CG A:PHE506 4.8 27.8 1.0 CG A:GLN484 4.8 30.0 1.0 N1 A:L3E601 4.9 34.6 1.0 C11 A:L3E601 5.0 28.6 1.0

F.Meijer, R.G.Doveston, R.De Vries, G.Vos, A.Vos, S.Leysen, M.Scheepstra, C.Ottmann, L.G.Milroy, L.Brunsveld. Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor Gamma T (Ror Gamma T) Inverse Agonists. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31821760
DOI: 10.1021/ACS.JMEDCHEM.9B01372