Fluorine in PDB 7np6: Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM257

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM257, PDB code: 7np6 was solved by G.J.M.Oerlemans, 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)	54.34 / 1.84
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.678, 108.678, 98.647, 90, 90, 120
R / Rfree (%)	21.5 / 24.5

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM257 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 FM257 (pdb code 7np6). 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 FM257, PDB code: 7np6:
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 FM257


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 FM257 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:28.0 occ:1.00 F1 A:UK8601 0.0 28.0 1.0 C15 A:UK8601 1.3 30.4 1.0 F2 A:UK8601 2.1 29.7 1.0 F3 A:UK8601 2.1 25.1 1.0 C14 A:UK8601 2.4 25.4 1.0 N1 A:UK8601 2.9 27.4 1.0 C9 A:UK8601 3.2 26.7 1.0 C8 A:UK8601 3.3 22.9 1.0 C13 A:UK8601 3.3 27.6 1.0 CD A:GLN484 3.4 34.3 1.0 CB A:LEU483 3.5 22.7 1.0 CG A:GLN484 3.6 31.3 1.0 NE2 A:GLN484 3.6 34.0 1.0 N A:GLN484 3.7 26.1 1.0 C A:LEU483 3.9 23.0 1.0 OE1 A:GLN484 3.9 38.6 1.0 O A:VAL480 3.9 24.3 1.0 O4 A:UK8601 4.0 29.0 1.0 CA A:GLN484 4.0 28.8 1.0 CG1 A:VAL480 4.2 30.7 1.0 O A:LEU483 4.2 23.6 1.0 CA A:LEU483 4.3 22.1 1.0 CB A:GLN484 4.4 28.4 1.0 C10 A:UK8601 4.4 25.9 1.0 C7 A:UK8601 4.5 22.6 1.0 C12 A:UK8601 4.5 30.0 1.0 CD1 A:LEU483 4.5 24.9 1.0 CG A:LEU483 4.7 20.4 1.0 CD1 A:LEU505 4.7 25.1 1.0 C16 A:UK8601 4.8 22.7 1.0 C A:VAL480 4.9 27.9 1.0 O A:HOH706 4.9 39.8 1.0 CA A:VAL480 5.0 23.4 1.0 O A:LEU505 5.0 27.2 1.0 C11 A:UK8601 5.0 25.5 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM257


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 FM257 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:29.7 occ:1.00 F2 A:UK8601 0.0 29.7 1.0 C15 A:UK8601 1.3 30.4 1.0 F1 A:UK8601 2.1 28.0 1.0 F3 A:UK8601 2.1 25.1 1.0 C14 A:UK8601 2.3 25.4 1.0 C13 A:UK8601 2.7 27.6 1.0 O A:HOH706 3.3 39.8 1.0 OE1 A:GLN484 3.3 38.6 1.0 CD A:GLN484 3.5 34.3 1.0 C9 A:UK8601 3.6 26.7 1.0 CE1 A:PHE506 3.7 29.6 1.0 CB A:GLN487 3.8 30.6 1.0 NE2 A:GLN484 3.8 34.0 1.0 CG A:GLN487 3.8 24.9 1.0 C12 A:UK8601 4.0 30.0 1.0 CZ A:PHE506 4.1 29.9 1.0 O A:LEU505 4.1 27.2 1.0 O A:LEU483 4.2 23.6 1.0 CD1 A:PHE506 4.2 26.5 1.0 CA A:GLN484 4.2 28.8 1.0 C8 A:UK8601 4.3 22.9 1.0 CG A:GLN484 4.3 31.3 1.0 C A:LEU483 4.4 23.0 1.0 N A:GLN484 4.4 26.1 1.0 N1 A:UK8601 4.5 27.4 1.0 CD A:GLN487 4.7 29.7 1.0 C10 A:UK8601 4.7 25.9 1.0 CE2 A:PHE506 4.8 25.0 1.0 CB A:GLN484 4.8 28.4 1.0 CB A:LEU483 4.8 22.7 1.0 CG A:PHE506 4.9 26.8 1.0 C11 A:UK8601 4.9 25.5 1.0 C A:LEU505 5.0 29.7 1.0 OE1 A:GLN487 5.0 33.5 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM257


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 FM257 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:25.1 occ:1.00 F3 A:UK8601 0.0 25.1 1.0 C15 A:UK8601 1.3 30.4 1.0 F2 A:UK8601 2.1 29.7 1.0 F1 A:UK8601 2.1 28.0 1.0 C14 A:UK8601 2.4 25.4 1.0 C8 A:UK8601 2.8 22.9 1.0 C9 A:UK8601 3.0 26.7 1.0 N1 A:UK8601 3.1 27.4 1.0 C7 A:UK8601 3.5 22.6 1.0 C13 A:UK8601 3.5 27.6 1.0 NE2 A:GLN484 3.6 34.0 1.0 CB A:LEU505 3.6 22.0 1.0 CD1 A:LEU505 3.6 25.1 1.0 O A:LEU505 3.7 27.2 1.0 O4 A:UK8601 3.8 29.0 1.0 CZ A:PHE506 3.9 29.9 1.0 CG A:LEU505 3.9 20.1 1.0 CD A:GLN484 4.0 34.3 1.0 C16 A:UK8601 4.0 22.7 1.0 CE2 A:PHE506 4.1 25.0 1.0 CE1 A:PHE506 4.2 29.6 1.0 C A:LEU505 4.2 29.7 1.0 C6 A:UK8601 4.2 22.5 1.0 C10 A:UK8601 4.3 25.9 1.0 OE1 A:GLN484 4.3 38.6 1.0 CA A:LEU505 4.4 26.4 1.0 O A:HOH706 4.4 39.8 1.0 O3 A:UK8601 4.4 22.1 1.0 CD2 A:PHE506 4.5 25.9 1.0 CD1 A:PHE506 4.7 26.5 1.0 C12 A:UK8601 4.7 30.0 1.0 CG A:GLN484 4.8 31.3 1.0 CG A:PHE506 4.9 26.8 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