Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156, PDB code: 7npc:
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 FM156


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 FM156 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:28.1 occ:1.00 F1 A:ULT601 0.0 28.1 1.0 C15 A:ULT601 1.3 23.7 1.0 F3 A:ULT601 2.1 25.2 1.0 F2 A:ULT601 2.2 27.2 1.0 C14 A:ULT601 2.4 22.7 1.0 C13 A:ULT601 2.7 24.9 1.0 OE1 A:GLN484 3.2 33.0 1.0 O A:HOH713 3.3 41.1 1.0 CD A:GLN484 3.5 32.2 1.0 CE1 A:PHE506 3.5 26.8 1.0 C9 A:ULT601 3.7 22.4 1.0 NE2 A:GLN484 3.7 29.6 1.0 CB A:GLN487 3.7 24.4 1.0 CG A:GLN487 3.7 26.8 1.0 CZ A:PHE506 3.9 27.0 1.0 CD1 A:PHE506 4.0 27.4 1.0 C12 A:ULT601 4.1 24.2 1.0 O A:LEU505 4.1 25.8 1.0 O A:LEU483 4.3 23.8 1.0 CG A:GLN484 4.3 28.1 1.0 C8 A:ULT601 4.3 21.6 1.0 CA A:GLN484 4.3 25.0 1.0 CD A:GLN487 4.5 30.2 1.0 C A:LEU483 4.5 22.9 1.0 N1 A:ULT601 4.5 24.1 1.0 N A:GLN484 4.5 23.7 1.0 CE2 A:PHE506 4.7 27.3 1.0 C10 A:ULT601 4.8 23.6 1.0 CG A:PHE506 4.8 25.5 1.0 OE1 A:GLN487 4.8 31.6 1.0 CB A:GLN484 4.9 25.8 1.0 C11 A:ULT601 4.9 24.2 1.0 O A:HOH739 5.0 37.0 1.0 CB A:LEU483 5.0 23.4 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156


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 FM156 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:27.2 occ:1.00 F2 A:ULT601 0.0 27.2 1.0 C15 A:ULT601 1.3 23.7 1.0 F1 A:ULT601 2.2 28.1 1.0 F3 A:ULT601 2.2 25.2 1.0 C14 A:ULT601 2.4 22.7 1.0 N1 A:ULT601 3.0 24.1 1.0 C9 A:ULT601 3.2 22.4 1.0 C13 A:ULT601 3.3 24.9 1.0 CD A:GLN484 3.3 32.2 1.0 C8 A:ULT601 3.3 21.6 1.0 NE2 A:GLN484 3.4 29.6 1.0 CG A:GLN484 3.5 28.1 1.0 CB A:LEU483 3.5 23.4 1.0 N A:GLN484 3.6 23.7 1.0 C A:LEU483 3.8 22.9 1.0 OE1 A:GLN484 3.8 33.0 1.0 CA A:GLN484 4.0 25.0 1.0 O4 A:ULT601 4.1 25.0 1.0 O A:VAL480 4.1 26.7 1.0 O A:LEU483 4.1 23.8 1.0 CG1 A:VAL480 4.3 27.9 1.0 CA A:LEU483 4.3 22.8 1.0 CB A:GLN484 4.3 25.8 1.0 C10 A:ULT601 4.4 23.6 1.0 C7 A:ULT601 4.5 21.9 1.0 C12 A:ULT601 4.5 24.2 1.0 CD1 A:LEU483 4.6 25.4 1.0 CG A:LEU483 4.7 23.9 1.0 C16 A:ULT601 4.8 22.6 1.0 CD1 A:LEU505 4.9 24.8 1.0 O A:HOH713 5.0 41.1 1.0 C11 A:ULT601 5.0 24.2 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Allosteric Ligand FM156


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 FM156 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:25.2 occ:1.00 F3 A:ULT601 0.0 25.2 1.0 C15 A:ULT601 1.3 23.7 1.0 F1 A:ULT601 2.1 28.1 1.0 F2 A:ULT601 2.2 27.2 1.0 C14 A:ULT601 2.4 22.7 1.0 C8 A:ULT601 2.8 21.6 1.0 C9 A:ULT601 2.9 22.4 1.0 N1 A:ULT601 3.1 24.1 1.0 C7 A:ULT601 3.4 21.9 1.0 NE2 A:GLN484 3.4 29.6 1.0 C13 A:ULT601 3.5 24.9 1.0 CD1 A:LEU505 3.6 24.8 1.0 O A:LEU505 3.7 25.8 1.0 CZ A:PHE506 3.7 27.0 1.0 CB A:LEU505 3.7 22.8 1.0 O4 A:ULT601 3.8 25.0 1.0 CD A:GLN484 3.9 32.2 1.0 CE2 A:PHE506 4.0 27.3 1.0 C16 A:ULT601 4.0 22.6 1.0 CE1 A:PHE506 4.0 26.8 1.0 CG A:LEU505 4.0 24.3 1.0 C6 A:ULT601 4.2 22.4 1.0 C A:LEU505 4.2 23.9 1.0 C10 A:ULT601 4.2 23.6 1.0 OE1 A:GLN484 4.3 33.0 1.0 O3 A:ULT601 4.4 23.6 1.0 O A:HOH713 4.4 41.1 1.0 CA A:LEU505 4.4 23.8 1.0 CD2 A:PHE506 4.5 25.5 1.0 CD1 A:PHE506 4.5 27.4 1.0 C12 A:ULT601 4.7 24.2 1.0 CG A:GLN484 4.7 28.1 1.0 CG A:PHE506 4.8 25.5 1.0 C11 A:ULT601 5.0 24.2 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