Fluorine in PDB 6t4k: Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871, PDB code: 6t4k 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)	93.81 / 1.89
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.317, 108.317, 108.520, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 20.5

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871 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 Desmosterol and Allosteric Ligand MRL871 (pdb code 6t4k). 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 Desmosterol and Allosteric Ligand MRL871, PDB code: 6t4k:
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 Desmosterol and Allosteric Ligand MRL871


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 Desmosterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:57.4 occ:1.00 F2 A:4F1602 0.0 57.4 1.0 C15 A:4F1602 1.3 61.3 1.0 F1 A:4F1602 2.1 59.7 1.0 F A:4F1602 2.1 56.1 1.0 C14 A:4F1602 2.4 55.6 1.0 C8 A:4F1602 2.7 54.1 1.0 C9 A:4F1602 2.9 49.1 1.0 O2 A:4F1602 3.0 50.5 1.0 N1 A:4F1602 3.2 49.9 1.0 OE1 A:GLN484 3.3 67.6 0.4 C13 A:4F1602 3.5 52.6 1.0 CB A:LEU505 3.6 89.1 1.0 N A:4F1602 3.6 49.9 1.0 CD2 A:LEU505 3.7 84.6 1.0 CD A:GLN484 3.7 66.3 0.4 CE1 A:PHE506 3.9 72.8 1.0 C16 A:4F1602 4.0 48.2 1.0 CG A:LEU505 4.1 87.2 1.0 CG A:GLN484 4.1 65.1 0.6 O A:LEU505 4.1 0.1 1.0 CG A:GLN484 4.2 65.0 0.4 C10 A:4F1602 4.2 51.8 1.0 CD1 A:LEU505 4.3 83.7 1.0 CD1 A:PHE506 4.3 69.1 1.0 CZ A:PHE506 4.3 73.7 1.0 C A:LEU505 4.4 90.2 1.0 NE2 A:GLN484 4.5 61.3 0.4 CA A:LEU505 4.5 96.2 1.0 C7 A:4F1602 4.5 49.0 1.0 C17 A:4F1602 4.6 51.9 1.0 C12 A:4F1602 4.7 48.4 1.0 C21 A:4F1602 4.8 48.9 1.0 OE1 A:GLN484 4.8 70.5 0.6 CD A:GLN484 4.9 65.5 0.6 C11 A:4F1602 5.0 44.6 1.0 CG1 A:VAL480 5.0 52.0 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871


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 Desmosterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:59.7 occ:1.00 F1 A:4F1602 0.0 59.7 1.0 C15 A:4F1602 1.3 61.3 1.0 F A:4F1602 2.1 56.1 1.0 F2 A:4F1602 2.1 57.4 1.0 C14 A:4F1602 2.4 55.6 1.0 C13 A:4F1602 2.8 52.6 1.0 CD A:GLN484 3.5 66.3 0.4 CB A:GLN487 3.5 65.6 1.0 OE1 A:GLN484 3.6 67.6 0.4 NE2 A:GLN484 3.6 61.3 0.4 CG A:GLN487 3.6 64.8 1.0 C9 A:4F1602 3.7 49.1 1.0 O A:LEU505 3.8 0.1 1.0 CG A:GLN484 4.0 65.1 0.6 CG A:GLN484 4.0 65.0 0.4 CA A:GLN484 4.1 60.1 0.4 CA A:GLN484 4.1 59.9 0.6 C12 A:4F1602 4.1 48.4 1.0 CZ A:PHE506 4.2 73.7 1.0 O A:LEU483 4.2 54.1 1.0 CE1 A:PHE506 4.2 72.8 1.0 C8 A:4F1602 4.3 54.1 1.0 CE2 A:PHE506 4.4 70.2 1.0 CD A:GLN487 4.4 65.5 1.0 C A:LEU483 4.5 55.4 1.0 N A:GLN484 4.5 53.5 1.0 CD1 A:PHE506 4.5 69.1 1.0 C A:LEU505 4.5 90.2 1.0 O2 A:4F1602 4.5 50.5 1.0 CB A:GLN484 4.6 64.2 0.6 CD2 A:PHE506 4.6 67.9 1.0 CB A:GLN484 4.6 64.3 0.4 CG A:PHE506 4.7 71.5 1.0 OE1 A:GLN487 4.7 67.1 1.0 C10 A:4F1602 4.8 51.8 1.0 CB A:LEU505 4.8 89.1 1.0 C11 A:4F1602 5.0 44.6 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871


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 Desmosterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:56.1 occ:1.00 F A:4F1602 0.0 56.1 1.0 C15 A:4F1602 1.3 61.3 1.0 F1 A:4F1602 2.1 59.7 1.0 F2 A:4F1602 2.1 57.4 1.0 C14 A:4F1602 2.4 55.6 1.0 O2 A:4F1602 3.0 50.5 1.0 CG A:GLN484 3.1 65.1 0.6 C9 A:4F1602 3.2 49.1 1.0 N A:GLN484 3.2 53.5 1.0 CG A:GLN484 3.2 65.0 0.4 C13 A:4F1602 3.3 52.6 1.0 C8 A:4F1602 3.3 54.1 1.0 CB A:LEU483 3.3 47.8 1.0 C A:LEU483 3.3 55.4 1.0 CD A:GLN484 3.5 66.3 0.4 CA A:GLN484 3.5 59.9 0.6 CA A:GLN484 3.5 60.1 0.4 O A:LEU483 3.7 54.1 1.0 OE1 A:GLN484 3.7 67.6 0.4 O A:VAL480 3.8 52.3 1.0 CB A:GLN484 3.9 64.2 0.6 CB A:GLN484 3.9 64.3 0.4 CA A:LEU483 3.9 51.4 1.0 NE2 A:GLN484 4.2 61.3 0.4 CD A:GLN484 4.4 65.5 0.6 N1 A:4F1602 4.4 49.9 1.0 C10 A:4F1602 4.4 51.8 1.0 C12 A:4F1602 4.5 48.4 1.0 CG1 A:VAL480 4.6 52.0 1.0 CG A:LEU483 4.6 45.0 1.0 CD1 A:LEU483 4.7 44.3 1.0 CB A:GLN487 4.7 65.6 1.0 OE1 A:GLN484 4.8 70.5 0.6 N A:LEU483 4.8 54.2 1.0 C A:VAL480 4.9 52.3 1.0 C A:GLN484 4.9 61.5 1.0 C11 A:4F1602 5.0 44.6 1.0

R.M.J.M.De Vries, F.A.Meijer, R.G.Doveston, L.Brunsveld. Ror(Gamma)T Ligand Binding Domain in Complex with Desmosterol and Allosteric Ligand MRL871 To Be Published.