Fluorine in PDB 6t4u: Ror(Gamma)T Ligand Binding Domain in Complex with 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871, PDB code: 6t4u 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)	54.26 / 2.00
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.515, 108.515, 105.940, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.8

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with 20-Alpha- Hydroxycholesterol 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 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871 (pdb code 6t4u). 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 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871, PDB code: 6t4u:
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 20-Alpha- Hydroxycholesterol 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 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:57.0 occ:1.00 F2 A:4F1803 0.0 57.0 1.0 C15 A:4F1803 1.3 51.4 1.0 F A:4F1803 2.1 54.2 1.0 F1 A:4F1803 2.1 48.7 1.0 C14 A:4F1803 2.4 49.5 1.0 C8 A:4F1803 2.8 49.5 1.0 C9 A:4F1803 2.9 49.7 1.0 O2 A:4F1803 3.1 46.0 1.0 N1 A:4F1803 3.2 48.9 1.0 CB A:LEU505 3.5 78.0 1.0 C13 A:4F1803 3.5 51.8 1.0 N A:4F1803 3.7 49.5 1.0 CD2 A:LEU505 3.9 77.5 1.0 CE1 A:PHE506 3.9 66.2 1.0 C16 A:4F1803 4.1 45.6 1.0 CG A:LEU505 4.1 75.8 1.0 CG A:GLN484 4.1 51.7 1.0 CD1 A:LEU505 4.2 69.6 1.0 O A:LEU505 4.2 90.6 1.0 C10 A:4F1803 4.2 51.8 1.0 CZ A:PHE506 4.3 63.6 1.0 CD1 A:PHE506 4.4 71.5 1.0 NE2 A:GLN484 4.4 69.1 1.0 C A:LEU505 4.5 88.3 1.0 CA A:LEU505 4.5 85.4 1.0 C7 A:4F1803 4.6 51.1 1.0 C17 A:4F1803 4.7 45.7 1.0 C12 A:4F1803 4.7 49.2 1.0 CD A:GLN484 4.8 70.1 1.0 C21 A:4F1803 4.9 47.9 1.0 CG1 A:VAL480 5.0 47.3 1.0 C11 A:4F1803 5.0 49.4 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with 20-Alpha- Hydroxycholesterol 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 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:48.7 occ:1.00 F1 A:4F1803 0.0 48.7 1.0 C15 A:4F1803 1.3 51.4 1.0 F A:4F1803 2.1 54.2 1.0 F2 A:4F1803 2.1 57.0 1.0 C14 A:4F1803 2.4 49.5 1.0 CG A:GLN484 3.0 51.7 1.0 O2 A:4F1803 3.1 46.0 1.0 C9 A:4F1803 3.2 49.7 1.0 N A:GLN484 3.2 50.7 1.0 C13 A:4F1803 3.2 51.8 1.0 C A:LEU483 3.3 50.8 1.0 C8 A:4F1803 3.4 49.5 1.0 CB A:LEU483 3.4 43.4 1.0 CA A:GLN484 3.5 50.8 1.0 O A:LEU483 3.6 52.5 1.0 CB A:GLN484 3.9 56.3 1.0 CA A:LEU483 4.0 48.5 1.0 O A:VAL480 4.0 50.0 1.0 CD A:GLN484 4.2 70.1 1.0 C10 A:4F1803 4.4 51.8 1.0 C12 A:4F1803 4.5 49.2 1.0 N1 A:4F1803 4.5 48.9 1.0 NE2 A:GLN484 4.5 69.1 1.0 CG1 A:VAL480 4.5 47.3 1.0 CB A:GLN487 4.6 55.9 1.0 CG A:LEU483 4.7 46.4 1.0 CD1 A:LEU483 4.8 41.9 1.0 C A:GLN484 4.9 55.0 1.0 C11 A:4F1803 5.0 49.4 1.0 N A:LEU483 5.0 49.8 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with 20-Alpha- Hydroxycholesterol 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 20-Alpha- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F803 b:54.2 occ:1.00 F A:4F1803 0.0 54.2 1.0 C15 A:4F1803 1.3 51.4 1.0 F2 A:4F1803 2.1 57.0 1.0 F1 A:4F1803 2.1 48.7 1.0 C14 A:4F1803 2.4 49.5 1.0 C13 A:4F1803 2.7 51.8 1.0 CG A:GLN487 3.4 59.4 1.0 CB A:GLN487 3.5 55.9 1.0 C9 A:4F1803 3.6 49.7 1.0 O A:LEU505 3.9 90.6 1.0 CZ A:PHE506 4.1 63.6 1.0 CG A:GLN484 4.1 51.7 1.0 C12 A:4F1803 4.1 49.2 1.0 CE1 A:PHE506 4.2 66.2 1.0 CE2 A:PHE506 4.2 62.8 1.0 C8 A:4F1803 4.2 49.5 1.0 CD A:GLN487 4.3 58.0 1.0 O A:LEU483 4.3 52.5 1.0 CA A:GLN484 4.3 50.8 1.0 CD1 A:PHE506 4.5 71.5 1.0 CD2 A:PHE506 4.5 69.0 1.0 C A:LEU505 4.5 88.3 1.0 O2 A:4F1803 4.6 46.0 1.0 C A:LEU483 4.6 50.8 1.0 CG A:PHE506 4.6 75.4 1.0 N A:GLN484 4.6 50.7 1.0 OE1 A:GLN487 4.7 57.1 1.0 C10 A:4F1803 4.7 51.8 1.0 CB A:GLN484 4.8 56.3 1.0 CB A:LEU505 4.8 78.0 1.0 C11 A:4F1803 4.9 49.4 1.0 NE2 A:GLN484 5.0 69.1 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 Cholesterol and Allosteric Ligand MRL871 To Be Published.