Fluorine in PDB 6t4y: Ror(Gamma)T Ligand Binding Domain in Complex with 25- Hydroxycholesterol and Allosteric Ligand MRL871

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with 25- Hydroxycholesterol and Allosteric Ligand MRL871, PDB code: 6t4y 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)	93.97 / 1.95
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.509, 108.509, 105.040, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 21.5

The structure of Ror(Gamma)T Ligand Binding Domain in Complex with 25- 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 25- Hydroxycholesterol and Allosteric Ligand MRL871 (pdb code 6t4y). 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 25- Hydroxycholesterol and Allosteric Ligand MRL871, PDB code: 6t4y:
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 25- 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 25- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:59.1 occ:1.00 F2 A:4F1602 0.0 59.1 1.0 C15 A:4F1602 1.3 53.9 1.0 F1 A:4F1602 2.1 60.8 1.0 F A:4F1602 2.1 52.9 1.0 C14 A:4F1602 2.4 50.7 1.0 C13 A:4F1602 2.7 50.3 1.0 CB A:GLN487 3.5 63.8 1.0 OE1 A:GLN484 3.5 63.2 0.5 CD A:GLN484 3.5 62.9 0.5 CG A:GLN487 3.5 68.0 1.0 NE2 A:GLN484 3.6 55.0 0.5 C9 A:4F1602 3.6 48.7 1.0 O A:LEU505 3.8 92.1 1.0 CG A:GLN484 4.0 62.8 0.6 O A:LEU483 4.1 57.2 1.0 C12 A:4F1602 4.1 49.7 1.0 CA A:GLN484 4.2 56.8 0.6 CA A:GLN484 4.2 57.2 0.5 CE2 A:PHE506 4.2 55.4 1.0 CZ A:PHE506 4.2 68.8 1.0 C8 A:4F1602 4.2 47.5 1.0 CG A:GLN484 4.3 63.3 0.5 CD A:GLN487 4.4 58.6 1.0 C A:LEU483 4.4 57.5 1.0 N A:GLN484 4.5 56.1 1.0 CD2 A:PHE506 4.5 64.9 1.0 CE1 A:PHE506 4.5 68.5 1.0 O2 A:4F1602 4.5 45.5 1.0 C A:LEU505 4.7 87.9 1.0 CB A:GLN484 4.7 60.7 0.6 OE1 A:GLN487 4.7 61.5 1.0 CG A:PHE506 4.7 74.7 1.0 CD1 A:PHE506 4.8 69.5 1.0 C10 A:4F1602 4.8 53.3 1.0 CB A:GLN484 4.8 60.2 0.5 CB A:LEU483 4.9 46.7 1.0 CA A:GLN487 4.9 58.7 1.0 C11 A:4F1602 4.9 50.4 1.0 N1 A:4F1602 5.0 45.7 1.0

Fluorine binding site 2 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with 25- 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 25- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:60.8 occ:1.00 F1 A:4F1602 0.0 60.8 1.0 C15 A:4F1602 1.3 53.9 1.0 F2 A:4F1602 2.1 59.1 1.0 F A:4F1602 2.1 52.9 1.0 C14 A:4F1602 2.4 50.7 1.0 C8 A:4F1602 2.7 47.5 1.0 C9 A:4F1602 2.9 48.7 1.0 O2 A:4F1602 3.1 45.5 1.0 N1 A:4F1602 3.2 45.7 1.0 NE2 A:GLN484 3.3 55.0 0.5 C13 A:4F1602 3.5 50.3 1.0 N A:4F1602 3.6 49.9 1.0 CD1 A:LEU505 3.7 76.7 1.0 CB A:LEU505 3.7 74.5 1.0 O A:LEU505 3.8 92.1 1.0 CD A:GLN484 3.8 62.9 0.5 CG A:LEU505 3.9 69.7 1.0 C16 A:4F1602 4.0 46.5 1.0 CE1 A:PHE506 4.1 68.5 1.0 CG A:GLN484 4.2 62.8 0.6 C10 A:4F1602 4.2 53.3 1.0 CZ A:PHE506 4.3 68.8 1.0 C A:LEU505 4.3 87.9 1.0 OE1 A:GLN484 4.4 63.2 0.5 CG A:GLN484 4.4 63.3 0.5 CA A:LEU505 4.5 82.6 1.0 CD1 A:PHE506 4.5 69.5 1.0 C7 A:4F1602 4.5 47.2 1.0 C17 A:4F1602 4.7 51.0 1.0 C12 A:4F1602 4.7 49.7 1.0 C21 A:4F1602 4.8 52.3 1.0 OE1 A:GLN484 4.8 62.6 0.6 CE2 A:PHE506 4.9 55.4 1.0 CD A:GLN484 4.9 64.0 0.6 C11 A:4F1602 5.0 50.4 1.0

Fluorine binding site 3 out of 3 in the Ror(Gamma)T Ligand Binding Domain in Complex with 25- 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 25- Hydroxycholesterol and Allosteric Ligand MRL871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:52.9 occ:1.00 F A:4F1602 0.0 52.9 1.0 C15 A:4F1602 1.3 53.9 1.0 F2 A:4F1602 2.1 59.1 1.0 F1 A:4F1602 2.1 60.8 1.0 C14 A:4F1602 2.4 50.7 1.0 O2 A:4F1602 3.1 45.5 1.0 CG A:GLN484 3.1 62.8 0.6 C9 A:4F1602 3.2 48.7 1.0 CB A:LEU483 3.2 46.7 1.0 N A:GLN484 3.3 56.1 1.0 C13 A:4F1602 3.3 50.3 1.0 C8 A:4F1602 3.3 47.5 1.0 CG A:GLN484 3.3 63.3 0.5 C A:LEU483 3.3 57.5 1.0 CD A:GLN484 3.4 62.9 0.5 NE2 A:GLN484 3.5 55.0 0.5 CA A:GLN484 3.5 56.8 0.6 CA A:GLN484 3.6 57.2 0.5 O A:LEU483 3.6 57.2 1.0 O A:VAL480 3.7 57.3 1.0 CA A:LEU483 3.9 50.7 1.0 OE1 A:GLN484 3.9 63.2 0.5 CB A:GLN484 3.9 60.7 0.6 CB A:GLN484 4.0 60.2 0.5 CD A:GLN484 4.3 64.0 0.6 N1 A:4F1602 4.4 45.7 1.0 C10 A:4F1602 4.4 53.3 1.0 CG A:LEU483 4.5 50.8 1.0 C12 A:4F1602 4.5 49.7 1.0 CG1 A:VAL480 4.5 57.2 1.0 CD1 A:LEU483 4.6 50.7 1.0 CB A:GLN487 4.7 63.8 1.0 OE1 A:GLN484 4.7 62.6 0.6 C A:VAL480 4.8 55.1 1.0 N A:LEU483 4.8 51.9 1.0 C A:GLN484 4.9 57.7 1.0 CA A:VAL480 5.0 52.0 1.0 O A:LEU505 5.0 92.1 1.0 C11 A:4F1602 5.0 50.4 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 25-Hydroxycholesterol and Allosteric Ligand MRL871 To Be Published.