Fluorine in PDB 6ucg: Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28

The structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28, PDB code: 6ucg was solved by R.L.Palte, G.Parthasarathy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.11 / 2.87
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.440, 108.440, 104.320, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 26

The structure of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28 (pdb code 6ucg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28, PDB code: 6ucg:

Fluorine binding site 1 out of 1 in the Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Retinoic Acid Receptor-Related Orphan Receptor (Ror) Gamma in Complex with Allosteric Compound 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:83.2 occ:1.00 F A:Q3Y601 0.0 83.2 1.0 C5 A:Q3Y601 1.4 82.1 1.0 C A:Q3Y601 2.3 79.6 1.0 C4 A:Q3Y601 2.4 81.2 1.0 C6 A:Q3Y601 3.1 76.1 1.0 C17 A:Q3Y601 3.1 68.6 1.0 N2 A:Q3Y601 3.2 71.0 1.0 CD1 A:LEU501 3.3 89.9 1.0 CG2 A:ILE328 3.4 71.2 1.0 C1 A:Q3Y601 3.6 79.9 1.0 C3 A:Q3Y601 3.6 81.9 1.0 C18 A:Q3Y601 3.7 72.0 1.0 CD2 A:LEU501 3.8 89.4 1.0 CD2 A:LEU505 4.1 0.8 1.0 C2 A:Q3Y601 4.1 80.9 1.0 CG A:LEU501 4.2 90.8 1.0 CB A:ALA357 4.2 61.4 1.0 O A:LEU353 4.2 77.0 1.0 N A:Q3Y601 4.3 77.7 1.0 O3 A:Q3Y601 4.3 74.5 1.0 CD1 A:ILE328 4.4 82.5 1.0 C21 A:Q3Y601 4.5 70.3 1.0 N1 A:Q3Y601 4.6 82.2 1.0 CB A:ILE328 4.7 71.7 1.0 CG A:LEU505 4.8 0.3 1.0 C A:LEU353 4.8 77.8 1.0 CG1 A:ILE328 4.8 72.5 1.0 C19 A:Q3Y601 4.9 70.6 1.0 CA A:LYS354 5.0 71.3 1.0 C20 A:Q3Y601 5.0 69.2 1.0

H.Zhang, B.T.Lapointe, N.Anthony, R.Azevedo, J.Cals, C.C.Correll, M.Daniels, S.Deshmukh, H.Van Eenenaam, H.Ferguson, L.G.Hegde, W.J.Karstens, J.Maclean, J.R.Miller, L.Y.Moy, V.Simov, S.Nagpal, A.Oubrie, R.L.Palte, G.Parthasarathy, N.Sciammetta, M.Van Der Stelt, J.D.Woodhouse, B.W.Trotter, K.Barr. Discovery Ofn-(Indazol-3-Yl)Piperidine-4-Carboxylic Acids As Ror Gamma T Allosteric Inhibitors For Autoimmune Diseases. Acs Med.Chem.Lett. V. 11 114 2020.
ISSN: ISSN 1948-5875
PubMed: 32071676
DOI: 10.1021/ACSMEDCHEMLETT.9B00431