Fluorine in PDB 6xae: Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists

The structure of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6xae was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.85 / 2.26
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.236, 62.236, 156.811, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 26.5

The structure of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists (pdb code 6xae). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists, PDB code: 6xae:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:27.9 occ:1.00 F1 A:Z7F4000 0.0 27.9 1.0 C16 A:Z7F4000 1.4 27.2 1.0 C15 A:Z7F4000 2.3 27.3 1.0 C17 A:Z7F4000 2.3 27.2 1.0 H14 A:Z7F4000 2.6 32.8 0.0 H15 A:Z7F4000 2.6 32.7 0.0 CG2 A:ILE400 3.4 25.6 1.0 CD1 A:ILE397 3.4 33.6 1.0 CG2 A:ILE397 3.5 31.6 1.0 C14 A:Z7F4000 3.6 27.6 1.0 C18 A:Z7F4000 3.6 27.3 1.0 CE1 A:PHE401 3.6 31.9 1.0 CD1 A:PHE401 3.9 31.4 1.0 CB A:ILE400 4.0 25.2 1.0 CD1 A:ILE400 4.0 25.2 1.0 H7 A:Z7F4000 4.0 28.0 0.0 C13 A:Z7F4000 4.1 27.4 1.0 CE2 A:PHE388 4.1 25.3 1.0 CD2 A:PHE388 4.1 25.0 1.0 CA A:ILE397 4.2 30.6 1.0 CB A:ILE397 4.2 31.1 1.0 O A:ILE397 4.3 29.3 1.0 CG1 A:ILE397 4.4 32.2 1.0 H13 A:Z7F4000 4.5 33.1 0.0 H16 A:Z7F4000 4.5 32.8 0.0 CZ A:PHE388 4.6 24.9 1.0 CG1 A:ILE400 4.6 24.6 1.0 CG A:PHE388 4.6 24.6 1.0 C A:ILE397 4.7 29.8 1.0 CZ A:PHE401 4.8 31.6 1.0 C10 A:Z7F4000 5.0 23.4 1.0 CE1 A:PHE388 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in the Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:24.1 occ:1.00 F2 A:Z7F4000 0.0 24.1 1.0 C21 A:Z7F4000 1.3 24.1 1.0 C22 A:Z7F4000 2.3 24.1 1.0 C20 A:Z7F4000 2.3 24.6 1.0 H17 A:Z7F4000 2.3 28.4 0.0 H1 A:Z7F4000 2.5 28.4 0.0 H19 A:Z7F4000 2.6 29.0 0.0 C19 A:Z7F4000 2.8 23.7 1.0 CE2 A:TYR502 3.1 20.1 1.0 CA A:ALA321 3.2 22.0 1.0 N A:ALA321 3.4 22.1 1.0 H18 A:Z7F4000 3.4 28.4 0.0 C2 A:Z7F4000 3.5 23.7 1.0 OH A:TYR502 3.5 21.2 1.0 C23 A:Z7F4000 3.6 24.5 1.0 C25 A:Z7F4000 3.6 25.8 1.0 CZ A:TYR502 3.6 20.2 1.0 C A:CYS320 3.7 22.9 1.0 CB A:ALA321 3.7 21.9 1.0 O A:CYS320 3.8 23.1 1.0 CD2 A:LEU324 3.9 21.6 1.0 O1 A:Z7F4000 3.9 23.0 1.0 NE2 A:HIS479 4.0 33.2 1.0 CD2 A:TYR502 4.1 20.0 1.0 C24 A:Z7F4000 4.1 25.2 1.0 CB A:LEU324 4.1 20.2 1.0 C1 A:Z7F4000 4.1 23.2 1.0 CB A:CYS320 4.3 23.9 1.0 H20 A:Z7F4000 4.5 29.4 0.0 H2 A:Z7F4000 4.5 28.8 0.0 C3 A:Z7F4000 4.5 24.0 1.0 C A:ALA321 4.5 22.3 1.0 CA A:CYS320 4.6 23.3 1.0 CG A:LEU324 4.6 20.9 1.0 O A:TRP317 4.6 29.5 1.0 CE1 A:HIS479 4.7 33.6 1.0 CD2 A:HIS479 4.8 32.0 1.0 CE1 A:TYR502 4.9 19.5 1.0 O A:ALA321 4.9 22.5 1.0

L.S.Harikrishnan, P.Gill, M.G.Kamau, L.Y.Qin, Z.Ruan, D.Omalley, T.Huynh, S.Stachura, C.L.Cavallaro, Z.Lu, J.J.W.Duan, C.A.Weigelt, J.S.Sack, M.Ruzanov, J.Khan, M.Gururajan, J.J.Wong, Y.Huang, M.Yarde, Z.Li, C.Chen, H.Sun, V.Borowski, A.Murtaza, B.E.Fink. Substituted Benzyloxytricyclic Compounds As Retinoic Acid-Related Orphan Receptor Gamma T Agonists Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
PubMed: 32334911
DOI: 10.1016/J.BMCL.2020.127204