Fluorine in PDB 5aph: Ligand Complex of Rorg Lbd

The structure of Ligand Complex of Rorg Lbd, PDB code: 5aph was solved by Y.Xue, A.Aagaard, F.Narjes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.82 / 1.54
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.850, 61.850, 159.000, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.2

The binding sites of Fluorine atom in the Ligand Complex of Rorg Lbd (pdb code 5aph). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Ligand Complex of Rorg Lbd, PDB code: 5aph:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ligand Complex of Rorg Lbd within 5.0Å range: probe atom residue distance (Å) B Occ A:F1510 b:53.6 occ:1.00 F27 A:VYI1510 0.0 53.6 1.0 C16 A:VYI1510 1.3 50.4 1.0 C8 A:VYI1510 2.3 47.7 1.0 C9 A:VYI1510 2.4 49.9 1.0 CE1 A:PHE401 3.4 28.3 1.0 CG2 A:ILE400 3.5 29.2 1.0 C10 A:VYI1510 3.6 48.4 1.0 C11 A:VYI1510 3.6 50.3 1.0 CD1 A:PHE401 3.7 27.1 1.0 CD1 A:ILE397 3.9 29.8 1.0 CB A:ILE400 4.0 26.8 1.0 C18 A:VYI1510 4.1 49.4 1.0 CG2 A:ILE397 4.1 25.6 1.0 CD1 A:ILE400 4.3 31.4 1.0 CE2 A:PHE388 4.4 24.9 1.0 O A:ILE397 4.5 23.2 1.0 CE A:MET365 4.6 34.6 1.0 CZ A:PHE401 4.6 27.3 1.0 CD2 A:PHE388 4.6 23.7 1.0 CZ A:PHE388 4.6 24.4 1.0 CA A:ILE397 4.7 21.7 1.0 CB A:ILE397 4.8 24.5 1.0 CG1 A:ILE400 4.8 26.6 1.0 CG1 A:ILE397 4.9 24.9 1.0

Fluorine binding site 2 out of 2 in the Ligand Complex of Rorg Lbd


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ligand Complex of Rorg Lbd within 5.0Å range: probe atom residue distance (Å) B Occ A:F1510 b:44.5 occ:1.00 F28 A:VYI1510 0.0 44.5 1.0 C17 A:VYI1510 1.3 36.7 1.0 C7 A:VYI1510 2.3 35.9 1.0 C14 A:VYI1510 2.4 34.5 1.0 N23 A:VYI1510 2.8 35.0 1.0 O A:CYS320 3.2 24.2 1.0 C A:CYS320 3.3 24.4 1.0 N A:ALA321 3.3 21.6 1.0 CA A:ALA321 3.4 21.8 1.0 C2 A:VYI1510 3.6 34.1 1.0 CE2 A:TYR502 3.6 22.1 1.0 C4 A:VYI1510 3.6 34.6 1.0 OH A:TYR502 3.9 24.1 1.0 CB A:LEU324 3.9 23.0 1.0 C13 A:VYI1510 3.9 35.1 1.0 CB A:CYS320 3.9 22.2 1.0 CD2 A:LEU324 4.0 29.2 1.0 C1 A:VYI1510 4.1 32.9 1.0 NE2 A:HIS479 4.1 23.5 1.0 CZ A:TYR502 4.1 26.2 1.0 CB A:ALA321 4.2 22.2 1.0 CA A:CYS320 4.2 21.2 1.0 C5 A:VYI1510 4.5 37.1 1.0 C A:ALA321 4.5 24.8 1.0 CD2 A:TYR502 4.6 23.4 1.0 CG A:LEU324 4.6 27.7 1.0 CD2 A:HIS479 4.7 24.3 1.0 O A:ALA321 4.8 24.0 1.0 O A:TRP317 4.9 23.1 1.0 C12 A:VYI1510 4.9 38.4 1.0 C19 A:VYI1510 5.0 42.3 1.0

R.I.Olsson, Y.Xue, S.Von Berg, A.Aagaard, J.Mcpheat, E.L.Hansson, J.Bernstrom, P.Hansson, J.Jirholt, H.Grindebacke, A.Leffler, R.Chen, Y.Xiong, H.Ge, T.G.Hansson, F.Narjes. Benzoxazepines Achieve Potent Suppression of Il-17 Release in Human T-Helper 17 (Th 17) Cells Through An Induced-Fit Binding Mode to the Nuclear Receptor Ror Gamma. Chemmedchem V. 11 207 2016.
ISSN: ESSN 1860-7187
PubMed: 26553345
DOI: 10.1002/CMDC.201500432