Fluorine in PDB 5ufo: Structure of Rorgt Bound to

The structure of Structure of Rorgt Bound to, PDB code: 5ufo was solved by J.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.81 / 2.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	88.811, 88.811, 144.257, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 24.4

The structure of Structure of Rorgt Bound to also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of Rorgt Bound to (pdb code 5ufo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Rorgt Bound to, PDB code: 5ufo:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rorgt Bound to within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:85.9 occ:1.00 F35 A:87J601 0.0 85.9 1.0 C34 A:87J601 1.4 84.7 1.0 F36 A:87J601 2.2 80.4 1.0 F37 A:87J601 2.2 91.9 1.0 C33 A:87J601 2.4 82.1 1.0 H381 A:87J601 2.7 93.6 1.0 C38 A:87J601 2.9 78.0 1.0 NH1 A:ARG367 3.2 36.4 1.0 O A:CYS285 3.4 60.5 1.0 N32 A:87J601 3.5 66.7 1.0 CB A:LEU287 3.5 38.3 1.0 N A:LEU287 3.7 48.9 1.0 CG A:LEU287 3.9 43.5 1.0 CA A:LEU287 4.1 45.8 1.0 O A:LEU287 4.1 59.8 1.0 C39 A:87J601 4.2 71.8 1.0 CB A:GLN286 4.3 46.1 1.0 CD1 A:LEU292 4.4 40.6 1.0 CD1 A:LEU287 4.4 34.9 1.0 CG A:GLN286 4.4 47.1 1.0 CZ A:ARG367 4.5 51.2 1.0 C A:LEU287 4.5 57.0 1.0 C31 A:87J601 4.6 69.7 1.0 C A:CYS285 4.6 41.4 1.0 C A:GLN286 4.7 55.7 1.0 CD A:GLN286 4.8 56.8 1.0 H261 A:87J601 4.9 94.5 1.0 O A:ARG364 4.9 50.1 1.0 H391 A:87J601 4.9 86.1 1.0 OE1 A:GLN286 4.9 62.5 1.0 C30 A:87J601 4.9 75.8 1.0 CA A:GLN286 5.0 52.5 1.0

Fluorine binding site 2 out of 3 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rorgt Bound to within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:80.4 occ:1.00 F36 A:87J601 0.0 80.4 1.0 C34 A:87J601 1.4 84.7 1.0 F35 A:87J601 2.2 85.9 1.0 F37 A:87J601 2.2 91.9 1.0 C33 A:87J601 2.4 82.1 1.0 O A:ARG364 2.8 50.1 1.0 H381 A:87J601 3.0 93.6 1.0 C38 A:87J601 3.0 78.0 1.0 N32 A:87J601 3.3 66.7 1.0 C A:ARG364 3.5 49.5 1.0 NH1 A:ARG367 3.7 36.4 1.0 CB A:ARG367 4.0 41.3 1.0 CB A:ARG364 4.1 33.7 1.0 CA A:MET365 4.1 51.5 1.0 N A:MET365 4.2 52.3 1.0 CD A:ARG367 4.3 50.2 1.0 C39 A:87J601 4.3 71.8 1.0 CA A:ARG364 4.4 42.6 1.0 C31 A:87J601 4.4 69.7 1.0 CG A:ARG367 4.6 45.0 1.0 N A:ALA368 4.6 42.2 1.0 C A:MET365 4.7 56.1 1.0 CB A:ALA368 4.7 45.9 1.0 CD1 A:LEU292 4.8 40.6 1.0 CA A:ARG367 4.8 42.7 1.0 N A:ARG367 4.8 41.5 1.0 CZ A:ARG367 4.8 51.2 1.0 C30 A:87J601 4.9 75.8 1.0 C A:ARG367 4.9 40.9 1.0 O A:MET365 5.0 59.6 1.0 O A:CYS285 5.0 60.5 1.0

Fluorine binding site 3 out of 3 in the Structure of Rorgt Bound to


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Rorgt Bound to within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:91.9 occ:1.00 F37 A:87J601 0.0 91.9 1.0 C34 A:87J601 1.4 84.7 1.0 F35 A:87J601 2.2 85.9 1.0 F36 A:87J601 2.2 80.4 1.0 C33 A:87J601 2.4 82.1 1.0 N32 A:87J601 2.7 66.7 1.0 C38 A:87J601 3.6 78.0 1.0 CB A:ARG364 3.8 33.7 1.0 O A:CYS285 3.8 60.5 1.0 OE1 A:GLN286 3.9 62.5 1.0 H381 A:87J601 4.0 93.6 1.0 C31 A:87J601 4.0 69.7 1.0 CB A:GLN286 4.2 46.1 1.0 O A:ARG364 4.2 50.1 1.0 CD A:ARG364 4.3 35.9 1.0 CD A:GLN286 4.4 56.8 1.0 NH1 A:ARG367 4.4 36.4 1.0 C A:ARG364 4.5 49.5 1.0 CG A:GLN286 4.6 47.1 1.0 H311 A:87J601 4.6 83.6 1.0 CG A:ARG364 4.6 33.1 1.0 NH1 A:ARG364 4.7 40.0 1.0 C39 A:87J601 4.7 71.8 1.0 CA A:ARG364 4.7 42.6 1.0 C A:CYS285 4.8 41.4 1.0 C30 A:87J601 4.9 75.8 1.0 N A:LEU287 5.0 48.9 1.0

D.A.Kummer, M.D.Cummings, M.Abad, J.Barbay, G.Castro, R.Wolin, K.D.Kreutter, U.Maharoof, C.Milligan, R.Nishimura, J.Pierce, C.Schalk-Hihi, J.Spurlino, M.Urbanski, H.Venkatesan, A.Wang, C.Woods, X.Xue, J.P.Edwards, A.M.Fourie, K.Leonard. Identification and Structure Activity Relationships of Quinoline Tertiary Alcohol Modulators of Ror Gamma T. Bioorg. Med. Chem. Lett. V. 27 2047 2017.
ISSN: ESSN 1464-3405
PubMed: 28318945
DOI: 10.1016/J.BMCL.2017.02.044