Fluorine in PDB 6xfv: Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist

The structure of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist, PDB code: 6xfv 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)	48.93 / 2.15
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	97.867, 97.867, 130.355, 90.00, 90.00, 120.00
R / Rfree (%)	25.3 / 27.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist (pdb code 6xfv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist, PDB code: 6xfv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:54.2 occ:1.00 F1 A:V27500 0.0 54.2 1.0 C2 A:V27500 1.3 54.5 1.0 F3 A:V27500 2.1 54.3 1.0 F4 A:V27500 2.1 54.0 1.0 C5 A:V27500 2.4 55.8 1.0 F9 A:V27500 2.8 56.2 1.0 O10 A:V27500 2.9 55.0 1.0 C6 A:V27500 3.0 56.2 1.0 F8 A:V27500 3.3 56.7 1.0 O A:HOH630 3.5 56.8 1.0 C12 A:V27500 3.7 57.6 1.0 CD1 A:TRP296 4.1 56.1 1.0 F7 A:V27500 4.2 55.7 1.0 C13 A:V27500 4.5 58.2 1.0 C17 A:V27500 4.6 58.3 1.0 CD1 A:LEU462 4.6 63.1 1.0 CD2 A:LEU370 4.7 43.5 1.0 NE1 A:TRP296 4.8 57.4 1.0 CB A:CYS299 4.9 44.3 1.0 O A:ARG461 4.9 61.3 1.0

Fluorine binding site 2 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:54.3 occ:1.00 F3 A:V27500 0.0 54.3 1.0 C2 A:V27500 1.3 54.5 1.0 F4 A:V27500 2.1 54.0 1.0 F1 A:V27500 2.1 54.2 1.0 C5 A:V27500 2.4 55.8 1.0 O10 A:V27500 2.7 55.0 1.0 O A:HOH630 2.8 56.8 1.0 C12 A:V27500 3.0 57.6 1.0 C13 A:V27500 3.2 58.2 1.0 CB A:CYS299 3.2 44.3 1.0 C6 A:V27500 3.8 56.2 1.0 N A:ALA300 3.9 43.1 1.0 C A:CYS299 3.9 43.1 1.0 C17 A:V27500 4.0 58.3 1.0 CA A:CYS299 4.2 44.2 1.0 F9 A:V27500 4.2 56.2 1.0 F8 A:V27500 4.3 56.7 1.0 C15 A:V27500 4.3 59.1 1.0 O A:CYS299 4.4 42.3 1.0 CD1 A:TRP296 4.4 56.1 1.0 CA A:ALA300 4.4 43.8 1.0 O A:TRP296 4.5 48.8 1.0 SG A:CYS299 4.6 47.9 1.0 F7 A:V27500 4.8 55.7 1.0 CD1 A:LEU462 4.9 63.1 1.0 CA A:TRP296 4.9 48.4 1.0 CB A:ALA300 4.9 44.0 1.0 C19 A:V27500 4.9 58.9 1.0 NE2 A:HIS458 5.0 67.4 1.0

Fluorine binding site 3 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:54.0 occ:1.00 F4 A:V27500 0.0 54.0 1.0 C2 A:V27500 1.3 54.5 1.0 F3 A:V27500 2.1 54.3 1.0 F1 A:V27500 2.1 54.2 1.0 C5 A:V27500 2.4 55.8 1.0 C12 A:V27500 2.9 57.6 1.0 F8 A:V27500 2.9 56.7 1.0 C6 A:V27500 3.2 56.2 1.0 C17 A:V27500 3.2 58.3 1.0 CB A:CYS299 3.3 44.3 1.0 CD1 A:LEU370 3.4 43.7 1.0 CD2 A:LEU370 3.6 43.5 1.0 O10 A:V27500 3.6 55.0 1.0 C13 A:V27500 3.8 58.2 1.0 SG A:CYS299 3.8 47.9 1.0 F9 A:V27500 3.8 56.2 1.0 CG A:LEU370 4.1 43.8 1.0 C19 A:V27500 4.3 58.9 1.0 F7 A:V27500 4.3 55.7 1.0 O A:MET295 4.6 44.1 1.0 CA A:TRP296 4.6 48.4 1.0 O A:HOH630 4.6 56.8 1.0 CA A:CYS299 4.7 44.2 1.0 C15 A:V27500 4.7 59.1 1.0 CB A:LEU370 4.9 43.8 1.0 CD1 A:TRP296 4.9 56.1 1.0 C21 A:V27500 5.0 59.9 1.0

Fluorine binding site 4 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:55.7 occ:1.00 F7 A:V27500 0.0 55.7 1.0 C6 A:V27500 1.3 56.2 1.0 F9 A:V27500 2.1 56.2 1.0 F8 A:V27500 2.2 56.7 1.0 C5 A:V27500 2.4 55.8 1.0 O10 A:V27500 2.8 55.0 1.0 C12 A:V27500 2.8 57.6 1.0 C17 A:V27500 3.1 58.3 1.0 CE1 A:HIS458 3.3 67.6 1.0 NE2 A:HIS458 3.4 67.4 1.0 CD2 A:LEU375 3.6 46.3 1.0 CD1 A:ILE379 3.8 51.0 1.0 C2 A:V27500 3.8 54.5 1.0 ND1 A:HIS458 3.8 66.9 1.0 C13 A:V27500 3.9 58.2 1.0 CD2 A:HIS458 3.9 66.1 1.0 CG A:HIS458 4.2 64.5 1.0 F1 A:V27500 4.2 54.2 1.0 C19 A:V27500 4.3 58.9 1.0 CG A:LEU375 4.3 46.3 1.0 F4 A:V27500 4.3 54.0 1.0 CG1 A:ILE376 4.5 42.4 1.0 F3 A:V27500 4.8 54.3 1.0 C15 A:V27500 4.9 59.1 1.0 CD1 A:ILE376 4.9 44.1 1.0

Fluorine binding site 5 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:56.7 occ:1.00 F8 A:V27500 0.0 56.7 1.0 C6 A:V27500 1.3 56.2 1.0 F9 A:V27500 2.1 56.2 1.0 F7 A:V27500 2.2 55.7 1.0 C5 A:V27500 2.4 55.8 1.0 F4 A:V27500 2.9 54.0 1.0 C17 A:V27500 3.0 58.3 1.0 C2 A:V27500 3.0 54.5 1.0 C12 A:V27500 3.1 57.6 1.0 F1 A:V27500 3.3 54.2 1.0 O10 A:V27500 3.6 55.0 1.0 CD1 A:LEU370 3.7 43.7 1.0 CD1 A:ILE376 4.0 44.1 1.0 CB A:CYS372 4.1 48.6 1.0 SG A:CYS372 4.1 53.5 1.0 CG1 A:ILE376 4.2 42.4 1.0 F3 A:V27500 4.3 54.3 1.0 C19 A:V27500 4.3 58.9 1.0 C13 A:V27500 4.4 58.2 1.0 CD2 A:LEU375 4.6 46.3 1.0 CG A:LEU370 4.7 43.8 1.0 CB A:LEU370 4.7 43.8 1.0 CD2 A:LEU370 5.0 43.5 1.0

Fluorine binding site 6 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:56.2 occ:1.00 F9 A:V27500 0.0 56.2 1.0 C6 A:V27500 1.3 56.2 1.0 F8 A:V27500 2.1 56.7 1.0 F7 A:V27500 2.1 55.7 1.0 C5 A:V27500 2.4 55.8 1.0 O10 A:V27500 2.7 55.0 1.0 F1 A:V27500 2.8 54.2 1.0 C2 A:V27500 3.1 54.5 1.0 CD2 A:LEU375 3.5 46.3 1.0 CB A:ARG461 3.6 62.6 1.0 C12 A:V27500 3.7 57.6 1.0 F4 A:V27500 3.8 54.0 1.0 NE2 A:HIS458 3.9 67.4 1.0 CD2 A:HIS458 4.0 66.1 1.0 F3 A:V27500 4.2 54.3 1.0 SG A:CYS372 4.3 53.5 1.0 C17 A:V27500 4.3 58.3 1.0 CE1 A:HIS458 4.5 67.6 1.0 CG A:HIS458 4.6 64.5 1.0 O A:HIS458 4.7 59.8 1.0 CG A:LEU375 4.8 46.3 1.0 CD1 A:LEU462 4.8 63.1 1.0 CB A:CYS372 4.8 48.6 1.0 C13 A:V27500 4.8 58.2 1.0 C A:ARG461 4.9 61.4 1.0 CA A:ARG461 4.9 61.6 1.0 ND1 A:HIS458 4.9 66.9 1.0

Fluorine binding site 7 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:95.7 occ:1.00 F1 B:V27500 0.0 95.7 1.0 C2 B:V27500 1.3 95.8 1.0 F4 B:V27500 2.1 95.8 1.0 F3 B:V27500 2.1 95.5 1.0 C5 B:V27500 2.4 96.1 1.0 F8 B:V27500 2.8 96.1 1.0 C12 B:V27500 3.0 96.2 1.0 C6 B:V27500 3.0 96.1 1.0 C13 B:V27500 3.2 96.2 1.0 CD1 B:LEU370 3.5 42.9 1.0 CB B:CYS299 3.5 42.0 1.0 CD2 B:LEU370 3.6 43.6 1.0 O10 B:V27500 3.6 96.1 1.0 F9 B:V27500 3.6 96.2 1.0 C17 B:V27500 4.0 96.3 1.0 CG B:LEU370 4.1 43.4 1.0 SG B:CYS299 4.2 44.8 1.0 F7 B:V27500 4.2 96.0 1.0 C15 B:V27500 4.3 96.2 1.0 CA B:TRP296 4.6 49.1 1.0 CD1 B:TRP296 4.7 55.1 1.0 O B:MET295 4.8 44.9 1.0 CB B:LEU370 4.8 44.1 1.0 CA B:CYS299 4.9 42.0 1.0 C19 B:V27500 4.9 96.3 1.0

Fluorine binding site 8 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:95.5 occ:1.00 F3 B:V27500 0.0 95.5 1.0 C2 B:V27500 1.3 95.8 1.0 F4 B:V27500 2.1 95.8 1.0 F1 B:V27500 2.1 95.7 1.0 C5 B:V27500 2.4 96.1 1.0 F9 B:V27500 2.7 96.2 1.0 O10 B:V27500 2.8 96.1 1.0 C6 B:V27500 3.0 96.1 1.0 F8 B:V27500 3.4 96.1 1.0 C12 B:V27500 3.7 96.2 1.0 CD1 B:TRP296 3.8 55.1 1.0 F7 B:V27500 4.2 96.0 1.0 CD1 B:LEU462 4.4 89.7 1.0 NE1 B:TRP296 4.5 55.9 1.0 C17 B:V27500 4.5 96.3 1.0 C13 B:V27500 4.5 96.2 1.0 O B:ARG461 4.8 87.4 1.0 CG B:TRP296 4.9 53.7 1.0 CD2 B:LEU370 4.9 43.6 1.0

Fluorine binding site 9 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:95.8 occ:1.00 F4 B:V27500 0.0 95.8 1.0 C2 B:V27500 1.3 95.8 1.0 F3 B:V27500 2.1 95.5 1.0 F1 B:V27500 2.1 95.7 1.0 C5 B:V27500 2.4 96.1 1.0 O10 B:V27500 2.8 96.1 1.0 C12 B:V27500 2.9 96.2 1.0 C17 B:V27500 3.2 96.3 1.0 CB B:CYS299 3.2 42.0 1.0 N B:ALA300 3.6 40.4 1.0 C B:CYS299 3.7 40.7 1.0 C6 B:V27500 3.8 96.1 1.0 C13 B:V27500 3.8 96.2 1.0 CA B:CYS299 4.0 42.0 1.0 CA B:ALA300 4.2 40.3 1.0 O B:TRP296 4.2 48.9 1.0 CD1 B:TRP296 4.2 55.1 1.0 F9 B:V27500 4.2 96.2 1.0 F8 B:V27500 4.2 96.1 1.0 O B:CYS299 4.2 40.4 1.0 C19 B:V27500 4.3 96.3 1.0 CB B:ALA300 4.6 40.2 1.0 SG B:CYS299 4.7 44.8 1.0 CA B:TRP296 4.7 49.1 1.0 C15 B:V27500 4.8 96.2 1.0 F7 B:V27500 4.8 96.0 1.0 NE1 B:TRP296 4.9 55.9 1.0 C B:TRP296 4.9 48.5 1.0 C21 B:V27500 5.0 96.5 1.0 N B:CYS299 5.0 42.8 1.0

Fluorine binding site 10 out of 12 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Novel Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:96.0 occ:1.00 F7 B:V27500 0.0 96.0 1.0 C6 B:V27500 1.3 96.1 1.0 F8 B:V27500 2.1 96.1 1.0 F9 B:V27500 2.1 96.2 1.0 C5 B:V27500 2.4 96.1 1.0 O10 B:V27500 2.8 96.1 1.0 C12 B:V27500 2.9 96.2 1.0 NE2 B:HIS458 2.9 86.9 1.0 CE1 B:HIS458 3.0 87.4 1.0 C13 B:V27500 3.2 96.2 1.0 CD2 B:HIS458 3.4 86.0 1.0 ND1 B:HIS458 3.6 87.1 1.0 CD2 B:LEU375 3.8 53.5 1.0 C2 B:V27500 3.8 95.8 1.0 CG B:HIS458 3.8 85.4 1.0 C17 B:V27500 3.9 96.3 1.0 CD1 B:ILE379 4.1 53.3 1.0 F3 B:V27500 4.2 95.5 1.0 F1 B:V27500 4.2 95.7 1.0 C15 B:V27500 4.3 96.2 1.0 CG B:LEU375 4.5 52.8 1.0 F4 B:V27500 4.8 95.8 1.0 C19 B:V27500 4.9 96.3 1.0 CB B:HIS458 5.0 84.2 1.0

B.Jiang, J.J.Duan, S.Stachura, A.Karmakar, H.Hemagiri, D.K.Raut, A.K.Gupta, C.A.Weigelt, J.Khan, J.S.Sack, D.R.Wu, M.Yarde, D.R.Shen, M.A.Galella, A.Mathur, Q.Zhao, L.M.Salter-Cid, P.H.Carter, T.G.M.Dhar. Discovery of (3S,4S)-3-Methyl-3-(4-Fluorophenyl)-4-(4-(1,1,1,3,3, 3-Hexafluoro-2-Hydroxyprop-2-Yl)Phenyl)Pyrrolidines As Novel Ror Gamma T Inverse Agonists. Bioorg.Med.Chem.Lett. V. 30 27392 2020.
ISSN: ESSN 1464-3405
PubMed: 32738966
DOI: 10.1016/J.BMCL.2020.127392