Fluorine in PDB 6o98: Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor

The structure of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor, PDB code: 6o98 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)	70.33 / 2.29
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	97.780, 97.780, 126.280, 90.00, 90.00, 120.00
R / Rfree (%)	24.6 / 27.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor (pdb code 6o98). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor, PDB code: 6o98:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.0 occ:1.00 F20 A:L8A601 0.0 72.0 1.0 C9 A:L8A601 1.3 72.2 1.0 F22 A:L8A601 2.1 73.5 1.0 F21 A:L8A601 2.1 72.3 1.0 C7 A:L8A601 2.4 70.7 1.0 O27 A:L8A601 2.8 71.5 1.0 C2 A:L8A601 2.8 68.0 1.0 CD1 A:ILE379 3.3 68.9 1.0 CD1 A:ILE376 3.4 70.9 1.0 C3 A:L8A601 3.5 66.8 1.0 C1 A:L8A601 3.5 67.6 1.0 C16 A:L8A601 3.6 68.5 1.0 C10 A:L8A601 3.7 70.6 1.0 CE1 A:HIS458 4.0 86.6 1.0 C17 A:L8A601 4.1 67.2 1.0 F28 A:L8A601 4.2 70.1 1.0 F29 A:L8A601 4.2 71.3 1.0 ND1 A:HIS458 4.2 87.2 1.0 C4 A:L8A601 4.5 67.2 1.0 CD1 A:LEU370 4.5 62.5 1.0 C6 A:L8A601 4.5 68.5 1.0 C15 A:L8A601 4.6 68.9 1.0 CG1 A:ILE379 4.7 62.1 1.0 F30 A:L8A601 4.8 70.4 1.0 F31 A:L8A601 4.8 69.2 1.0 CG1 A:ILE376 4.9 63.9 1.0 C5 A:L8A601 4.9 68.5 1.0 NE2 A:HIS458 5.0 86.9 1.0

Fluorine binding site 2 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.3 occ:1.00 F21 A:L8A601 0.0 72.3 1.0 C9 A:L8A601 1.3 72.2 1.0 F20 A:L8A601 2.1 72.0 1.0 F22 A:L8A601 2.1 73.5 1.0 C7 A:L8A601 2.4 70.7 1.0 F28 A:L8A601 2.7 70.1 1.0 O27 A:L8A601 2.7 71.5 1.0 ND1 A:HIS458 2.9 87.2 1.0 C10 A:L8A601 3.0 70.6 1.0 CE1 A:HIS458 3.2 86.6 1.0 CH2 A:TRP296 3.4 65.6 1.0 F29 A:L8A601 3.5 71.3 1.0 CZ3 A:TRP296 3.7 64.9 1.0 C2 A:L8A601 3.7 68.0 1.0 CD1 A:ILE376 4.1 70.9 1.0 F30 A:L8A601 4.2 70.4 1.0 CG A:HIS458 4.2 85.3 1.0 NE2 A:HIS458 4.4 86.9 1.0 C1 A:L8A601 4.4 67.6 1.0 CZ2 A:TRP296 4.5 65.3 1.0 C3 A:L8A601 4.6 66.8 1.0 CD1 A:LEU370 4.7 62.5 1.0 CD1 A:ILE379 4.8 68.9 1.0 CE3 A:TRP296 4.9 63.2 1.0 CB A:HIS458 4.9 81.7 1.0 CD2 A:HIS458 4.9 87.2 1.0 CB A:LEU375 5.0 62.6 1.0

Fluorine binding site 3 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:73.5 occ:1.00 F22 A:L8A601 0.0 73.5 1.0 C9 A:L8A601 1.3 72.2 1.0 F20 A:L8A601 2.1 72.0 1.0 F21 A:L8A601 2.1 72.3 1.0 C7 A:L8A601 2.4 70.7 1.0 F29 A:L8A601 2.7 71.3 1.0 C10 A:L8A601 2.9 70.6 1.0 C2 A:L8A601 3.0 68.0 1.0 C1 A:L8A601 3.0 67.6 1.0 CZ3 A:TRP296 3.2 64.9 1.0 F28 A:L8A601 3.4 70.1 1.0 O27 A:L8A601 3.6 71.5 1.0 CH2 A:TRP296 3.7 65.6 1.0 CE3 A:TRP296 3.9 63.2 1.0 CD1 A:LEU370 3.9 62.5 1.0 CB A:CYS299 4.0 56.0 1.0 F30 A:L8A601 4.2 70.4 1.0 C3 A:L8A601 4.2 66.8 1.0 C6 A:L8A601 4.2 68.5 1.0 SG A:CYS299 4.3 60.0 1.0 CD1 A:ILE376 4.7 70.9 1.0 CZ2 A:TRP296 4.7 65.3 1.0 ND1 A:HIS458 4.9 87.2 1.0 CD2 A:TRP296 4.9 61.9 1.0 C17 A:L8A601 4.9 67.2 1.0 C16 A:L8A601 4.9 68.5 1.0

Fluorine binding site 4 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.1 occ:1.00 F28 A:L8A601 0.0 70.1 1.0 C10 A:L8A601 1.3 70.6 1.0 F30 A:L8A601 2.1 70.4 1.0 F29 A:L8A601 2.1 71.3 1.0 C7 A:L8A601 2.4 70.7 1.0 F21 A:L8A601 2.7 72.3 1.0 O27 A:L8A601 2.7 71.5 1.0 C9 A:L8A601 2.9 72.2 1.0 ND1 A:HIS458 3.2 87.2 1.0 F22 A:L8A601 3.4 73.5 1.0 O A:HIS458 3.5 83.5 1.0 CZ3 A:TRP296 3.5 64.9 1.0 CB A:HIS458 3.6 81.7 1.0 C2 A:L8A601 3.7 68.0 1.0 CH2 A:TRP296 3.8 65.6 1.0 CG A:HIS458 3.8 85.3 1.0 C A:HIS458 4.0 84.0 1.0 CB A:LEU462 4.1 80.9 1.0 CA A:HIS458 4.1 80.8 1.0 F20 A:L8A601 4.2 72.0 1.0 CE1 A:HIS458 4.3 86.6 1.0 C1 A:L8A601 4.4 67.6 1.0 CD1 A:LEU462 4.5 85.6 1.0 CE A:MET337 4.6 68.6 1.0 CG A:LEU462 4.7 85.5 1.0 C3 A:L8A601 4.7 66.8 1.0 CE3 A:TRP296 4.8 63.2 1.0 N A:LEU462 4.8 80.8 1.0 CA A:LEU462 4.9 80.9 1.0 CD2 A:LEU462 4.9 87.6 1.0 CD2 A:HIS458 5.0 87.2 1.0

Fluorine binding site 5 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:71.3 occ:1.00 F29 A:L8A601 0.0 71.3 1.0 C10 A:L8A601 1.3 70.6 1.0 F28 A:L8A601 2.1 70.1 1.0 F30 A:L8A601 2.1 70.4 1.0 C7 A:L8A601 2.4 70.7 1.0 F22 A:L8A601 2.7 73.5 1.0 C1 A:L8A601 2.9 67.6 1.0 C2 A:L8A601 3.0 68.0 1.0 C9 A:L8A601 3.0 72.2 1.0 CZ3 A:TRP296 3.2 64.9 1.0 CD1 A:LEU462 3.5 85.6 1.0 F21 A:L8A601 3.5 72.3 1.0 O27 A:L8A601 3.6 71.5 1.0 CE3 A:TRP296 4.0 63.2 1.0 CH2 A:TRP296 4.2 65.6 1.0 CD2 A:LEU303 4.2 58.7 1.0 C6 A:L8A601 4.2 68.5 1.0 F20 A:L8A601 4.2 72.0 1.0 C3 A:L8A601 4.3 66.8 1.0 CG A:LEU462 4.3 85.5 1.0 CB A:LEU462 4.4 80.9 1.0 CD2 A:LEU462 4.5 87.6 1.0 CB A:CYS299 4.7 56.0 1.0

Fluorine binding site 6 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.4 occ:1.00 F30 A:L8A601 0.0 70.4 1.0 C10 A:L8A601 1.3 70.6 1.0 F28 A:L8A601 2.1 70.1 1.0 F29 A:L8A601 2.1 71.3 1.0 C7 A:L8A601 2.4 70.7 1.0 O27 A:L8A601 2.8 71.5 1.0 C2 A:L8A601 2.9 68.0 1.0 CE A:MET337 3.3 68.6 1.0 CD2 A:LEU303 3.5 58.7 1.0 C1 A:L8A601 3.6 67.6 1.0 C3 A:L8A601 3.7 66.8 1.0 C9 A:L8A601 3.7 72.2 1.0 F21 A:L8A601 4.2 72.3 1.0 F22 A:L8A601 4.2 73.5 1.0 SD A:MET337 4.2 71.8 1.0 CB A:HIS458 4.2 81.7 1.0 ND1 A:HIS458 4.5 87.2 1.0 CD2 A:LEU462 4.5 87.6 1.0 CG A:HIS458 4.6 85.3 1.0 C6 A:L8A601 4.7 68.5 1.0 CG A:LEU303 4.7 56.5 1.0 CD1 A:LEU462 4.7 85.6 1.0 CD1 A:LEU303 4.7 56.6 1.0 C4 A:L8A601 4.7 67.2 1.0 F20 A:L8A601 4.8 72.0 1.0 O A:HIS458 4.8 83.5 1.0 CB A:LEU462 4.8 80.9 1.0 CG A:LEU462 4.9 85.5 1.0 CG A:MET337 4.9 66.7 1.0 C A:HIS458 5.0 84.0 1.0

Fluorine binding site 7 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:69.2 occ:1.00 F31 A:L8A601 0.0 69.2 1.0 C15 A:L8A601 1.4 68.9 1.0 C14 A:L8A601 2.3 68.5 1.0 C16 A:L8A601 2.4 68.5 1.0 CE1 A:PHE380 3.2 64.7 1.0 CD1 A:ILE379 3.2 68.9 1.0 CE2 A:PHE367 3.6 61.3 1.0 C13 A:L8A601 3.6 67.7 1.0 C17 A:L8A601 3.6 67.2 1.0 CD1 A:PHE380 3.6 63.7 1.0 CG1 A:ILE379 3.8 62.1 1.0 CD2 A:PHE367 3.9 58.5 1.0 CZ A:PHE367 4.0 59.3 1.0 CG2 A:ILE376 4.1 64.1 1.0 C12 A:L8A601 4.1 67.5 1.0 CZ A:PHE380 4.3 63.8 1.0 CG1 A:VAL355 4.5 63.2 1.0 CG A:PHE367 4.5 56.3 1.0 CE A:MET344 4.6 62.2 1.0 CE1 A:PHE367 4.6 60.0 1.0 CD1 A:ILE376 4.7 70.9 1.0 O A:ILE376 4.7 63.5 1.0 F20 A:L8A601 4.8 72.0 1.0 CD1 A:PHE367 4.9 59.1 1.0 CB A:ILE379 4.9 61.9 1.0 CG A:PHE380 5.0 60.8 1.0

Fluorine binding site 8 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:78.6 occ:1.00 F20 B:L8A601 0.0 78.6 1.0 C9 B:L8A601 1.3 78.5 1.0 F22 B:L8A601 2.1 78.3 1.0 F21 B:L8A601 2.1 79.5 1.0 C7 B:L8A601 2.4 77.5 1.0 C2 B:L8A601 2.8 75.8 1.0 O27 B:L8A601 2.9 77.4 1.0 C16 B:L8A601 3.3 77.1 1.0 CD1 B:ILE379 3.3 72.4 1.0 C3 B:L8A601 3.3 75.2 1.0 CD1 B:ILE376 3.4 68.3 1.0 C1 B:L8A601 3.5 74.7 1.0 C10 B:L8A601 3.7 77.4 1.0 C17 B:L8A601 3.9 76.5 1.0 C15 B:L8A601 4.1 78.3 1.0 F29 B:L8A601 4.1 78.1 1.0 F28 B:L8A601 4.2 78.0 1.0 F31 B:L8A601 4.3 79.5 1.0 C4 B:L8A601 4.3 75.0 1.0 CD1 B:LEU370 4.5 67.0 1.0 C6 B:L8A601 4.5 75.0 1.0 F30 B:L8A601 4.8 76.2 1.0 CD2 B:HIS458 4.8 78.7 1.0 CG1 B:ILE379 4.8 66.4 1.0 C5 B:L8A601 4.8 75.5 1.0 SG B:CYS299 4.9 61.6 1.0 CG1 B:ILE376 5.0 62.8 1.0

Fluorine binding site 9 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:79.5 occ:1.00 F21 B:L8A601 0.0 79.5 1.0 C9 B:L8A601 1.3 78.5 1.0 F20 B:L8A601 2.1 78.6 1.0 F22 B:L8A601 2.1 78.3 1.0 C7 B:L8A601 2.4 77.5 1.0 O27 B:L8A601 2.7 77.4 1.0 F28 B:L8A601 2.7 78.0 1.0 C10 B:L8A601 3.0 77.4 1.0 F29 B:L8A601 3.5 78.1 1.0 CH2 B:TRP296 3.6 64.4 1.0 CZ3 B:TRP296 3.6 63.8 1.0 C2 B:L8A601 3.7 75.8 1.0 CD2 B:HIS458 3.8 78.7 1.0 F30 B:L8A601 4.2 76.2 1.0 CD1 B:ILE376 4.2 68.3 1.0 CD1 B:ILE379 4.3 72.4 1.0 C1 B:L8A601 4.5 74.7 1.0 C3 B:L8A601 4.6 75.2 1.0 NE2 B:HIS458 4.6 78.4 1.0 CZ2 B:TRP296 4.7 64.2 1.0 CG B:HIS458 4.7 76.9 1.0 CE3 B:TRP296 4.8 62.3 1.0 CD1 B:LEU370 4.9 67.0 1.0

Fluorine binding site 10 out of 14 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor


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 Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:78.3 occ:1.00 F22 B:L8A601 0.0 78.3 1.0 C9 B:L8A601 1.3 78.5 1.0 F20 B:L8A601 2.1 78.6 1.0 F21 B:L8A601 2.1 79.5 1.0 C7 B:L8A601 2.4 77.5 1.0 F29 B:L8A601 2.6 78.1 1.0 C10 B:L8A601 2.9 77.4 1.0 C2 B:L8A601 3.0 75.8 1.0 C1 B:L8A601 3.1 74.7 1.0 CZ3 B:TRP296 3.3 63.8 1.0 F28 B:L8A601 3.4 78.0 1.0 O27 B:L8A601 3.6 77.4 1.0 CB B:CYS299 3.9 57.5 1.0 CE3 B:TRP296 3.9 62.3 1.0 CH2 B:TRP296 4.0 64.4 1.0 F30 B:L8A601 4.1 76.2 1.0 C3 B:L8A601 4.2 75.2 1.0 SG B:CYS299 4.2 61.6 1.0 CD1 B:LEU370 4.3 67.0 1.0 C6 B:L8A601 4.3 75.0 1.0 C16 B:L8A601 4.7 77.1 1.0 C17 B:L8A601 4.8 76.5 1.0 CD2 B:TRP296 4.9 60.9 1.0 CD1 B:ILE376 4.9 68.3 1.0 CZ2 B:TRP296 4.9 64.2 1.0

J.J.Duan, Z.Lu, B.Jiang, S.Stachura, C.A.Weigelt, J.S.Sack, J.Khan, M.Ruzanov, M.A.Galella, D.R.Wu, M.Yarde, D.R.Shen, D.J.Shuster, V.Borowski, J.H.Xie, L.Zhang, S.Vanteru, A.K.Gupta, A.Mathur, Q.Zhao, W.Foster, L.M.Salter-Cid, P.H.Carter, T.G.M.Dhar. Structure-Based Discovery of Phenyl (3-Phenylpyrrolidin-3-Yl)Sulfones As Selective, Orally Active Ror Gamma T Inverse Agonists. Acs Med Chem Lett V. 10 367 2019.
ISSN: ISSN 1948-5875
PubMed: 30891142
DOI: 10.1021/ACSMEDCHEMLETT.9B00010