Fluorine in PDB 7jh2: Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist

The structure of Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist, PDB code: 7jh2 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)	48.08 / 2.37
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	110.737, 110.737, 96.975, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist (pdb code 7jh2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist, PDB code: 7jh2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:65.4 occ:1.00 F7 A:VBG501 0.0 65.4 1.0 C28 A:VBG501 1.4 64.5 1.0 C29 A:VBG501 2.3 64.3 1.0 C27 A:VBG501 2.3 63.5 1.0 C26 A:VBG501 2.8 61.8 1.0 O4 A:VBG501 3.3 60.2 1.0 F4 A:VBG501 3.6 60.3 1.0 C30 A:VBG501 3.6 64.2 1.0 C32 A:VBG501 3.6 63.7 1.0 CD2 A:LEU375 4.0 44.6 1.0 C31 A:VBG501 4.1 63.8 1.0 F5 A:VBG501 4.3 59.9 1.0 C25 A:VBG501 4.3 59.8 1.0 C23 A:VBG501 4.4 59.0 1.0 C33 A:VBG501 4.8 63.8 1.0 F3 A:VBG501 4.8 57.8 1.0

Fluorine binding site 2 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.8 occ:1.00 F3 A:VBG501 0.0 57.8 1.0 C24 A:VBG501 1.3 58.2 1.0 F1 A:VBG501 2.1 58.0 1.0 F2 A:VBG501 2.1 57.7 1.0 C23 A:VBG501 2.4 59.0 1.0 F4 A:VBG501 2.6 60.3 1.0 O4 A:VBG501 2.8 60.2 1.0 C25 A:VBG501 2.8 59.8 1.0 F6 A:VBG501 3.1 59.8 1.0 CD2 A:LEU375 3.4 44.6 1.0 C1 A:VBG501 3.7 57.5 1.0 CD1 A:ILE376 4.0 42.9 1.0 F5 A:VBG501 4.1 59.9 1.0 C26 A:VBG501 4.1 61.8 1.0 CD1 A:LEU370 4.2 42.3 1.0 CG A:LEU375 4.4 44.6 1.0 C2 A:VBG501 4.4 56.7 1.0 C A:VBG501 4.6 56.5 1.0 SG A:CYS372 4.8 62.6 1.0 C27 A:VBG501 4.8 63.5 1.0 F7 A:VBG501 4.8 65.4 1.0 CD1 A:ILE379 4.9 44.4 1.0 CB A:CYS372 4.9 50.7 1.0

Fluorine binding site 3 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.7 occ:1.00 F2 A:VBG501 0.0 57.7 1.0 C24 A:VBG501 1.3 58.2 1.0 F1 A:VBG501 2.1 58.0 1.0 F3 A:VBG501 2.1 57.8 1.0 C23 A:VBG501 2.4 59.0 1.0 F6 A:VBG501 2.6 59.8 1.0 C1 A:VBG501 2.9 57.5 1.0 C25 A:VBG501 2.9 59.8 1.0 C A:VBG501 3.4 56.5 1.0 CD1 A:LEU370 3.5 42.3 1.0 F4 A:VBG501 3.6 60.3 1.0 O4 A:VBG501 3.6 60.2 1.0 C2 A:VBG501 3.7 56.7 1.0 C21 A:VBG501 3.8 60.6 1.0 C22 A:VBG501 3.9 60.2 1.0 CB A:CYS299 4.1 41.0 1.0 CD1 A:ILE376 4.1 42.9 1.0 F5 A:VBG501 4.1 59.9 1.0 SG A:CYS299 4.1 46.2 1.0 C5 A:VBG501 4.4 56.2 1.0 C3 A:VBG501 4.6 56.3 1.0 C4 A:VBG501 4.9 56.4 1.0 C26 A:VBG501 4.9 61.8 1.0 CG A:LEU370 4.9 43.1 1.0 C20 A:VBG501 5.0 60.8 1.0

Fluorine binding site 4 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:58.0 occ:1.00 F1 A:VBG501 0.0 58.0 1.0 C24 A:VBG501 1.3 58.2 1.0 F3 A:VBG501 2.1 57.8 1.0 F2 A:VBG501 2.1 57.7 1.0 C23 A:VBG501 2.4 59.0 1.0 O4 A:VBG501 2.8 60.2 1.0 C1 A:VBG501 3.0 57.5 1.0 C2 A:VBG501 3.0 56.7 1.0 CD1 A:ILE379 3.2 44.4 1.0 CD1 A:ILE376 3.3 42.9 1.0 C21 A:VBG501 3.6 60.6 1.0 C25 A:VBG501 3.7 59.8 1.0 F6 A:VBG501 4.1 59.8 1.0 C26 A:VBG501 4.1 61.8 1.0 F4 A:VBG501 4.1 60.3 1.0 C3 A:VBG501 4.1 56.3 1.0 CD2 A:LEU375 4.1 44.6 1.0 C A:VBG501 4.1 56.5 1.0 C22 A:VBG501 4.3 60.2 1.0 F A:VBG501 4.3 61.4 1.0 C20 A:VBG501 4.4 60.8 1.0 CG A:LEU375 4.6 44.6 1.0 CG1 A:ILE376 4.7 42.3 1.0 CG1 A:ILE379 4.8 43.1 1.0 F5 A:VBG501 4.8 59.9 1.0 C27 A:VBG501 4.8 63.5 1.0 C5 A:VBG501 5.0 56.2 1.0 C4 A:VBG501 5.0 56.4 1.0

Fluorine binding site 5 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:59.8 occ:1.00 F6 A:VBG501 0.0 59.8 1.0 C25 A:VBG501 1.3 59.8 1.0 F4 A:VBG501 2.1 60.3 1.0 F5 A:VBG501 2.1 59.9 1.0 C23 A:VBG501 2.4 59.0 1.0 F2 A:VBG501 2.6 57.7 1.0 C24 A:VBG501 2.8 58.2 1.0 C A:VBG501 3.0 56.5 1.0 C1 A:VBG501 3.1 57.5 1.0 F3 A:VBG501 3.1 57.8 1.0 O4 A:VBG501 3.6 60.2 1.0 CZ3 A:TRP296 3.6 55.8 1.0 CB A:CYS299 3.7 41.0 1.0 CE3 A:TRP296 3.7 54.5 1.0 F1 A:VBG501 4.1 58.0 1.0 C5 A:VBG501 4.2 56.2 1.0 C26 A:VBG501 4.4 61.8 1.0 C2 A:VBG501 4.4 56.7 1.0 C A:CYS299 4.6 40.6 1.0 N A:ALA300 4.8 39.9 1.0 SG A:CYS299 4.8 46.2 1.0 CA A:CYS299 4.8 40.9 1.0 CD1 A:LEU370 4.8 42.3 1.0 CH2 A:TRP296 4.9 56.0 1.0 O A:CYS299 5.0 40.5 1.0

Fluorine binding site 6 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:59.9 occ:1.00 F5 A:VBG501 0.0 59.9 1.0 C25 A:VBG501 1.3 59.8 1.0 F4 A:VBG501 2.1 60.3 1.0 F6 A:VBG501 2.1 59.8 1.0 C23 A:VBG501 2.4 59.0 1.0 C A:VBG501 2.9 56.5 1.0 C1 A:VBG501 2.9 57.5 1.0 O4 A:VBG501 2.9 60.2 1.0 C26 A:VBG501 3.0 61.8 1.0 CZ3 A:TRP296 3.6 55.8 1.0 C24 A:VBG501 3.7 58.2 1.0 CD2 A:LEU303 3.7 41.7 1.0 F3 A:VBG501 4.1 57.8 1.0 F2 A:VBG501 4.1 57.7 1.0 C5 A:VBG501 4.2 56.2 1.0 C2 A:VBG501 4.2 56.7 1.0 F7 A:VBG501 4.3 65.4 1.0 C27 A:VBG501 4.4 63.5 1.0 CH2 A:TRP296 4.4 56.0 1.0 CE3 A:TRP296 4.5 54.5 1.0 F1 A:VBG501 4.8 58.0 1.0 C28 A:VBG501 4.8 64.5 1.0 CG A:LEU303 4.9 41.5 1.0 CB A:LEU303 4.9 39.2 1.0

Fluorine binding site 7 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:60.3 occ:1.00 F4 A:VBG501 0.0 60.3 1.0 C25 A:VBG501 1.3 59.8 1.0 F5 A:VBG501 2.1 59.9 1.0 F6 A:VBG501 2.1 59.8 1.0 C23 A:VBG501 2.4 59.0 1.0 F3 A:VBG501 2.6 57.8 1.0 O4 A:VBG501 2.6 60.2 1.0 C24 A:VBG501 2.9 58.2 1.0 C26 A:VBG501 3.3 61.8 1.0 F7 A:VBG501 3.6 65.4 1.0 F2 A:VBG501 3.6 57.7 1.0 CZ3 A:TRP296 3.7 55.8 1.0 C1 A:VBG501 3.8 57.5 1.0 F1 A:VBG501 4.1 58.0 1.0 CE3 A:TRP296 4.2 54.5 1.0 C A:VBG501 4.3 56.5 1.0 C27 A:VBG501 4.3 63.5 1.0 C28 A:VBG501 4.4 64.5 1.0 CD2 A:LEU375 4.5 44.6 1.0 CH2 A:TRP296 4.8 56.0 1.0 C2 A:VBG501 4.9 56.7 1.0

Fluorine binding site 8 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:61.4 occ:1.00 F A:VBG501 0.0 61.4 1.0 C20 A:VBG501 1.4 60.8 1.0 C21 A:VBG501 2.3 60.6 1.0 C19 A:VBG501 2.3 60.1 1.0 CE1 A:PHE380 3.5 42.4 1.0 C22 A:VBG501 3.6 60.2 1.0 C18 A:VBG501 3.6 59.6 1.0 CD1 A:ILE376 3.9 42.9 1.0 CG2 A:ILE379 3.9 41.6 1.0 CD1 A:PHE380 4.0 41.7 1.0 CE2 A:PHE367 4.0 41.3 1.0 C17 A:VBG501 4.1 59.9 1.0 CG2 A:ILE376 4.2 41.4 1.0 CD1 A:ILE379 4.2 44.4 1.0 CD2 A:PHE367 4.2 40.4 1.0 F1 A:VBG501 4.3 58.0 1.0 CZ A:PHE367 4.3 40.8 1.0 CB A:ILE379 4.4 41.7 1.0 CE A:MET344 4.5 55.9 1.0 CZ A:PHE380 4.6 42.5 1.0 CG A:PHE367 4.7 39.8 1.0 O A:ILE376 4.8 42.8 1.0 CE1 A:PHE367 4.8 41.2 1.0 CA A:ILE376 4.8 41.9 1.0 CB A:ILE376 4.8 41.7 1.0 CG1 A:ILE376 4.9 42.3 1.0 CG1 A:ILE379 4.9 43.1 1.0 CD1 A:PHE367 4.9 40.6 1.0

Fluorine binding site 9 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:65.0 occ:1.00 F7 B:VBG501 0.0 65.0 1.0 C28 B:VBG501 1.4 64.4 1.0 C29 B:VBG501 2.3 64.4 1.0 C27 B:VBG501 2.3 63.6 1.0 C26 B:VBG501 2.8 61.8 1.0 O4 B:VBG501 3.2 59.6 1.0 F4 B:VBG501 3.4 59.6 1.0 C30 B:VBG501 3.6 64.5 1.0 C32 B:VBG501 3.6 64.6 1.0 CD2 B:LEU375 4.0 43.8 1.0 CD1 B:LEU462 4.0 51.2 1.0 C31 B:VBG501 4.1 64.6 1.0 C25 B:VBG501 4.2 58.9 1.0 F5 B:VBG501 4.2 58.9 1.0 C23 B:VBG501 4.4 57.8 1.0 SD B:MET337 4.8 63.1 1.0 C33 B:VBG501 4.8 65.5 1.0 F3 B:VBG501 4.9 57.3 1.0

Fluorine binding site 10 out of 16 in the Crystal Structure of Rar-Related Orphan Receptor C in Complex with A Potent, Selective and Orally Bioavailable Ror-Gamma-T 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 Potent, Selective and Orally Bioavailable Ror-Gamma-T Inverse Agonist within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:57.3 occ:1.00 F3 B:VBG501 0.0 57.3 1.0 C24 B:VBG501 1.3 57.2 1.0 F1 B:VBG501 2.1 57.3 1.0 F2 B:VBG501 2.1 56.2 1.0 C23 B:VBG501 2.4 57.8 1.0 F4 B:VBG501 2.6 59.6 1.0 C25 B:VBG501 2.7 58.9 1.0 O4 B:VBG501 2.8 59.6 1.0 F6 B:VBG501 2.9 59.1 1.0 CD2 B:LEU375 3.5 43.8 1.0 C1 B:VBG501 3.7 55.6 1.0 CD1 B:LEU462 3.8 51.2 1.0 CD2 B:LEU462 4.0 51.4 1.0 F5 B:VBG501 4.0 58.9 1.0 CD1 B:LEU370 4.2 41.0 1.0 C26 B:VBG501 4.3 61.8 1.0 CD1 B:ILE376 4.3 42.3 1.0 CG B:LEU462 4.5 51.0 1.0 C2 B:VBG501 4.5 54.7 1.0 C B:VBG501 4.6 54.6 1.0 CG B:LEU375 4.6 43.3 1.0 F7 B:VBG501 4.9 65.0 1.0 C27 B:VBG501 5.0 63.6 1.0

J.J.Duan, B.Jiang, Z.Lu, S.Stachura, C.A.Weigelt, J.S.Sack, J.Khan, M.Ruzanov, D.R.Wu, M.Yarde, D.R.Shen, Q.Zhao, L.M.Salter-Cid, P.H.Carter, T.G.Murali Dhar. Discovery of 2,6-Difluorobenzyl Ether Series of Phenyl ((R)-3-Phenylpyrrolidin-3-Yl)Sulfones As Surprisingly Potent, Selective and Orally Bioavailable Ror Gamma T Inverse Agonists. Bioorg.Med.Chem.Lett. V. 30 27441 2020.
ISSN: ESSN 1464-3405
PubMed: 32736080
DOI: 10.1016/J.BMCL.2020.127441