Fluorine in PDB 6bn6: Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists

The structure of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists, PDB code: 6bn6 was solved by J.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.41 / 2.40
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.760, 99.760, 126.550, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 22.5

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists (pdb code 6bn6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists, PDB code: 6bn6:
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 Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:82.5 occ:1.00 F6 A:XGH601 0.0 82.5 1.0 C22 A:XGH601 1.3 82.1 1.0 F4 A:XGH601 2.1 80.4 1.0 F5 A:XGH601 2.1 86.0 1.0 C20 A:XGH601 2.4 79.0 1.0 O4 A:XGH601 2.7 76.7 1.0 C1 A:XGH601 3.0 70.5 1.0 CD1 A:LEU483 3.4 95.0 1.0 CE A:MET358 3.4 68.3 1.0 CD2 A:LEU324 3.7 58.2 1.0 C A:XGH601 3.7 65.0 1.0 C2 A:XGH601 3.7 67.1 1.0 C21 A:XGH601 3.8 84.5 1.0 CB A:HIS479 3.8 72.5 1.0 O A:HIS479 3.8 75.7 1.0 CG A:LEU483 3.8 94.3 1.0 F1 A:XGH601 4.2 83.6 1.0 SD A:MET358 4.2 71.6 1.0 F3 A:XGH601 4.2 83.7 1.0 C A:HIS479 4.3 77.4 1.0 CA A:HIS479 4.4 71.6 1.0 ND1 A:HIS479 4.5 78.6 1.0 CG A:HIS479 4.5 76.6 1.0 CD1 A:LEU324 4.6 57.1 1.0 CD2 A:LEU483 4.7 94.4 1.0 CG A:LEU324 4.7 57.4 1.0 F2 A:XGH601 4.8 88.1 1.0 C5 A:XGH601 4.9 66.2 1.0 C3 A:XGH601 4.9 68.5 1.0 CB A:LEU483 5.0 89.5 1.0

Fluorine binding site 2 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:80.4 occ:1.00 F4 A:XGH601 0.0 80.4 1.0 C22 A:XGH601 1.3 82.1 1.0 F5 A:XGH601 2.1 86.0 1.0 F6 A:XGH601 2.1 82.5 1.0 C20 A:XGH601 2.4 79.0 1.0 F1 A:XGH601 2.7 83.6 1.0 O4 A:XGH601 2.8 76.7 1.0 C21 A:XGH601 2.9 84.5 1.0 O A:HIS479 3.2 75.7 1.0 F3 A:XGH601 3.3 83.7 1.0 ND1 A:HIS479 3.4 78.6 1.0 CB A:HIS479 3.4 72.5 1.0 CA A:HIS479 3.6 71.6 1.0 C1 A:XGH601 3.8 70.5 1.0 C A:HIS479 3.8 77.4 1.0 CG A:HIS479 3.9 76.6 1.0 CD2 A:LEU396 4.1 72.5 1.0 F2 A:XGH601 4.2 88.1 1.0 CH2 A:TRP317 4.3 65.2 1.0 CG A:LEU483 4.4 94.3 1.0 C A:XGH601 4.5 65.0 1.0 CZ3 A:TRP317 4.5 64.3 1.0 CD1 A:LEU483 4.5 95.0 1.0 CE1 A:HIS479 4.6 77.9 1.0 C2 A:XGH601 4.8 67.1 1.0 CB A:ARG482 5.0 82.8 1.0 CE A:MET358 5.0 68.3 1.0 N A:HIS479 5.0 70.7 1.0

Fluorine binding site 3 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:86.0 occ:1.00 F5 A:XGH601 0.0 86.0 1.0 C22 A:XGH601 1.3 82.1 1.0 F4 A:XGH601 2.1 80.4 1.0 F6 A:XGH601 2.1 82.5 1.0 C20 A:XGH601 2.4 79.0 1.0 F3 A:XGH601 2.8 83.7 1.0 C1 A:XGH601 3.0 70.5 1.0 C A:XGH601 3.0 65.0 1.0 C21 A:XGH601 3.1 84.5 1.0 CZ3 A:TRP317 3.3 64.3 1.0 O4 A:XGH601 3.6 76.7 1.0 CG A:LEU483 3.7 94.3 1.0 F1 A:XGH601 3.7 83.6 1.0 CH2 A:TRP317 3.8 65.2 1.0 CD1 A:LEU483 4.1 95.0 1.0 F2 A:XGH601 4.2 88.1 1.0 CD2 A:LEU483 4.3 94.4 1.0 C2 A:XGH601 4.3 67.1 1.0 C5 A:XGH601 4.3 66.2 1.0 CD2 A:LEU324 4.4 58.2 1.0 CE3 A:TRP317 4.4 62.2 1.0 O A:HIS479 4.5 75.7 1.0 CB A:LEU483 4.8 89.5 1.0

Fluorine binding site 4 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:83.7 occ:1.00 F3 A:XGH601 0.0 83.7 1.0 C21 A:XGH601 1.3 84.5 1.0 F1 A:XGH601 2.1 83.6 1.0 F2 A:XGH601 2.1 88.1 1.0 C20 A:XGH601 2.4 79.0 1.0 F5 A:XGH601 2.8 86.0 1.0 C22 A:XGH601 2.9 82.1 1.0 C1 A:XGH601 3.1 70.5 1.0 C A:XGH601 3.1 65.0 1.0 F4 A:XGH601 3.3 80.4 1.0 O4 A:XGH601 3.6 76.7 1.0 CH2 A:TRP317 3.9 65.2 1.0 CZ3 A:TRP317 3.9 64.3 1.0 CD1 A:LEU391 4.0 59.5 1.0 CD1 A:ILE397 4.2 56.6 1.0 F6 A:XGH601 4.2 82.5 1.0 C5 A:XGH601 4.3 66.2 1.0 C2 A:XGH601 4.3 67.1 1.0 CZ2 A:TRP317 4.8 64.4 1.0 C15 A:XGH601 4.8 64.2 1.0 CE3 A:TRP317 4.9 62.2 1.0 C16 A:XGH601 4.9 65.1 1.0

Fluorine binding site 5 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:88.1 occ:1.00 F2 A:XGH601 0.0 88.1 1.0 C21 A:XGH601 1.3 84.5 1.0 F1 A:XGH601 2.1 83.6 1.0 F3 A:XGH601 2.1 83.7 1.0 C20 A:XGH601 2.4 79.0 1.0 C1 A:XGH601 2.8 70.5 1.0 O4 A:XGH601 2.9 76.7 1.0 C16 A:XGH601 3.3 65.1 1.0 CD1 A:ILE400 3.3 77.0 1.0 C A:XGH601 3.4 65.0 1.0 C2 A:XGH601 3.4 67.1 1.0 CD1 A:ILE397 3.5 56.6 1.0 C15 A:XGH601 3.7 64.2 1.0 C22 A:XGH601 3.8 82.1 1.0 F4 A:XGH601 4.2 80.4 1.0 F5 A:XGH601 4.2 86.0 1.0 C5 A:XGH601 4.3 66.2 1.0 C3 A:XGH601 4.3 68.5 1.0 C17 A:XGH601 4.5 67.5 1.0 C4 A:XGH601 4.7 67.8 1.0 ND1 A:HIS479 4.7 78.6 1.0 F6 A:XGH601 4.8 82.5 1.0 CG1 A:ILE400 4.8 63.5 1.0 F A:XGH601 4.8 72.5 1.0 C14 A:XGH601 5.0 68.8 1.0 CG1 A:ILE397 5.0 53.2 1.0

Fluorine binding site 6 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:83.6 occ:1.00 F1 A:XGH601 0.0 83.6 1.0 C21 A:XGH601 1.3 84.5 1.0 F2 A:XGH601 2.1 88.1 1.0 F3 A:XGH601 2.1 83.7 1.0 C20 A:XGH601 2.4 79.0 1.0 O4 A:XGH601 2.7 76.7 1.0 F4 A:XGH601 2.7 80.4 1.0 C22 A:XGH601 3.1 82.1 1.0 ND1 A:HIS479 3.2 78.6 1.0 F5 A:XGH601 3.7 86.0 1.0 C1 A:XGH601 3.8 70.5 1.0 CE1 A:HIS479 3.8 77.9 1.0 CD2 A:LEU396 3.8 72.5 1.0 CD1 A:ILE400 3.9 77.0 1.0 CD1 A:ILE397 4.0 56.6 1.0 F6 A:XGH601 4.2 82.5 1.0 CG A:LEU396 4.3 67.8 1.0 CG A:HIS479 4.4 76.6 1.0 CB A:LEU396 4.5 59.7 1.0 C A:XGH601 4.5 65.0 1.0 C2 A:XGH601 4.7 67.1 1.0 C A:LEU396 4.9 58.3 1.0 O A:LEU396 4.9 59.0 1.0 CH2 A:TRP317 4.9 65.2 1.0 CB A:HIS479 4.9 72.5 1.0

Fluorine binding site 7 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:72.5 occ:1.00 F A:XGH601 0.0 72.5 1.0 C17 A:XGH601 1.4 67.5 1.0 C16 A:XGH601 2.3 65.1 1.0 C18 A:XGH601 2.3 65.3 1.0 CG2 A:ILE400 3.5 62.4 1.0 CE1 A:PHE401 3.5 54.3 1.0 C15 A:XGH601 3.6 64.2 1.0 C19 A:XGH601 3.6 66.2 1.0 CE A:MET365 3.7 74.0 1.0 CE2 A:PHE388 3.8 49.6 1.0 CZ A:PHE388 3.9 47.6 1.0 CG1 A:VAL376 4.0 50.5 1.0 C14 A:XGH601 4.1 68.8 1.0 CD1 A:PHE401 4.3 54.0 1.0 CZ A:PHE401 4.4 52.8 1.0 CD2 A:PHE388 4.4 48.5 1.0 CG2 A:VAL376 4.5 53.1 1.0 CE1 A:PHE388 4.6 48.7 1.0 CB A:ILE400 4.6 61.6 1.0 CB A:VAL376 4.7 52.1 1.0 CD1 A:ILE400 4.7 77.0 1.0 F2 A:XGH601 4.8 88.1 1.0 CG2 A:ILE397 4.9 49.3 1.0

Fluorine binding site 8 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:84.5 occ:1.00 F6 B:XGH601 0.0 84.5 1.0 C22 B:XGH601 1.3 84.0 1.0 F4 B:XGH601 2.1 84.8 1.0 F5 B:XGH601 2.1 86.8 1.0 C20 B:XGH601 2.4 79.4 1.0 O4 B:XGH601 2.7 77.6 1.0 C1 B:XGH601 2.9 74.2 1.0 CD1 B:LEU483 3.4 97.2 1.0 CE B:MET358 3.5 66.6 1.0 CD2 B:LEU324 3.5 56.4 1.0 C2 B:XGH601 3.6 70.3 1.0 C B:XGH601 3.7 71.1 1.0 C21 B:XGH601 3.8 80.8 1.0 CG B:LEU483 3.8 96.8 1.0 CB B:HIS479 3.9 72.2 1.0 O B:HIS479 4.1 77.3 1.0 SD B:MET358 4.2 70.5 1.0 F1 B:XGH601 4.2 79.6 1.0 F3 B:XGH601 4.2 80.3 1.0 CD1 B:LEU324 4.5 55.9 1.0 C B:HIS479 4.5 78.9 1.0 CD2 B:LEU483 4.6 96.3 1.0 CD2 B:HIS479 4.6 76.2 1.0 CG B:LEU324 4.6 55.4 1.0 CG B:HIS479 4.6 74.8 1.0 CA B:HIS479 4.7 72.5 1.0 C3 B:XGH601 4.7 70.8 1.0 F2 B:XGH601 4.8 81.3 1.0 C5 B:XGH601 4.8 69.1 1.0

Fluorine binding site 9 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:84.8 occ:1.00 F4 B:XGH601 0.0 84.8 1.0 C22 B:XGH601 1.3 84.0 1.0 F6 B:XGH601 2.1 84.5 1.0 F5 B:XGH601 2.1 86.8 1.0 C20 B:XGH601 2.4 79.4 1.0 O4 B:XGH601 2.7 77.6 1.0 F1 B:XGH601 2.7 79.6 1.0 C21 B:XGH601 3.0 80.8 1.0 CB B:HIS479 3.2 72.2 1.0 O B:HIS479 3.2 77.3 1.0 F3 B:XGH601 3.4 80.3 1.0 CD2 B:HIS479 3.5 76.2 1.0 CA B:HIS479 3.6 72.5 1.0 CG B:HIS479 3.7 74.8 1.0 C B:HIS479 3.7 78.9 1.0 C1 B:XGH601 3.8 74.2 1.0 CD2 B:LEU396 4.0 67.8 1.0 F2 B:XGH601 4.2 81.3 1.0 CG B:LEU483 4.3 96.8 1.0 CD1 B:LEU483 4.4 97.2 1.0 CH2 B:TRP317 4.5 67.8 1.0 C B:XGH601 4.5 71.1 1.0 CZ3 B:TRP317 4.6 67.2 1.0 C2 B:XGH601 4.7 70.3 1.0 NE2 B:HIS479 4.8 75.9 1.0 CG B:LEU396 4.8 66.6 1.0 CE B:MET358 4.9 66.6 1.0 N B:HIS479 5.0 72.7 1.0 N B:VAL480 5.0 79.3 1.0

Fluorine binding site 10 out of 14 in the Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Rorgt/Rorc Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:86.8 occ:1.00 F5 B:XGH601 0.0 86.8 1.0 C22 B:XGH601 1.3 84.0 1.0 F6 B:XGH601 2.1 84.5 1.0 F4 B:XGH601 2.1 84.8 1.0 C20 B:XGH601 2.4 79.4 1.0 F3 B:XGH601 2.8 80.3 1.0 C1 B:XGH601 3.0 74.2 1.0 C21 B:XGH601 3.0 80.8 1.0 C B:XGH601 3.1 71.1 1.0 CZ3 B:TRP317 3.2 67.2 1.0 O4 B:XGH601 3.5 77.6 1.0 F1 B:XGH601 3.6 79.6 1.0 CG B:LEU483 3.7 96.8 1.0 CH2 B:TRP317 3.7 67.8 1.0 CD2 B:LEU483 4.1 96.3 1.0 CD1 B:LEU483 4.1 97.2 1.0 F2 B:XGH601 4.2 81.3 1.0 C2 B:XGH601 4.3 70.3 1.0 C5 B:XGH601 4.4 69.1 1.0 CE3 B:TRP317 4.4 65.3 1.0 CD2 B:LEU324 4.4 56.4 1.0 O B:HIS479 4.5 77.3 1.0 CB B:LEU483 4.9 93.1 1.0

H.Gong, D.S.Weinstein, Z.Lu, J.J.Duan, S.Stachura, L.Haque, A.Karmakar, H.Hemagiri, D.K.Raut, A.K.Gupta, J.Khan, D.Camac, J.S.Sack, A.Pudzianowski, D.R.Wu, M.Yarde, D.R.Shen, V.Borowski, J.H.Xie, H.Sun, C.D'arienzo, M.Dabros, M.A.Galella, F.Wang, C.A.Weigelt, Q.Zhao, W.Foster, J.E.Somerville, L.M.Salter-Cid, J.C.Barrish, P.H.Carter, T.G.M.Dhar. Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Retinoic Acid Receptor-Related Orphan Receptor Gamma (Ror Gamma /Rorc) Inverse Agonists. Employing Structure-Based Drug Design to Improve Pregnane X Receptor (Pxr) Selectivity. Bioorg. Med. Chem. Lett. V. 28 85 2018.
ISSN: ESSN 1464-3405
PubMed: 29233651
DOI: 10.1016/J.BMCL.2017.12.006