Fluorine in PDB 5eth: Rory in Complex with Inverse Agonist 3.

The structure of Rory in Complex with Inverse Agonist 3., PDB code: 5eth was solved by D.M.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.559, 56.413, 77.922, 90.00, 124.67, 90.00
R / Rfree (%)	22.3 / 28.4

The binding sites of Fluorine atom in the Rory in Complex with Inverse Agonist 3. (pdb code 5eth). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Rory in Complex with Inverse Agonist 3., PDB code: 5eth:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.6 occ:1.00 F1 A:5RT501 0.0 54.6 1.0 C11 A:5RT501 1.4 60.7 1.0 F2 A:5RT501 2.1 60.0 1.0 F3 A:5RT501 2.2 64.1 1.0 C10 A:5RT501 2.4 64.7 1.0 N A:5RT501 2.6 67.7 1.0 CE A:MET365 3.3 52.5 1.0 CA A:5RT501 3.5 61.6 1.0 C8 A:5RT501 3.7 55.9 1.0 O3 A:5RT501 3.9 67.0 1.0 S2 A:5RT501 4.0 73.6 1.0 C14 A:5RT501 4.1 62.3 1.0 SD A:MET365 4.2 54.3 1.0 CG1 A:VAL361 4.2 34.0 1.0 CG A:MET365 4.5 46.4 1.0 C13 A:5RT501 4.6 61.2 1.0 C12 A:5RT501 4.7 61.1 1.0 CB A:5RT501 4.7 58.1 1.0 CB A:ALA327 4.8 32.8 1.0 CE1 A:5RT501 4.9 54.9 1.0 C15 A:5RT501 4.9 68.9 1.0

Fluorine binding site 2 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:60.0 occ:1.00 F2 A:5RT501 0.0 60.0 1.0 C11 A:5RT501 1.3 60.7 1.0 F1 A:5RT501 2.1 54.6 1.0 F3 A:5RT501 2.2 64.1 1.0 C10 A:5RT501 2.4 64.7 1.0 CB A:ALA327 2.9 32.8 1.0 CG1 A:VAL361 3.0 34.0 1.0 N A:5RT501 3.5 67.7 1.0 O A:HIS323 3.8 35.4 1.0 CA A:LEU324 3.9 35.0 1.0 CA A:5RT501 4.1 61.6 1.0 CE A:MET365 4.1 52.5 1.0 C A:HIS323 4.3 35.2 1.0 N A:LEU324 4.3 34.1 1.0 CD1 A:LEU324 4.4 33.1 1.0 CA A:ALA327 4.4 32.8 1.0 C8 A:5RT501 4.4 55.9 1.0 CB A:VAL361 4.5 32.7 1.0 O A:LEU324 4.6 39.5 1.0 CB A:LEU324 4.7 34.4 1.0 C A:LEU324 4.7 37.2 1.0 CG2 A:VAL361 4.8 31.9 1.0 N A:ALA327 4.8 33.4 1.0 CB A:5RT501 4.9 58.1 1.0

Fluorine binding site 3 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:64.1 occ:1.00 F3 A:5RT501 0.0 64.1 1.0 C11 A:5RT501 1.4 60.7 1.0 F2 A:5RT501 2.2 60.0 1.0 F1 A:5RT501 2.2 54.6 1.0 C10 A:5RT501 2.4 64.7 1.0 O A:HIS323 3.3 35.4 1.0 N A:5RT501 3.4 67.7 1.0 CB A:ALA327 3.7 32.8 1.0 C A:HIS323 3.9 35.2 1.0 CB A:HIS323 4.1 36.8 1.0 O3 A:5RT501 4.1 67.0 1.0 S2 A:5RT501 4.3 73.6 1.0 N A:LEU324 4.5 34.1 1.0 CA A:HIS323 4.5 36.8 1.0 CA A:5RT501 4.6 61.6 1.0 CA A:LEU324 4.7 35.0 1.0 OE1 A:GLN286 4.8 50.2 1.0 CA A:ALA327 4.8 32.8 1.0 NE2 A:GLN286 5.0 50.4 1.0

Fluorine binding site 4 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:58.5 occ:1.00 F1 B:5RT501 0.0 58.5 1.0 C11 B:5RT501 1.4 62.1 1.0 F3 B:5RT501 2.2 62.7 1.0 F2 B:5RT501 2.2 62.6 1.0 C10 B:5RT501 2.4 64.7 1.0 N B:5RT501 3.0 66.1 1.0 CE B:MET365 3.1 64.3 1.0 O3 B:5RT501 4.0 72.6 1.0 CA B:5RT501 4.1 59.9 1.0 CG1 B:VAL361 4.1 30.8 1.0 S2 B:5RT501 4.2 76.0 1.0 C8 B:5RT501 4.4 57.8 1.0 CB B:ALA327 4.5 30.5 1.0 SD B:MET365 4.5 60.8 1.0 CG B:MET365 4.5 57.2 1.0 O B:HIS323 4.9 37.2 1.0

Fluorine binding site 5 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:62.6 occ:1.00 F2 B:5RT501 0.0 62.6 1.0 C11 B:5RT501 1.4 62.1 1.0 F3 B:5RT501 2.2 62.7 1.0 F1 B:5RT501 2.2 58.5 1.0 C10 B:5RT501 2.3 64.7 1.0 N B:5RT501 2.8 66.1 1.0 CA B:5RT501 2.9 59.9 1.0 CG1 B:VAL361 3.1 30.8 1.0 C8 B:5RT501 3.1 57.8 1.0 CE B:MET365 3.5 64.3 1.0 CB B:5RT501 3.8 58.6 1.0 CE1 B:5RT501 4.1 56.2 1.0 SD B:MET365 4.2 60.8 1.0 CB B:ALA327 4.3 30.5 1.0 CA B:LEU324 4.4 32.0 1.0 CB B:VAL361 4.5 30.5 1.0 S2 B:5RT501 4.5 76.0 1.0 CG B:MET365 4.5 57.2 1.0 CG B:5RT501 4.6 57.1 1.0 CG B:LEU324 4.7 34.2 1.0 CD1 B:5RT501 4.8 54.5 1.0 O B:HIS323 4.8 37.2 1.0 N B:LEU324 4.8 32.3 1.0 CB B:LEU324 4.8 33.1 1.0 C5 B:5RT501 4.9 49.5 1.0 C B:HIS323 5.0 36.9 1.0

Fluorine binding site 6 out of 6 in the Rory in Complex with Inverse Agonist 3.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Rory in Complex with Inverse Agonist 3. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:62.7 occ:1.00 F3 B:5RT501 0.0 62.7 1.0 C11 B:5RT501 1.3 62.1 1.0 F1 B:5RT501 2.2 58.5 1.0 F2 B:5RT501 2.2 62.6 1.0 C10 B:5RT501 2.3 64.7 1.0 CB B:ALA327 2.7 30.5 1.0 O B:HIS323 3.0 37.2 1.0 CG1 B:VAL361 3.6 30.8 1.0 C B:HIS323 3.6 36.9 1.0 N B:5RT501 3.6 66.1 1.0 CA B:LEU324 3.8 32.0 1.0 N B:LEU324 3.9 32.3 1.0 CA B:ALA327 4.1 31.4 1.0 N B:ALA327 4.3 32.4 1.0 CA B:5RT501 4.3 59.9 1.0 NE2 B:GLN286 4.6 55.9 1.0 CB B:HIS323 4.6 46.4 1.0 O B:LEU324 4.6 28.0 1.0 C B:LEU324 4.6 30.3 1.0 CA B:HIS323 4.7 42.8 1.0 CB B:LEU324 4.9 33.1 1.0 CB B:5RT501 4.9 58.6 1.0 CE B:MET365 5.0 64.3 1.0 S2 B:5RT501 5.0 76.0 1.0 CB B:VAL361 5.0 30.5 1.0

I.J.Enyedy, N.A.Powell, J.Caravella, K.Van Vloten, J.Chao, D.Banerjee, D.Marcotte, L.Silvian, A.Mckenzie, V.S.Hong, J.D.Fontenot. Discovery of Biaryls As Ror Gamma Inverse Agonists By Using Structure-Based Design. Bioorg.Med.Chem.Lett. V. 26 2459 2016.
ISSN: ESSN 1464-3405
PubMed: 27080181
DOI: 10.1016/J.BMCL.2016.03.109