Fluorine in PDB 4zom: Rorgamma in Complex with Inverse Agonist 4J.

The structure of Rorgamma in Complex with Inverse Agonist 4J., PDB code: 4zom was solved by D.J.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 2.27
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	99.422, 99.422, 129.439, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 24

The structure of Rorgamma in Complex with Inverse Agonist 4J. also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

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

Fluorine binding site 1 out of 4 in the Rorgamma in Complex with Inverse Agonist 4J.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rorgamma in Complex with Inverse Agonist 4J. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:56.3 occ:1.00 F A:4Q3501 0.0 56.3 1.0 C6 A:4Q3501 1.3 50.8 1.0 C5 A:4Q3501 2.4 55.7 1.0 C1 A:4Q3501 2.4 51.3 1.0 C A:4Q3501 3.0 44.9 1.0 CB A:CYS320 3.2 35.9 1.0 CZ3 A:TRP317 3.4 42.8 1.0 N A:4Q3501 3.5 36.6 1.0 CE3 A:TRP317 3.5 39.6 1.0 O A:4Q3501 3.6 48.2 1.0 C4 A:4Q3501 3.6 54.9 1.0 C2 A:4Q3501 3.6 54.5 1.0 C7 A:4Q3501 3.9 38.3 1.0 CD1 A:LEU324 4.0 46.6 1.0 C26 A:4Q3501 4.0 34.4 1.0 C3 A:4Q3501 4.1 54.8 1.0 SG A:CYS320 4.2 38.3 1.0 C8 A:4Q3501 4.3 33.1 1.0 CD1 A:LEU391 4.4 32.7 1.0 CA A:CYS320 4.5 34.2 1.0 C A:CYS320 4.6 34.8 1.0 CH2 A:TRP317 4.7 39.1 1.0 OE1 A:GLN484 4.8 59.0 1.0 CD2 A:TRP317 4.9 48.4 1.0 N A:ALA321 4.9 35.8 1.0 CD2 A:LEU391 5.0 35.4 1.0

Fluorine binding site 2 out of 4 in the Rorgamma in Complex with Inverse Agonist 4J.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rorgamma in Complex with Inverse Agonist 4J. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:49.7 occ:1.00 F B:4Q3501 0.0 49.7 1.0 C6 B:4Q3501 1.3 39.0 1.0 C5 B:4Q3501 2.3 46.0 1.0 C1 B:4Q3501 2.4 39.0 1.0 C B:4Q3501 3.0 38.6 1.0 CB B:CYS320 3.3 34.8 1.0 N B:4Q3501 3.4 32.7 1.0 C4 B:4Q3501 3.6 44.5 1.0 C7 B:4Q3501 3.6 33.2 1.0 O B:4Q3501 3.7 36.1 1.0 C2 B:4Q3501 3.7 48.9 1.0 CD1 B:TRP317 3.8 47.5 1.0 CD2 B:LEU483 3.9 41.9 1.0 NE1 B:TRP317 4.1 54.2 1.0 SG B:CYS320 4.1 33.4 1.0 C3 B:4Q3501 4.2 46.9 1.0 C26 B:4Q3501 4.2 35.7 1.0 CD1 B:LEU324 4.2 37.1 1.0 CD1 B:LEU391 4.3 26.5 1.0 C8 B:4Q3501 4.4 31.3 1.0 CA B:CYS320 4.5 31.0 1.0 C B:CYS320 4.7 33.9 1.0 CD2 B:LEU391 5.0 30.9 1.0

Fluorine binding site 3 out of 4 in the Rorgamma in Complex with Inverse Agonist 4J.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rorgamma in Complex with Inverse Agonist 4J. within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:57.0 occ:1.00 F C:4Q3501 0.0 57.0 1.0 C6 C:4Q3501 1.4 48.3 1.0 C5 C:4Q3501 2.4 51.8 1.0 C1 C:4Q3501 2.6 40.9 1.0 CB C:CYS320 3.0 34.9 1.0 C C:4Q3501 3.1 37.7 1.0 CZ3 C:TRP317 3.2 42.3 1.0 CE3 C:TRP317 3.2 34.0 1.0 N C:4Q3501 3.7 33.6 1.0 C4 C:4Q3501 3.8 52.0 1.0 C2 C:4Q3501 3.8 51.8 1.0 O C:4Q3501 3.8 36.1 1.0 CD2 C:LEU483 3.8 48.6 1.0 SG C:CYS320 4.0 37.0 1.0 C7 C:4Q3501 4.0 31.9 1.0 CA C:CYS320 4.3 32.0 1.0 C C:CYS320 4.3 34.1 1.0 C3 C:4Q3501 4.3 51.3 1.0 CD1 C:LEU324 4.3 36.4 1.0 C26 C:4Q3501 4.3 31.7 1.0 C8 C:4Q3501 4.6 30.7 1.0 CD2 C:TRP317 4.6 41.1 1.0 N C:ALA321 4.6 34.8 1.0 CH2 C:TRP317 4.6 40.6 1.0 CD1 C:LEU391 4.7 25.2 1.0 O C:CYS320 4.8 31.4 1.0 CA C:TRP317 4.9 31.4 1.0 O C:TRP317 5.0 37.3 1.0 CD2 C:LEU391 5.0 26.9 1.0

Fluorine binding site 4 out of 4 in the Rorgamma in Complex with Inverse Agonist 4J.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Rorgamma in Complex with Inverse Agonist 4J. within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:52.9 occ:1.00 F D:4Q3501 0.0 52.9 1.0 C6 D:4Q3501 1.3 41.5 1.0 C5 D:4Q3501 2.3 42.2 1.0 C1 D:4Q3501 2.4 43.7 1.0 C D:4Q3501 3.0 39.0 1.0 CB D:CYS320 3.4 33.3 1.0 C4 D:4Q3501 3.6 41.9 1.0 N D:4Q3501 3.6 34.9 1.0 CD1 D:TRP317 3.6 50.1 1.0 C2 D:4Q3501 3.7 44.9 1.0 O D:4Q3501 3.7 40.4 1.0 C7 D:4Q3501 3.9 35.0 1.0 NE1 D:TRP317 4.1 57.4 1.0 CD1 D:LEU324 4.1 37.7 1.0 C3 D:4Q3501 4.1 44.2 1.0 C26 D:4Q3501 4.4 37.0 1.0 SG D:CYS320 4.4 39.3 1.0 CD1 D:LEU391 4.5 28.4 1.0 C8 D:4Q3501 4.5 33.0 1.0 CA D:CYS320 4.7 31.4 1.0 C D:CYS320 4.8 31.8 1.0 N D:ALA321 4.9 32.2 1.0 CG D:TRP317 5.0 51.5 1.0

T.Wang, D.Banerjee, T.Bohnert, J.Chao, I.Enyedy, J.Fontenot, K.Guertin, H.Jones, E.Y.Lin, D.Marcotte, T.Talreja, K.Van Vloten. Discovery of Novel Pyrazole-Containing Benzamides As Potent Ror Gamma Inverse Agonists. Bioorg.Med.Chem.Lett. V. 25 2985 2015.
ISSN: ESSN 1464-3405
PubMed: 26048789
DOI: 10.1016/J.BMCL.2015.05.028