Fluorine in PDB 5iz0: Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96

The structure of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96, PDB code: 5iz0 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)	80.56 / 2.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	85.672, 68.111, 96.056, 90.00, 109.90, 90.00
R / Rfree (%)	19.9 / 25.5

The structure of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 also contains other interesting chemical elements:

Chlorine

(Cl)

23 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 (pdb code 5iz0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96, PDB code: 5iz0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


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 Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.8 occ:1.00 F1 A:6F1601 0.0 38.8 1.0 C10 A:6F1601 1.3 35.2 1.0 F A:6F1601 2.0 36.0 1.0 F2 A:6F1601 2.1 37.9 1.0 C9 A:6F1601 2.2 33.5 1.0 N1 A:6F1601 2.3 32.0 1.0 O2 A:6F1601 3.1 30.0 1.0 S A:6F1601 3.2 32.5 1.0 C8 A:6F1601 3.5 29.4 1.0 CG A:MET365 4.0 24.2 1.0 C19 A:6F1601 4.0 28.3 1.0 C11 A:6F1601 4.0 32.9 1.0 C12 A:6F1601 4.0 35.2 1.0 SD A:MET365 4.1 24.6 1.0 O3 A:6F1601 4.5 30.0 1.0 CG1 A:VAL361 4.7 19.3 1.0 C7 A:6F1601 4.7 28.2 1.0 CE A:MET365 4.8 24.6 1.0

Fluorine binding site 2 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


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 Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:36.0 occ:1.00 F A:6F1601 0.0 36.0 1.0 C10 A:6F1601 1.2 35.2 1.0 F1 A:6F1601 2.0 38.8 1.0 F2 A:6F1601 2.1 37.9 1.0 C9 A:6F1601 2.1 33.5 1.0 CG1 A:VAL361 3.1 19.3 1.0 N1 A:6F1601 3.1 32.0 1.0 CB A:ALA327 3.3 20.4 1.0 C8 A:6F1601 4.0 29.4 1.0 O A:HIS323 4.3 18.9 1.0 CG A:MET365 4.4 24.2 1.0 SD A:MET365 4.4 24.6 1.0 C19 A:6F1601 4.4 28.3 1.0 CB A:VAL361 4.5 19.6 1.0 CD1 A:LEU324 4.5 18.5 1.0 CA A:LEU324 4.5 19.8 1.0 O A:HOH705 4.6 14.5 1.0 S A:6F1601 4.6 32.5 1.0 CG2 A:VAL361 4.7 19.6 1.0 O2 A:6F1601 4.7 30.0 1.0 CA A:ALA327 4.8 20.7 1.0 C A:HIS323 4.8 19.3 1.0 N A:LEU324 4.9 20.2 1.0

Fluorine binding site 3 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


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 Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:37.9 occ:1.00 F2 A:6F1601 0.0 37.9 1.0 C10 A:6F1601 1.3 35.2 1.0 F A:6F1601 2.1 36.0 1.0 F1 A:6F1601 2.1 38.8 1.0 C9 A:6F1601 2.4 33.5 1.0 O A:HOH705 2.9 14.5 1.0 N1 A:6F1601 3.2 32.0 1.0 O A:HIS323 3.3 18.9 1.0 O2 A:6F1601 3.6 30.0 1.0 C A:HIS323 3.7 19.3 1.0 S A:6F1601 3.9 32.5 1.0 CB A:HIS323 3.9 19.8 1.0 CB A:ALA327 3.9 20.4 1.0 N A:LEU324 4.3 20.2 1.0 CA A:HIS323 4.4 19.2 1.0 C8 A:6F1601 4.4 29.4 1.0 CA A:LEU324 4.5 19.8 1.0 O3 A:6F1601 4.6 30.0 1.0 N A:ALA327 4.9 21.2 1.0 CA A:ALA327 5.0 20.7 1.0

Fluorine binding site 4 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


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 Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:40.2 occ:1.00 F1 B:6F1601 0.0 40.2 1.0 C10 B:6F1601 1.3 38.5 1.0 F B:6F1601 2.1 39.2 1.0 F2 B:6F1601 2.3 35.9 1.0 C9 B:6F1601 2.3 37.8 1.0 N1 B:6F1601 2.3 37.6 1.0 C8 B:6F1601 3.4 36.4 1.0 O2 B:6F1601 3.5 40.5 1.0 S B:6F1601 3.5 41.9 1.0 C19 B:6F1601 3.9 35.1 1.0 CG1 B:VAL361 4.0 17.3 1.0 CG B:MET365 4.0 24.8 1.0 SD B:MET365 4.0 27.5 1.0 C11 B:6F1601 4.2 36.8 1.0 C12 B:6F1601 4.3 38.1 1.0 C7 B:6F1601 4.6 34.8 1.0 CB B:ALA327 4.7 20.0 1.0 O3 B:6F1601 4.8 37.0 1.0 CE B:MET365 4.8 27.5 1.0

Fluorine binding site 5 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:39.2 occ:1.00 F B:6F1601 0.0 39.2 1.0 C10 B:6F1601 1.3 38.5 1.0 F1 B:6F1601 2.1 40.2 1.0 C9 B:6F1601 2.3 37.8 1.0 F2 B:6F1601 2.3 35.9 1.0 CG1 B:VAL361 2.9 17.3 1.0 CB B:ALA327 2.9 20.0 1.0 N1 B:6F1601 3.2 37.6 1.0 CA B:LEU324 3.9 22.9 1.0 CD1 B:LEU324 3.9 27.0 1.0 C8 B:6F1601 4.0 36.4 1.0 O B:HIS323 4.1 19.9 1.0 CB B:VAL361 4.2 16.7 1.0 CG2 B:VAL361 4.3 16.9 1.0 CA B:ALA327 4.4 20.5 1.0 N B:LEU324 4.4 21.7 1.0 C19 B:6F1601 4.5 35.1 1.0 O B:LEU324 4.5 26.1 1.0 C B:HIS323 4.5 20.9 1.0 CB B:LEU324 4.6 24.7 1.0 C B:LEU324 4.7 22.7 1.0 O B:HOH710 4.8 24.5 1.0 C7 B:6F1601 4.8 34.8 1.0 S B:6F1601 4.8 41.9 1.0 N B:ALA327 4.9 19.8 1.0 SD B:MET365 4.9 27.5 1.0 CG B:LEU324 4.9 25.4 1.0 O2 B:6F1601 5.0 40.5 1.0

Fluorine binding site 6 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:35.9 occ:1.00 F2 B:6F1601 0.0 35.9 1.0 C10 B:6F1601 1.4 38.5 1.0 F1 B:6F1601 2.3 40.2 1.0 F B:6F1601 2.3 39.2 1.0 C9 B:6F1601 2.3 37.8 1.0 O B:HOH710 3.0 24.5 1.0 O B:HIS323 3.2 19.9 1.0 N1 B:6F1601 3.3 37.6 1.0 O2 B:6F1601 3.5 40.5 1.0 C B:HIS323 3.6 20.9 1.0 CB B:ALA327 3.7 20.0 1.0 CB B:HIS323 3.9 19.6 1.0 S B:6F1601 3.9 41.9 1.0 N B:LEU324 4.1 21.7 1.0 CA B:LEU324 4.4 22.9 1.0 CA B:HIS323 4.4 20.6 1.0 C8 B:6F1601 4.4 36.4 1.0 O3 B:6F1601 4.7 37.0 1.0 O B:HOH721 4.8 44.8 1.0 OE1 B:GLN286 4.8 31.6 1.0 CA B:ALA327 4.8 20.5 1.0 N B:ALA327 4.9 19.8 1.0 NE2 B:GLN286 4.9 28.3 1.0

Fluorine binding site 7 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:35.5 occ:1.00 F1 D:6F1601 0.0 35.5 1.0 C10 D:6F1601 1.2 32.5 1.0 F D:6F1601 1.9 30.2 1.0 F2 D:6F1601 2.1 31.6 1.0 C9 D:6F1601 2.1 33.3 1.0 N1 D:6F1601 2.6 33.5 1.0 O2 D:6F1601 3.1 32.6 1.0 S D:6F1601 3.3 31.4 1.0 C8 D:6F1601 3.9 32.8 1.0 CG D:MET365 4.1 31.2 1.0 C11 D:6F1601 4.2 27.4 1.0 SD D:MET365 4.2 34.5 1.0 C12 D:6F1601 4.3 25.4 1.0 C19 D:6F1601 4.4 30.3 1.0 CG1 D:VAL361 4.5 19.9 1.0 O3 D:6F1601 4.6 30.1 1.0 CB D:ALA327 4.7 21.1 1.0 C7 D:6F1601 5.0 31.7 1.0

Fluorine binding site 8 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:30.2 occ:1.00 F D:6F1601 0.0 30.2 1.0 C10 D:6F1601 1.2 32.5 1.0 F1 D:6F1601 1.9 35.5 1.0 F2 D:6F1601 2.2 31.6 1.0 C9 D:6F1601 2.2 33.3 1.0 CB D:ALA327 2.9 21.1 1.0 CG1 D:VAL361 3.4 19.9 1.0 N1 D:6F1601 3.5 33.5 1.0 O D:HIS323 3.9 24.5 1.0 CA D:ALA327 4.3 21.4 1.0 CA D:LEU324 4.4 23.8 1.0 C8 D:6F1601 4.5 32.8 1.0 C D:HIS323 4.5 22.3 1.0 O2 D:6F1601 4.6 32.6 1.0 S D:6F1601 4.7 31.4 1.0 N D:LEU324 4.7 22.9 1.0 CD1 D:LEU324 4.7 24.2 1.0 N D:ALA327 4.7 22.4 1.0 CB D:VAL361 4.8 19.6 1.0 SD D:MET365 4.9 34.5 1.0 CG D:MET365 4.9 31.2 1.0 CG2 D:VAL361 4.9 19.3 1.0 O D:LEU324 4.9 26.6 1.0

Fluorine binding site 9 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:31.6 occ:1.00 F2 D:6F1601 0.0 31.6 1.0 C10 D:6F1601 1.3 32.5 1.0 F1 D:6F1601 2.1 35.5 1.0 F D:6F1601 2.2 30.2 1.0 C9 D:6F1601 2.2 33.3 1.0 N1 D:6F1601 2.8 33.5 1.0 O2 D:6F1601 2.8 32.6 1.0 S D:6F1601 3.1 31.4 1.0 O D:HIS323 3.2 24.5 1.0 CB D:HIS323 3.3 21.8 1.0 C D:HIS323 3.3 22.3 1.0 N D:LEU324 3.7 22.9 1.0 O3 D:6F1601 3.8 30.1 1.0 CA D:HIS323 3.9 21.6 1.0 C8 D:6F1601 4.0 32.8 1.0 CA D:LEU324 4.1 23.8 1.0 CB D:ALA327 4.3 21.1 1.0 C7 D:6F1601 4.5 31.7 1.0 CG D:HIS323 4.5 21.6 1.0 C11 D:6F1601 4.6 27.4 1.0 O D:HOH714 4.7 27.8 1.0

Fluorine binding site 10 out of 12 in the Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Rorgamma in Complex with Agonist BIO592 and Coactivator EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ G:F601 b:43.7 occ:1.00 F1 G:6F1601 0.0 43.7 1.0 C10 G:6F1601 1.4 42.6 1.0 F G:6F1601 2.1 44.5 1.0 F2 G:6F1601 2.2 44.7 1.0 C9 G:6F1601 2.3 41.6 1.0 N1 G:6F1601 2.3 41.5 1.0 O2 G:6F1601 3.2 38.5 1.0 S G:6F1601 3.3 45.5 1.0 C8 G:6F1601 3.5 40.8 1.0 CG G:MET365 3.8 32.0 1.0 C12 G:6F1601 3.9 40.2 1.0 C11 G:6F1601 3.9 43.5 1.0 SD G:MET365 3.9 37.1 1.0 C19 G:6F1601 4.0 41.4 1.0 CE G:MET365 4.1 34.4 1.0 CG1 G:VAL361 4.1 22.8 1.0 O3 G:6F1601 4.6 38.0 1.0 C7 G:6F1601 4.6 40.1 1.0 CB G:ALA327 4.9 26.9 1.0 C18 G:6F1601 5.0 44.6 1.0 C13 G:6F1601 5.0 41.1 1.0

D.J.Marcotte, Y.Liu, K.Little, J.H.Jones, N.A.Powell, C.P.Wildes, L.F.Silvian, J.V.Chodaparambil. Structural Determinant For Inducing Rorgamma Specific Inverse Agonism Triggered By A Synthetic Benzoxazinone Ligand. Bmc Struct.Biol. V. 16 7 2016.
ISSN: ESSN 1472-6807
PubMed: 27246200
DOI: 10.1186/S12900-016-0059-3