Fluorine in PDB 5ixk: Rorgamma in Complex with Inverse Agonist BIO399.

The structure of Rorgamma in Complex with Inverse Agonist BIO399., PDB code: 5ixk 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)	64.69 / 2.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.939, 56.167, 78.752, 90.00, 124.77, 90.00
R / Rfree (%)	21.1 / 26.3

The binding sites of Fluorine atom in the Rorgamma in Complex with Inverse Agonist BIO399. (pdb code 5ixk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Rorgamma in Complex with Inverse Agonist BIO399., PDB code: 5ixk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.3 occ:1.00 F3 A:6EW501 0.0 55.3 1.0 C2 A:6EW501 1.3 60.8 1.0 F2 A:6EW501 2.2 77.3 1.0 F1 A:6EW501 2.2 64.1 1.0 C1 A:6EW501 2.2 57.2 1.0 CE A:MET365 3.4 62.1 1.0 O A:HOH616 3.5 62.3 1.0 N1 A:6EW501 3.5 65.4 1.0 CG1 A:VAL361 3.7 41.4 1.0 CB A:ALA327 3.7 36.8 1.0 C3 A:6EW501 4.2 59.2 1.0 CG A:MET365 4.3 51.0 1.0 C4 A:6EW501 4.5 61.0 1.0 SD A:MET365 4.6 59.6 1.0 S A:6EW501 4.7 80.9 1.0 O4 A:6EW501 4.7 69.3 1.0

Fluorine binding site 2 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:77.3 occ:1.00 F2 A:6EW501 0.0 77.3 1.0 C2 A:6EW501 1.3 60.8 1.0 F1 A:6EW501 2.1 64.1 1.0 F3 A:6EW501 2.2 55.3 1.0 C1 A:6EW501 2.3 57.2 1.0 C3 A:6EW501 2.7 59.2 1.0 N1 A:6EW501 2.8 65.4 1.0 CE A:MET365 2.8 62.1 1.0 C4 A:6EW501 3.0 61.0 1.0 CG1 A:VAL361 3.2 41.4 1.0 C15 A:6EW501 3.5 58.3 1.0 CD1 A:LEU324 3.9 35.5 1.0 CA A:LEU324 3.9 36.4 1.0 C5 A:6EW501 4.0 59.9 1.0 CB A:LEU324 4.2 37.5 1.0 CB A:ALA327 4.4 36.8 1.0 C14 A:6EW501 4.4 58.1 1.0 S A:6EW501 4.4 80.9 1.0 SD A:MET365 4.4 59.6 1.0 N A:LEU324 4.4 37.5 1.0 C11 A:6EW501 4.6 57.4 1.0 CG A:LEU324 4.6 36.7 1.0 CB A:VAL361 4.6 39.4 1.0 C9 A:6EW501 4.8 50.2 1.0 O2 A:6EW501 4.9 52.1 1.0 C16 A:6EW501 4.9 65.3 1.0 CG A:MET365 4.9 51.0 1.0 C A:HIS323 4.9 37.1 1.0

Fluorine binding site 3 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:64.1 occ:1.00 F1 A:6EW501 0.0 64.1 1.0 C2 A:6EW501 1.3 60.8 1.0 F2 A:6EW501 2.1 77.3 1.0 F3 A:6EW501 2.2 55.3 1.0 C1 A:6EW501 2.2 57.2 1.0 CA A:LEU324 3.0 36.4 1.0 O A:HIS323 3.1 34.3 1.0 N A:LEU324 3.1 37.5 1.0 CB A:ALA327 3.1 36.8 1.0 C A:HIS323 3.1 37.1 1.0 N1 A:6EW501 3.2 65.4 1.0 C3 A:6EW501 3.8 59.2 1.0 CB A:LEU324 4.0 37.5 1.0 CB A:HIS323 4.0 39.5 1.0 C A:LEU324 4.1 36.8 1.0 CA A:HIS323 4.2 38.4 1.0 CG1 A:VAL361 4.2 41.4 1.0 O A:LEU324 4.3 36.4 1.0 CA A:ALA327 4.3 37.2 1.0 C15 A:6EW501 4.4 58.3 1.0 N A:ALA327 4.4 36.6 1.0 CD1 A:LEU324 4.4 35.5 1.0 S A:6EW501 4.6 80.9 1.0 CE A:MET365 4.7 62.1 1.0 C4 A:6EW501 4.7 61.0 1.0 O4 A:6EW501 4.8 69.3 1.0 CG A:LEU324 4.8 36.7 1.0

Fluorine binding site 4 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:57.4 occ:1.00 F3 B:6EW501 0.0 57.4 1.0 C2 B:6EW501 1.3 62.0 1.0 F2 B:6EW501 2.1 64.6 1.0 F1 B:6EW501 2.2 66.1 1.0 C1 B:6EW501 2.2 64.5 1.0 CE B:MET365 3.1 50.2 1.0 CG1 B:VAL361 3.5 34.8 1.0 N1 B:6EW501 3.5 69.5 1.0 CB B:ALA327 3.6 36.5 1.0 C3 B:6EW501 4.1 68.3 1.0 CG B:MET365 4.3 49.2 1.0 C4 B:6EW501 4.5 65.9 1.0 SD B:MET365 4.6 48.1 1.0 S B:6EW501 4.8 87.8 1.0 O B:VAL361 4.9 31.9 1.0 CB B:VAL361 4.9 34.2 1.0 O4 B:6EW501 5.0 91.5 1.0

Fluorine binding site 5 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 Inverse Agonist BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:64.6 occ:1.00 F2 B:6EW501 0.0 64.6 1.0 C2 B:6EW501 1.3 62.0 1.0 F3 B:6EW501 2.1 57.4 1.0 F1 B:6EW501 2.2 66.1 1.0 C1 B:6EW501 2.3 64.5 1.0 C3 B:6EW501 2.7 68.3 1.0 N1 B:6EW501 2.7 69.5 1.0 CE B:MET365 2.9 50.2 1.0 C4 B:6EW501 3.2 65.9 1.0 C15 B:6EW501 3.3 66.9 1.0 CG1 B:VAL361 3.5 34.8 1.0 CA B:LEU324 3.9 41.6 1.0 C5 B:6EW501 4.1 61.7 1.0 CB B:ALA327 4.1 36.5 1.0 C14 B:6EW501 4.2 63.1 1.0 N B:LEU324 4.2 42.8 1.0 S B:6EW501 4.3 87.8 1.0 CB B:LEU324 4.3 42.5 1.0 C11 B:6EW501 4.5 59.7 1.0 C B:HIS323 4.6 46.6 1.0 SD B:MET365 4.6 48.1 1.0 O B:HIS323 4.6 45.7 1.0 CG B:LEU324 4.8 43.5 1.0 CB B:VAL361 4.9 34.2 1.0 C16 B:6EW501 4.9 79.8 1.0 O1 B:6EW501 4.9 77.0 1.0 C9 B:6EW501 5.0 52.0 1.0

Fluorine binding site 6 out of 6 in the Rorgamma in Complex with Inverse Agonist BIO399.


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 Inverse Agonist BIO399. within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:66.1 occ:1.00 F1 B:6EW501 0.0 66.1 1.0 C2 B:6EW501 1.3 62.0 1.0 F3 B:6EW501 2.2 57.4 1.0 F2 B:6EW501 2.2 64.6 1.0 C1 B:6EW501 2.3 64.5 1.0 O B:HIS323 3.0 45.7 1.0 N1 B:6EW501 3.1 69.5 1.0 C B:HIS323 3.3 46.6 1.0 CB B:ALA327 3.3 36.5 1.0 N B:LEU324 3.6 42.8 1.0 CB B:HIS323 3.7 49.7 1.0 CA B:LEU324 3.8 41.6 1.0 C3 B:6EW501 3.9 68.3 1.0 CA B:HIS323 4.0 47.6 1.0 S B:6EW501 4.2 87.8 1.0 C15 B:6EW501 4.3 66.9 1.0 O4 B:6EW501 4.4 91.5 1.0 CA B:ALA327 4.5 38.2 1.0 N B:ALA327 4.6 40.1 1.0 CE B:MET365 4.7 50.2 1.0 CG1 B:VAL361 4.7 34.8 1.0 C B:LEU324 4.7 41.2 1.0 O1 B:6EW501 4.8 77.0 1.0 CB B:LEU324 4.8 42.5 1.0 C4 B:6EW501 4.9 65.9 1.0 O B:LEU324 4.9 38.0 1.0 CG B:HIS323 4.9 49.2 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