Fluorine in PDB 6e3e: Structure of Rorgt in Complex with A Novel Inverse Agonist.

The structure of Structure of Rorgt in Complex with A Novel Inverse Agonist., PDB code: 6e3e was solved by R.J.Skene, I.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.00 / 2.47
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	99.661, 99.661, 125.280, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 21.4

The binding sites of Fluorine atom in the Structure of Rorgt in Complex with A Novel Inverse Agonist. (pdb code 6e3e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rorgt in Complex with A Novel Inverse Agonist., PDB code: 6e3e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rorgt in Complex with A Novel Inverse Agonist. within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:54.7 occ:1.00 F35 A:HQ7503 0.0 54.7 1.0 C34 A:HQ7503 1.4 49.8 1.0 C36 A:HQ7503 2.4 46.8 1.0 C33 A:HQ7503 2.4 49.3 1.0 C30 A:HQ7503 3.1 54.7 1.0 C32 A:HQ7503 3.2 54.9 1.0 CB A:CYS320 3.3 57.6 1.0 CD1 A:LEU324 3.4 73.8 1.0 SG A:CYS320 3.5 60.0 1.0 CG A:LEU324 3.5 70.0 1.0 C31 A:HQ7503 3.5 53.8 1.0 C25 A:HQ7503 3.6 49.1 1.0 C27 A:HQ7503 3.7 52.6 1.0 CD2 A:LEU324 3.8 68.3 1.0 CA A:CYS320 3.8 57.2 1.0 O A:CYS320 4.0 55.9 1.0 C26 A:HQ7503 4.1 49.2 1.0 C A:CYS320 4.2 59.1 1.0 O23 A:HQ7503 4.5 54.1 1.0 C29 A:HQ7503 4.5 56.6 1.0 CE1 A:PHE378 4.7 57.1 1.0 C28 A:HQ7503 4.8 52.7 1.0 N24 A:HQ7503 4.8 54.5 1.0 CE2 A:PHE388 4.9 54.2 1.0 CB A:LEU324 4.9 60.1 1.0

Fluorine binding site 2 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rorgt in Complex with A Novel Inverse Agonist. within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:52.0 occ:1.00 F35 B:HQ7503 0.0 52.0 1.0 C34 B:HQ7503 1.3 51.5 1.0 C36 B:HQ7503 2.3 49.0 1.0 C33 B:HQ7503 2.4 53.5 1.0 C30 B:HQ7503 3.1 54.2 1.0 C32 B:HQ7503 3.2 50.8 1.0 CD2 B:LEU324 3.3 71.2 1.0 CB B:CYS320 3.3 54.6 1.0 SG B:CYS320 3.5 58.0 1.0 CD1 B:LEU324 3.5 67.1 1.0 C31 B:HQ7503 3.5 55.5 1.0 C25 B:HQ7503 3.6 53.5 1.0 C27 B:HQ7503 3.6 57.0 1.0 CA B:CYS320 3.8 54.9 1.0 CG B:LEU324 4.0 65.4 1.0 O B:CYS320 4.0 58.9 1.0 C26 B:HQ7503 4.1 54.1 1.0 C B:CYS320 4.3 55.3 1.0 O23 B:HQ7503 4.5 50.7 1.0 C29 B:HQ7503 4.5 55.2 1.0 N24 B:HQ7503 4.7 52.5 1.0 C28 B:HQ7503 4.8 53.7 1.0 CB B:LEU324 4.9 59.0 1.0 CE1 B:PHE378 4.9 49.7 1.0 CE2 B:PHE388 5.0 53.6 1.0

T.Yukawa, A.Sato, M.Kono, R.J.Skene, J.Shirai, S.Yamamoto. Design, Synthesis, and Biological Evaluation of Retinoic-Acid-Related Orphan Receptor (Rorc) Agonist To Be Published.