Fluorine in PDB 5ejv: Rory in Complex with T090131718 and Coactivator Peptide EBI96

The structure of Rory in Complex with T090131718 and Coactivator Peptide EBI96, PDB code: 5ejv 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)	63.14 / 2.58
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	63.139, 63.139, 160.441, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Rory in Complex with T090131718 and Coactivator Peptide EBI96 (pdb code 5ejv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Rory in Complex with T090131718 and Coactivator Peptide EBI96, PDB code: 5ejv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.9 occ:1.00 F22 A:444601 0.0 0.9 1.0 C19 A:444601 1.1 0.7 1.0 F21 A:444601 1.9 0.2 1.0 F20 A:444601 2.0 0.4 1.0 C16 A:444601 2.2 0.2 1.0 N15 A:444601 2.5 0.8 1.0 C24 A:444601 2.7 0.1 1.0 C23 A:444601 3.0 0.8 1.0 CD1 A:PHE388 3.6 38.2 1.0 CD1 A:ILE397 3.7 49.3 1.0 CE1 A:PHE388 3.8 35.2 1.0 C25 A:444601 3.8 0.7 1.0 CG A:PHE388 4.0 33.8 1.0 S12 A:444601 4.0 0.1 1.0 O13 A:444601 4.1 0.1 1.0 CZ A:PHE388 4.2 34.1 1.0 C28 A:444601 4.2 0.2 1.0 CD1 A:LEU391 4.3 34.7 1.0 CD2 A:PHE388 4.3 35.6 1.0 CE2 A:PHE388 4.4 34.5 1.0 CB A:PHE388 4.6 33.3 1.0 C01 A:444601 4.8 0.1 1.0 C26 A:444601 4.9 0.0 1.0 SG A:CYS320 4.9 42.1 1.0 CG1 A:ILE397 5.0 47.2 1.0 C27 A:444601 5.0 0.5 1.0

Fluorine binding site 2 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.2 occ:1.00 F21 A:444601 0.0 0.2 1.0 C19 A:444601 1.2 0.7 1.0 F22 A:444601 1.9 0.9 1.0 F20 A:444601 2.0 0.4 1.0 C16 A:444601 2.3 0.2 1.0 CD1 A:ILE397 3.2 49.3 1.0 N15 A:444601 3.5 0.8 1.0 CG2 A:ILE397 3.8 42.9 1.0 CA A:ILE397 3.8 37.9 1.0 C23 A:444601 4.0 0.8 1.0 CB A:ILE397 4.1 43.1 1.0 C24 A:444601 4.1 0.1 1.0 CD1 A:ILE400 4.1 47.1 1.0 CG1 A:ILE397 4.2 47.2 1.0 CG2 A:ILE400 4.2 37.8 1.0 CB A:ILE400 4.2 37.2 1.0 CE1 A:PHE401 4.3 34.2 1.0 O A:ILE397 4.4 37.7 1.0 O13 A:444601 4.5 0.1 1.0 CD2 A:PHE388 4.6 35.6 1.0 CD1 A:PHE401 4.6 32.2 1.0 CG A:PHE388 4.6 33.8 1.0 C A:ILE397 4.6 37.7 1.0 S12 A:444601 4.7 0.1 1.0 CG1 A:ILE400 4.7 42.8 1.0 CE2 A:PHE388 4.8 34.5 1.0 N A:ILE397 4.8 39.4 1.0 CD1 A:PHE388 4.8 38.2 1.0 C28 A:444601 5.0 0.2 1.0 CZ A:PHE388 5.0 34.1 1.0

Fluorine binding site 3 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.4 occ:1.00 F20 A:444601 0.0 0.4 1.0 C19 A:444601 1.3 0.7 1.0 F22 A:444601 2.0 0.9 1.0 F21 A:444601 2.0 0.2 1.0 C16 A:444601 2.3 0.2 1.0 C24 A:444601 2.7 0.1 1.0 C23 A:444601 2.9 0.8 1.0 N15 A:444601 3.1 0.8 1.0 C25 A:444601 3.3 0.7 1.0 C28 A:444601 3.6 0.2 1.0 C26 A:444601 4.0 0.0 1.0 CE A:MET365 4.0 49.9 1.0 CG2 A:ILE400 4.0 37.8 1.0 C27 A:444601 4.1 0.5 1.0 F37 A:444601 4.3 97.7 1.0 CZ A:PHE388 4.4 34.1 1.0 CE1 A:PHE388 4.5 35.2 1.0 S12 A:444601 4.6 0.1 1.0 CD1 A:ILE400 4.7 47.1 1.0 CE2 A:PHE388 4.7 34.5 1.0 CB A:ILE400 4.7 37.2 1.0 CE1 A:PHE401 4.7 34.2 1.0 CD1 A:PHE388 4.9 38.2 1.0

Fluorine binding site 4 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.3 occ:1.00 F36 A:444601 0.0 0.3 1.0 C34 A:444601 1.2 0.6 1.0 F35 A:444601 2.0 0.9 1.0 F37 A:444601 2.0 97.7 1.0 C33 A:444601 2.2 0.7 1.0 F41 A:444601 2.7 89.8 1.0 C38 A:444601 2.9 93.3 1.0 C26 A:444601 3.0 0.0 1.0 C25 A:444601 3.1 0.7 1.0 O42 A:444601 3.2 0.3 1.0 F39 A:444601 3.3 98.6 1.0 CD1 A:PHE378 3.6 39.9 1.0 F40 A:444601 3.7 70.3 1.0 O A:HOH714 4.0 39.2 1.0 CE1 A:PHE378 4.2 40.2 1.0 CB A:HIS323 4.3 36.5 1.0 C27 A:444601 4.4 0.5 1.0 C24 A:444601 4.4 0.1 1.0 O A:PHE377 4.6 37.9 1.0 CG A:PHE378 4.7 39.1 1.0 CG A:HIS323 4.8 39.2 1.0 CB A:PHE378 4.8 36.0 1.0 CD2 A:HIS323 5.0 44.1 1.0

Fluorine binding site 5 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:97.7 occ:1.00 F37 A:444601 0.0 97.7 1.0 C34 A:444601 1.3 0.6 1.0 F36 A:444601 2.0 0.3 1.0 F35 A:444601 2.1 0.9 1.0 C33 A:444601 2.4 0.7 1.0 C25 A:444601 2.6 0.7 1.0 C26 A:444601 2.8 0.0 1.0 O42 A:444601 2.8 0.3 1.0 C38 A:444601 3.8 93.3 1.0 C24 A:444601 3.8 0.1 1.0 F41 A:444601 4.0 89.8 1.0 C27 A:444601 4.0 0.5 1.0 CD1 A:PHE378 4.1 39.9 1.0 CE A:MET365 4.2 49.9 1.0 F39 A:444601 4.3 98.6 1.0 F40 A:444601 4.3 70.3 1.0 F20 A:444601 4.3 0.4 1.0 O A:PHE377 4.4 37.9 1.0 CB A:PHE378 4.7 36.0 1.0 CG2 A:VAL376 4.7 33.3 1.0 CZ A:PHE388 4.7 34.1 1.0 C23 A:444601 4.8 0.8 1.0 CG A:PHE378 4.9 39.1 1.0 C28 A:444601 4.9 0.2 1.0 CB A:VAL376 4.9 33.6 1.0 CE1 A:PHE378 5.0 40.2 1.0

Fluorine binding site 6 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


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 T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.9 occ:1.00 F35 A:444601 0.0 0.9 1.0 C34 A:444601 1.3 0.6 1.0 F36 A:444601 2.0 0.3 1.0 F37 A:444601 2.1 97.7 1.0 C33 A:444601 2.3 0.7 1.0 O42 A:444601 2.4 0.3 1.0 F41 A:444601 2.8 89.8 1.0 C38 A:444601 3.0 93.3 1.0 F40 A:444601 3.3 70.3 1.0 C26 A:444601 3.5 0.0 1.0 F39 A:444601 3.7 98.6 1.0 O A:PHE377 3.9 37.9 1.0 C25 A:444601 4.1 0.7 1.0 C27 A:444601 4.6 0.5 1.0 CE A:MET365 4.8 49.9 1.0 CG A:MET365 4.8 47.7 1.0 O A:HOH714 5.0 39.2 1.0

Fluorine binding site 7 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Rory in Complex with T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:98.6 occ:1.00 F39 A:444601 0.0 98.6 1.0 C38 A:444601 0.7 93.3 1.0 F41 A:444601 1.4 89.8 1.0 F40 A:444601 1.4 70.3 1.0 C33 A:444601 2.0 0.7 1.0 C26 A:444601 2.7 0.0 1.0 O42 A:444601 2.7 0.3 1.0 C27 A:444601 3.0 0.5 1.0 C34 A:444601 3.2 0.6 1.0 F36 A:444601 3.3 0.3 1.0 CA A:LEU324 3.6 32.8 1.0 F35 A:444601 3.7 0.9 1.0 N A:LEU324 3.7 31.6 1.0 C25 A:444601 3.8 0.7 1.0 O A:HIS323 3.8 31.9 1.0 C A:HIS323 3.8 32.8 1.0 CD1 A:LEU324 4.2 42.7 1.0 CB A:LEU324 4.2 34.5 1.0 F37 A:444601 4.3 97.7 1.0 CB A:ALA327 4.3 28.7 1.0 C28 A:444601 4.3 0.2 1.0 CB A:HIS323 4.3 36.5 1.0 CG1 A:VAL361 4.6 33.2 1.0 CA A:HIS323 4.8 36.5 1.0 C24 A:444601 4.8 0.1 1.0 C A:LEU324 4.8 34.4 1.0 CG A:LEU324 4.8 41.0 1.0

Fluorine binding site 8 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Rory in Complex with T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.3 occ:1.00 F40 A:444601 0.0 70.3 1.0 C38 A:444601 1.0 93.3 1.0 F39 A:444601 1.4 98.6 1.0 F41 A:444601 1.5 89.8 1.0 O42 A:444601 2.0 0.3 1.0 C33 A:444601 2.0 0.7 1.0 C26 A:444601 3.0 0.0 1.0 C34 A:444601 3.2 0.6 1.0 C27 A:444601 3.3 0.5 1.0 F35 A:444601 3.3 0.9 1.0 F36 A:444601 3.7 0.3 1.0 CG1 A:VAL361 3.8 33.2 1.0 CB A:ALA327 4.0 28.7 1.0 F37 A:444601 4.3 97.7 1.0 CG A:MET365 4.3 47.7 1.0 C25 A:444601 4.3 0.7 1.0 CD1 A:LEU324 4.5 42.7 1.0 SD A:MET365 4.6 53.7 1.0 CA A:LEU324 4.6 32.8 1.0 C28 A:444601 4.6 0.2 1.0 O A:HIS323 4.6 31.9 1.0 N A:LEU324 4.9 31.6 1.0 C A:HIS323 5.0 32.8 1.0

Fluorine binding site 9 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Rory in Complex with T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:89.8 occ:1.00 F41 A:444601 0.0 89.8 1.0 C38 A:444601 0.9 93.3 1.0 F39 A:444601 1.4 98.6 1.0 F40 A:444601 1.5 70.3 1.0 C33 A:444601 2.1 0.7 1.0 O42 A:444601 2.6 0.3 1.0 C34 A:444601 2.7 0.6 1.0 F36 A:444601 2.7 0.3 1.0 F35 A:444601 2.8 0.9 1.0 C26 A:444601 3.3 0.0 1.0 O A:HIS323 3.9 31.9 1.0 F37 A:444601 4.0 97.7 1.0 C27 A:444601 4.0 0.5 1.0 C A:HIS323 4.2 32.8 1.0 CB A:ALA327 4.2 28.7 1.0 CB A:HIS323 4.3 36.5 1.0 C25 A:444601 4.3 0.7 1.0 N A:LEU324 4.4 31.6 1.0 CA A:LEU324 4.5 32.8 1.0 CA A:HIS323 4.9 36.5 1.0

Fluorine binding site 10 out of 18 in the Rory in Complex with T090131718 and Coactivator Peptide EBI96


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Rory in Complex with T090131718 and Coactivator Peptide EBI96 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:94.8 occ:1.00 F22 B:444601 0.0 94.8 1.0 C19 B:444601 0.9 0.2 1.0 F20 B:444601 1.4 92.8 1.0 F21 B:444601 1.6 96.0 1.0 C16 B:444601 2.0 0.9 1.0 N15 B:444601 3.2 0.6 1.0 CD1 B:ILE397 3.4 38.4 1.0 CG2 B:ILE400 3.7 35.0 1.0 C23 B:444601 3.7 0.4 1.0 CD1 B:ILE400 3.7 34.0 1.0 CB B:ILE400 4.0 33.4 1.0 C28 B:444601 4.0 0.8 1.0 CA B:ILE397 4.2 34.3 1.0 CE1 B:PHE401 4.2 32.2 1.0 CG2 B:ILE397 4.3 34.6 1.0 C24 B:444601 4.4 0.8 1.0 CD1 B:PHE401 4.4 32.0 1.0 CG1 B:ILE400 4.5 33.8 1.0 O B:ILE397 4.5 33.1 1.0 CB B:ILE397 4.5 35.6 1.0 CG1 B:ILE397 4.6 35.0 1.0 S12 B:444601 4.6 0.4 1.0 O13 B:444601 4.7 0.3 1.0 CG B:PHE388 4.7 35.2 1.0 CD2 B:PHE388 4.7 36.4 1.0 C B:ILE397 4.8 32.1 1.0 CE2 B:PHE388 5.0 35.9 1.0 CD1 B:PHE388 5.0 35.3 1.0 C27 B:444601 5.0 99.1 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