Fluorine in PDB 5lwp: Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists

The structure of Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists, PDB code: 5lwp was solved by G.Ouvry, C.Bouix-Peter, F.Ciesielski, L.Chantalat, O.Christin, C.Comino, D.Duvert, C.Feret, C.S.Harris, A.-P.Luzy, B.Musicki, D.Orfila, J.Pascau, V.Parnet, A.Perrin, R.Pierre, C.Raffin, Y.Rival, N.Taquet, E.Thoreau, L.F.Hennequin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.31 / 2.40
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	173.810, 173.810, 68.400, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 25.3

The structure of Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists (pdb code 5lwp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists, PDB code: 5lwp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:64.3 occ:1.00 FAA A:79U601 0.0 64.3 1.0 CAB A:79U601 1.4 51.2 1.0 FAC A:79U601 2.2 48.0 1.0 CAE A:79U601 2.2 44.6 1.0 FAD A:79U601 2.3 53.1 1.0 CAF A:79U601 2.5 44.6 1.0 CG A:GLN484 3.4 55.1 1.0 CAK A:79U601 3.5 41.2 1.0 CA A:GLN484 3.8 46.7 1.0 CAG A:79U601 3.9 41.9 1.0 O A:LEU483 4.0 45.5 1.0 N A:GLN484 4.0 37.3 1.0 C A:LEU483 4.1 44.6 1.0 O A:LEU505 4.1 83.2 1.0 CB A:GLN487 4.1 39.5 1.0 OAL A:79U601 4.2 43.5 1.0 CB A:GLN484 4.3 44.0 1.0 CZ A:PHE506 4.3 79.5 1.0 CE2 A:PHE506 4.4 74.5 1.0 CG A:GLN487 4.4 39.2 1.0 CB A:LEU483 4.5 36.5 1.0 CD A:GLN484 4.6 68.8 1.0 CAI A:79U601 4.6 48.1 1.0 CE1 A:PHE506 4.6 80.5 1.0 NE2 A:GLN484 4.7 77.2 1.0 O A:HOH705 4.7 44.0 1.0 CAH A:79U601 4.8 44.1 1.0 CD2 A:PHE506 4.8 78.8 1.0 CAM A:79U601 4.9 41.6 1.0

Fluorine binding site 2 out of 3 in the Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:48.0 occ:1.00 FAC A:79U601 0.0 48.0 1.0 CAB A:79U601 1.4 51.2 1.0 FAD A:79U601 2.2 53.1 1.0 FAA A:79U601 2.2 64.3 1.0 CAE A:79U601 2.3 44.6 1.0 OAL A:79U601 2.8 43.5 1.0 CAK A:79U601 2.9 41.2 1.0 CAM A:79U601 3.1 41.6 1.0 CAF A:79U601 3.5 44.6 1.0 NAN A:79U601 3.6 42.8 1.0 CE1 A:PHE506 3.7 80.5 1.0 CAO A:79U601 3.8 43.3 1.0 CZ A:PHE506 3.8 79.5 1.0 CB A:LEU505 4.0 60.9 1.0 O A:LEU505 4.2 83.2 1.0 CAI A:79U601 4.2 48.1 1.0 CD1 A:LEU505 4.2 54.6 1.0 CAP A:79U601 4.3 39.3 1.0 NAZ A:79U601 4.4 43.6 1.0 CD1 A:PHE506 4.4 75.4 1.0 CG A:GLN484 4.5 55.1 1.0 CAY A:79U601 4.5 41.5 1.0 CG A:LEU505 4.5 61.1 1.0 CE2 A:PHE506 4.6 74.5 1.0 CAG A:79U601 4.6 41.9 1.0 CD2 A:LEU505 4.6 57.4 1.0 NE2 A:GLN484 4.8 77.2 1.0 C A:LEU505 4.8 79.1 1.0 CAH A:79U601 4.9 44.1 1.0

Fluorine binding site 3 out of 3 in the Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Phenoxyindazoles and Phenylthioindazoles As Rorg Inverse Agonists within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:53.1 occ:1.00 FAD A:79U601 0.0 53.1 1.0 CAB A:79U601 1.4 51.2 1.0 FAC A:79U601 2.2 48.0 1.0 FAA A:79U601 2.3 64.3 1.0 CAE A:79U601 2.3 44.6 1.0 OAL A:79U601 3.0 43.5 1.0 CAK A:79U601 3.0 41.2 1.0 CAF A:79U601 3.4 44.6 1.0 CB A:LEU483 3.5 36.5 1.0 CG A:GLN484 3.5 55.1 1.0 O A:VAL480 3.8 44.3 1.0 CD1 A:LEU483 3.9 31.6 1.0 CG1 A:VAL480 3.9 44.2 1.0 N A:GLN484 4.0 37.3 1.0 CAM A:79U601 4.0 41.6 1.0 C A:LEU483 4.1 44.6 1.0 CAI A:79U601 4.3 48.1 1.0 CG A:LEU483 4.3 37.9 1.0 CA A:VAL480 4.4 43.2 1.0 CD A:GLN484 4.4 68.8 1.0 CA A:GLN484 4.4 46.7 1.0 CA A:LEU483 4.4 38.9 1.0 CB A:GLN484 4.5 44.0 1.0 C A:VAL480 4.5 42.3 1.0 O A:LEU483 4.6 45.5 1.0 CAG A:79U601 4.6 41.9 1.0 CB A:VAL480 4.6 44.9 1.0 NE2 A:GLN484 4.6 77.2 1.0 CAO A:79U601 4.7 43.3 1.0 CAP A:79U601 4.8 39.3 1.0 CG2 A:VAL480 4.9 42.6 1.0 CAH A:79U601 4.9 44.1 1.0 NAN A:79U601 4.9 42.8 1.0

G.Ouvry, C.Bouix-Peter, F.Ciesielski, L.Chantalat, O.Christin, C.Comino, D.Duvert, C.Feret, C.S.Harris, L.Lamy, A.P.Luzy, B.Musicki, D.Orfila, J.Pascau, V.Parnet, A.Perrin, R.Pierre, G.Polge, C.Raffin, Y.Rival, N.Taquet, E.Thoreau, L.F.Hennequin. Discovery of Phenoxyindazoles and Phenylthioindazoles As Ror Gamma Inverse Agonists. Bioorg.Med.Chem.Lett. V. 26 5802 2016.
ISSN: ESSN 1464-3405
PubMed: 27815118
DOI: 10.1016/J.BMCL.2016.10.023