Fluorine in PDB 4wpf: Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist

The structure of Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist, PDB code: 4wpf was solved by J.R.Kiefer, H.A.Wallweber, G.Boenig, S.G.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.20
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	61.692, 61.692, 155.232, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist (pdb code 4wpf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist, PDB code: 4wpf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:53.4 occ:1.00 F16 A:3SN601 0.0 53.4 1.0 C14 A:3SN601 1.4 52.0 1.0 C15 A:3SN601 2.4 50.5 1.0 C13 A:3SN601 2.4 51.0 1.0 C17 A:3SN601 2.9 51.0 1.0 CD1 A:PHE378 2.9 26.5 1.0 C20 A:3SN601 3.0 52.6 1.0 CE1 A:PHE378 3.4 26.1 1.0 CZ A:PHE388 3.6 27.9 1.0 C10 A:3SN601 3.6 50.0 1.0 C12 A:3SN601 3.6 50.9 1.0 CE2 A:PHE388 3.7 28.0 1.0 N18 A:3SN601 3.8 51.9 1.0 CG A:PHE378 3.8 26.2 1.0 C19 A:3SN601 3.9 53.0 1.0 C11 A:3SN601 4.1 50.2 1.0 C21 A:3SN601 4.1 52.7 1.0 CB A:PHE378 4.2 26.1 1.0 C22 A:3SN601 4.3 52.4 1.0 CZ A:PHE378 4.5 25.7 1.0 CE1 A:PHE388 4.7 27.9 1.0 N7 A:3SN601 4.8 48.4 1.0 CD2 A:PHE378 4.8 25.7 1.0 CG1 A:VAL376 4.8 23.1 1.0 CD2 A:PHE388 4.8 27.8 1.0 O A:PHE377 4.9 24.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Rorc in Complex with A Phenyl Sulfonamide Agonist within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:43.8 occ:1.00 F16 D:3SN601 0.0 43.8 1.0 C14 D:3SN601 1.4 43.9 1.0 C15 D:3SN601 2.4 42.4 1.0 C13 D:3SN601 2.4 44.5 1.0 C17 D:3SN601 2.9 45.3 1.0 C20 D:3SN601 3.1 46.8 1.0 CZ D:PHE388 3.4 26.1 1.0 CD1 D:PHE378 3.5 25.9 1.0 C22 D:3SN601 3.6 45.4 1.0 C21 D:3SN601 3.6 45.6 1.0 N18 D:3SN601 3.6 47.8 1.0 C10 D:3SN601 3.6 42.0 1.0 C12 D:3SN601 3.7 43.3 1.0 C19 D:3SN601 3.7 47.0 1.0 CG1 D:VAL376 3.9 24.2 1.0 CE2 D:PHE388 3.9 26.1 1.0 C11 D:3SN601 4.1 42.4 1.0 CE1 D:PHE378 4.2 25.9 1.0 CG D:PHE378 4.2 25.8 1.0 CE1 D:PHE388 4.3 25.9 1.0 CB D:PHE378 4.3 25.7 1.0 CG2 D:VAL376 4.3 24.7 1.0 CB D:VAL376 4.7 24.8 1.0 CE D:MET365 4.7 32.4 1.0 N7 D:3SN601 4.8 40.6 1.0 O D:PHE377 4.9 24.5 1.0 CD2 D:PHE388 5.0 25.9 1.0 C6 D:3SN601 5.0 39.9 1.0

O.Rene, B.P.Fauber, G.Boenig, B.Burton, C.Eidenschenk, C.Everett, A.Gobbi, S.G.Hymowitz, A.R.Johnson, J.R.Kiefer, M.Liimatta, P.Lockey, M.Norman, W.Ouyang, H.A.Wallweber, H.Wong. A Minor Structural Change to Tertiary Sulfonamide Rorc Ligands Led to Agonist or Inverse Agonist Mechanisms of Action Acs Med.Chem.Lett. 2014.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500420Y