Fluorine in PDB 4wlb: Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound

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

Resolution Low / High (Å)	39.04 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.787, 86.258, 91.854, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound (pdb code 4wlb). 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 Partial Inverse Agonist Compound, PDB code: 4wlb:
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 Partial Inverse Agonist Compound


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 Partial Inverse Agonist Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:27.5 occ:1.00 F13 A:3QQ601 0.0 27.5 1.0 C10 A:3QQ601 1.4 27.2 1.0 C9 A:3QQ601 2.4 23.1 1.0 C11 A:3QQ601 2.4 23.0 1.0 CH2 A:TRP317 3.5 15.8 1.0 CD2 A:HIS479 3.5 15.4 1.0 CD2 A:LEU396 3.6 15.8 1.0 C8 A:3QQ601 3.6 15.8 1.0 C12 A:3QQ601 3.7 24.0 1.0 CZ3 A:TRP317 3.9 13.0 1.0 C7 A:3QQ601 4.1 19.6 1.0 SG A:CYS393 4.2 16.1 1.0 CZ2 A:TRP317 4.2 13.2 1.0 CG A:HIS479 4.3 12.8 1.0 NE2 A:HIS479 4.4 17.9 1.0 CA A:HIS479 4.5 8.1 1.0 CG A:LEU396 4.6 11.0 1.0 CB A:HIS479 4.6 9.4 1.0 O A:HIS479 4.8 8.9 1.0 CB A:ARG482 4.9 12.7 1.0 CE3 A:TRP317 4.9 12.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Rorc in Complex with A Partial Inverse Agonist Compound


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 Partial Inverse Agonist Compound within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:34.3 occ:1.00 F13 B:3QQ601 0.0 34.3 1.0 C10 B:3QQ601 1.4 27.8 1.0 C11 B:3QQ601 2.4 26.0 1.0 C9 B:3QQ601 2.4 21.1 1.0 CD2 B:HIS479 3.3 13.1 1.0 CD2 B:LEU396 3.4 12.9 1.0 CH2 B:TRP317 3.6 8.0 1.0 C12 B:3QQ601 3.6 26.1 1.0 C8 B:3QQ601 3.6 23.0 1.0 CZ3 B:TRP317 3.9 16.1 1.0 C7 B:3QQ601 4.1 20.2 1.0 CG B:HIS479 4.2 8.3 1.0 NE2 B:HIS479 4.3 16.3 1.0 SG B:CYS393 4.3 16.0 1.0 CZ2 B:TRP317 4.4 16.4 1.0 CG B:LEU396 4.5 10.4 1.0 CA B:HIS479 4.5 10.2 1.0 CB B:HIS479 4.5 9.6 1.0 O B:HIS479 4.8 11.2 1.0 CE3 B:TRP317 4.9 13.5 1.0 CB B:ARG482 4.9 11.8 1.0

M.B.Van Niel, B.P.Fauber, M.Cartwright, S.Gaines, J.C.Killen, O.Rene, S.I.Ward, G.Boenig, Y.Deng, C.Eidenschenk, C.Everett, E.Gancia, A.Ganguli, A.Gobbi, J.Hawkins, A.R.Johnson, J.R.Kiefer, H.La, P.Lockey, M.Norman, W.Ouyang, A.Qin, N.Wakes, B.Waszkowycz, H.Wong. A Reversed Sulfonamide Series of Selective Rorc Inverse Agonists Bioorg.Med.Chem.Lett. 2014.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2014.10.037