Fluorine in PDB 5fck: Complement Factor D in Complex with Compound 5

All present enzymatic activity of Complement Factor D in Complex with Compound 5:
3.4.21.46;

The structure of Complement Factor D in Complex with Compound 5, PDB code: 5fck was solved by A.Mac Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.87 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.266, 48.742, 54.730, 90.00, 108.82, 90.00
R / Rfree (%)	18.7 / 23.7

The structure of Complement Factor D in Complex with Compound 5 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Complement Factor D in Complex with Compound 5 (pdb code 5fck). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Complement Factor D in Complex with Compound 5, PDB code: 5fck:

Fluorine binding site 1 out of 1 in the Complement Factor D in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complement Factor D in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:13.3 occ:1.00 F A:5WC301 0.0 13.3 1.0 C27 A:5WC301 1.3 13.5 1.0 C28 A:5WC301 2.3 15.0 1.0 C11 A:5WC301 2.4 14.0 1.0 CL A:5WC301 2.8 17.7 1.0 C9 A:5WC301 2.8 12.8 1.0 N7 A:5WC301 2.9 13.2 1.0 C10 A:5WC301 3.1 12.9 1.0 CA A:GLY193 3.3 13.4 1.0 O A:LEU41 3.4 11.8 1.0 CD2 A:HIS40 3.5 14.3 1.0 O A:HIS40 3.5 11.4 1.0 C29 A:5WC301 3.6 13.7 1.0 C31 A:5WC301 3.6 13.9 1.0 C A:LEU41 4.0 12.6 1.0 C6 A:5WC301 4.0 13.6 1.0 C30 A:5WC301 4.1 15.1 1.0 N A:GLY193 4.1 12.8 1.0 CA A:LEU41 4.2 13.0 1.0 NE2 A:HIS40 4.2 13.3 1.0 C A:HIS40 4.2 11.9 1.0 CG A:HIS40 4.5 13.4 1.0 N A:LEU41 4.5 13.3 1.0 C A:GLY193 4.5 13.9 1.0 O A:GLY193 4.6 13.9 1.0 C5 A:5WC301 4.7 14.7 1.0 O8 A:5WC301 4.7 13.5 1.0 C A:LYS192 4.8 13.4 1.0 N A:CYS42 4.9 12.1 1.0 O A:LYS192 4.9 12.9 1.0 CB A:HIS40 5.0 13.3 1.0

J.Maibaum, S.M.Liao, A.Vulpetti, N.Ostermann, S.Randl, S.Rudisser, E.Lorthiois, P.Erbel, B.Kinzel, F.A.Kolb, S.Barbieri, J.Wagner, C.Durand, K.Fettis, S.Dussauge, N.Hughes, O.Delgado, U.Hommel, T.Gould, A.Mac Sweeney, B.Gerhartz, F.Cumin, S.Flohr, A.Schubart, B.Jaffee, R.Harrison, A.M.Risitano, J.Eder, K.Anderson. Small-Molecule Factor D Inhibitors Targeting the Alternative Complement Pathway. Nat.Chem.Biol. V. 12 1105 2016.
ISSN: ESSN 1552-4469
PubMed: 27775713
DOI: 10.1038/NCHEMBIO.2208