Fluorine in PDB 5mt0: Complement Factor D in Complex with A Reversible Indole Carboxylic Acid Based Inhibitor

All present enzymatic activity of Complement Factor D in Complex with A Reversible Indole Carboxylic Acid Based Inhibitor:
3.4.21.46;

The structure of Complement Factor D in Complex with A Reversible Indole Carboxylic Acid Based Inhibitor, PDB code: 5mt0 was solved by A.Mac Sweeney, N.Ostermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.06 / 1.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.477, 49.527, 39.263, 90.00, 106.36, 90.00
R / Rfree (%)	15.4 / 19.6

The binding sites of Fluorine atom in the Complement Factor D in Complex with A Reversible Indole Carboxylic Acid Based Inhibitor (pdb code 5mt0). 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 A Reversible Indole Carboxylic Acid Based Inhibitor, PDB code: 5mt0:

Fluorine binding site 1 out of 1 in the Complement Factor D in Complex with A Reversible Indole Carboxylic Acid Based Inhibitor


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 A Reversible Indole Carboxylic Acid Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.8 occ:1.00 F1 A:QJS301 0.0 26.8 1.0 C2 A:QJS301 1.4 23.7 1.0 C3 A:QJS301 2.4 19.5 1.0 C39 A:QJS301 2.4 21.7 1.0 O A:HOH403 3.1 34.6 1.0 O A:HOH499 3.2 27.7 1.0 O A:HOH586 3.4 31.8 1.0 O A:HOH577 3.6 37.0 1.0 C5 A:QJS301 3.6 17.8 1.0 C37 A:QJS301 3.7 21.4 1.0 O A:CYS58 3.9 15.7 1.0 C6 A:QJS301 4.1 21.1 1.0 O A:HIS57 4.6 13.7 1.0 O A:HOH402 4.7 33.1 1.0 C A:CYS58 4.8 16.8 1.0 O A:HOH551 4.8 28.3 1.0 CD1 A:LEU41 4.8 22.5 1.0

A.Vulpetti, S.Randl, S.Rudisser, N.Ostermann, P.Erbel, A.Mac Sweeney, T.Zoller, B.Salem, B.Gerhartz, F.Cumin, U.Hommel, C.Dalvit, E.Lorthiois, J.Maibaum. Structure-Based Library Design and Fragment Screening For the Identification of Reversible Complement Factor D Protease Inhibitors. J. Med. Chem. V. 60 1946 2017.
ISSN: ISSN 1520-4804
PubMed: 28157311
DOI: 10.1021/ACS.JMEDCHEM.6B01684