Fluorine in PDB 8e6c: Crystal Structure of Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor

The structure of Crystal Structure of Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor, PDB code: 8e6c was solved by L.Liu, S.Lovell, K.P.Battaile, C.S.Dampalla, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.66 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.96, 57.4, 49.75, 90, 112.42, 90
R / Rfree (%)	20.1 / 25.9

The binding sites of Fluorine atom in the Crystal Structure of Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor (pdb code 8e6c). 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 Crystal Structure of Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor, PDB code: 8e6c:

Fluorine binding site 1 out of 1 in the Crystal Structure of Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor


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 Mers 3CL Protease in Complex with A M- Fluorophenyl Dimethyl Sulfane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:84.7 occ:1.00 F1 A:UTU401 0.0 84.7 1.0 C23 A:UTU401 1.4 76.5 1.0 C22 A:UTU401 2.3 70.7 1.0 C24 A:UTU401 2.3 79.0 1.0 ND1 A:HIS194 2.5 97.9 1.0 CB A:ALA171 3.2 40.6 1.0 CG A:HIS194 3.4 83.8 1.0 CE1 A:HIS194 3.5 93.2 1.0 C21 A:UTU401 3.6 65.2 1.0 C19 A:UTU401 3.6 74.8 1.0 CB A:HIS194 3.6 80.0 1.0 CA A:HIS194 3.8 81.5 1.0 N A:ALA171 3.9 45.0 1.0 CA A:ALA171 3.9 41.0 1.0 C20 A:UTU401 4.1 67.0 1.0 NE2 A:HIS194 4.6 94.0 1.0 CD2 A:HIS194 4.6 95.0 1.0 N A:HIS194 4.6 84.1 1.0 N A:GLN195 4.9 62.2 1.0 C A:HIS194 4.9 79.2 1.0 C A:LEU170 4.9 42.9 1.0 C18 A:UTU401 5.0 56.9 1.0

S.Lovell, W.C.Groutas. Crystal Structure of Mers 3CL Protease in Complex with A M-Fluorophenyl Dimethyl Sulfane Inhibitor To Be Published.