Fluorine in PDB 7max: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137, PDB code: 7max was solved by G.J.Lockbaum, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.36 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.222, 105.998, 54.227, 90, 103.33, 90
R / Rfree (%)	20.1 / 24.3

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 (pdb code 7max). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137, PDB code: 7max:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:82.1 occ:1.00 F30 A:YV7401 0.0 82.1 1.0 C24 A:YV7401 1.4 78.7 1.0 HA A:ARG188 2.4 83.8 1.0 C25 A:YV7401 2.5 75.9 1.0 C29 A:YV7401 2.5 73.2 1.0 H251 A:YV7401 2.7 91.1 1.0 H291 A:YV7401 2.7 87.8 1.0 H A:GLN189 2.8 92.9 1.0 N A:GLN189 2.8 77.4 1.0 C A:ARG188 2.8 72.1 1.0 CA A:ARG188 2.9 69.9 1.0 O A:ASP187 3.0 64.6 1.0 C A:ASP187 3.1 62.0 1.0 SD A:MET49 3.2 97.1 1.0 N A:ARG188 3.2 68.8 1.0 O A:MET49 3.4 93.9 1.0 HB2 A:GLN189 3.5 94.0 1.0 O A:ARG188 3.5 67.0 1.0 HA A:GLN189 3.6 86.4 1.0 CA A:GLN189 3.6 72.0 1.0 H A:ARG188 3.8 82.6 1.0 C26 A:YV7401 3.9 68.5 1.0 C28 A:YV7401 3.9 73.6 1.0 HA A:ASP187 3.9 67.8 1.0 HB3 A:MET49 3.9 111.5 1.0 HE1 A:MET49 4.0 99.1 1.0 CB A:GLN189 4.0 78.3 1.0 CA A:ASP187 4.1 56.5 1.0 H351 A:YV7401 4.1 85.9 1.0 HH A:TYR54 4.2 82.9 1.0 H361 A:YV7401 4.2 81.1 1.0 CE A:MET49 4.3 82.6 1.0 HB2 A:ASP187 4.3 63.5 1.0 HG3 A:PRO52 4.3 97.8 1.0 CB A:ARG188 4.3 64.0 1.0 C27 A:YV7401 4.4 61.2 1.0 HB3 A:GLN189 4.4 94.0 1.0 HA A:MET49 4.5 109.6 1.0 CG A:MET49 4.5 98.9 1.0 C A:MET49 4.5 93.5 1.0 CB A:MET49 4.5 93.0 1.0 HE3 A:MET49 4.6 99.1 1.0 H261 A:YV7401 4.6 82.1 1.0 H281 A:YV7401 4.6 88.2 1.0 OH A:TYR54 4.7 69.1 1.0 HG3 A:MET49 4.7 118.7 1.0 CA A:MET49 4.8 91.3 1.0 C35 A:YV7401 4.8 71.6 1.0 CB A:ASP187 4.8 53.0 1.0 C36 A:YV7401 4.8 67.6 1.0

Fluorine binding site 2 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:81.9 occ:1.00 F30 B:YV7401 0.0 81.9 1.0 C24 B:YV7401 1.4 71.4 1.0 HA B:ARG188 2.4 66.2 1.0 C25 B:YV7401 2.5 67.9 1.0 C29 B:YV7401 2.5 70.8 1.0 HB2 B:MET49 2.6 101.7 1.0 H251 B:YV7401 2.7 81.5 1.0 H291 B:YV7401 2.7 85.0 1.0 H B:GLN189 2.9 75.2 1.0 HA B:MET49 2.9 107.5 1.0 HB3 B:MET49 3.0 101.7 1.0 CB B:MET49 3.1 84.8 1.0 HG3 B:PRO52 3.3 91.5 1.0 CA B:ARG188 3.4 55.2 1.0 CA B:MET49 3.4 89.6 1.0 O B:MET49 3.5 77.5 1.0 N B:GLN189 3.5 62.7 1.0 HG2 B:PRO52 3.6 91.5 1.0 HH B:TYR54 3.7 67.8 1.0 HB2 B:GLN189 3.7 71.5 1.0 HB2 B:ARG188 3.8 71.8 1.0 O B:ASP187 3.8 50.3 1.0 C28 B:YV7401 3.8 64.4 1.0 C26 B:YV7401 3.9 61.4 1.0 C B:ARG188 3.9 58.0 1.0 CG B:PRO52 3.9 76.3 1.0 OH B:TYR54 3.9 56.5 1.0 C B:MET49 4.0 85.3 1.0 CB B:ARG188 4.1 59.8 1.0 N B:ARG188 4.2 51.3 1.0 C B:ASP187 4.3 53.3 1.0 C27 B:YV7401 4.4 58.7 1.0 CB B:GLN189 4.4 59.6 1.0 HB3 B:ARG188 4.5 71.8 1.0 HB3 B:GLN189 4.5 71.5 1.0 CG B:MET49 4.5 87.0 1.0 HG B:CYS44 4.5 93.9 1.0 CA B:GLN189 4.5 57.7 1.0 H281 B:YV7401 4.6 77.2 1.0 H261 B:YV7401 4.6 73.7 1.0 HB2 B:HIS41 4.6 54.5 1.0 HG2 B:MET49 4.6 104.4 1.0 HD3 B:PRO52 4.7 100.7 1.0 N B:MET49 4.8 92.6 1.0 HB3 B:PRO52 4.8 93.1 1.0 HB3 B:HIS41 4.9 54.5 1.0 CD B:PRO52 4.9 83.9 1.0 H B:ARG188 4.9 61.6 1.0 HA B:GLN189 4.9 69.3 1.0 CB B:PRO52 4.9 77.6 1.0

G.J.Lockbaum, C.A.Schiffer. Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 To Be Published.