Fluorine in PDB 7mb2: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144, PDB code: 7mb2 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)	46.20 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.62, 104.5, 52.51, 90, 104.05, 90
R / Rfree (%)	16.7 / 21

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 (pdb code 7mb2). 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 SM144, PDB code: 7mb2:
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 SM144


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 SM144 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:35.8 occ:1.00 F39 A:YVM401 0.0 35.8 1.0 C33 A:YVM401 1.3 28.5 1.0 C34 A:YVM401 2.5 29.1 1.0 C38 A:YVM401 2.5 32.6 1.0 HB2 A:GLN192 2.5 40.5 1.0 H341 A:YVM401 2.7 35.0 1.0 HD23 A:LEU167 2.7 45.6 1.0 H381 A:YVM401 2.7 39.3 1.0 HE21 A:GLN192 2.8 35.3 1.0 HE3 A:MET165 2.9 37.8 1.0 HD22 A:LEU167 3.0 45.6 1.0 NE2 A:GLN192 3.1 29.3 1.0 CD2 A:LEU167 3.1 37.9 1.0 HD21 A:LEU167 3.2 45.6 1.0 HE22 A:GLN192 3.4 35.3 1.0 CB A:GLN192 3.4 33.6 1.0 HG3 A:GLN192 3.5 39.0 1.0 CD A:GLN192 3.5 31.0 1.0 CG A:GLN192 3.7 32.4 1.0 CE A:MET165 3.7 31.4 1.0 H A:GLN192 3.8 43.1 1.0 O A:THR190 3.8 38.0 1.0 HE1 A:MET165 3.8 37.8 1.0 C35 A:YVM401 3.9 30.0 1.0 C37 A:YVM401 3.9 28.2 1.0 O A:HOH511 3.9 41.3 1.0 HB3 A:GLN192 4.0 40.5 1.0 HA A:LEU167 4.1 38.3 1.0 N A:GLN192 4.3 35.8 1.0 HG3 A:MET165 4.3 34.7 1.0 OE1 A:GLN192 4.3 25.0 1.0 CA A:GLN192 4.3 37.5 1.0 C36 A:YVM401 4.4 23.6 1.0 SD A:MET165 4.4 33.5 1.0 HE2 A:MET165 4.4 37.8 1.0 HD3 A:PRO168 4.5 49.3 1.0 O A:GLN192 4.5 38.5 1.0 H A:THR190 4.6 44.0 1.0 CG A:LEU167 4.6 35.1 1.0 H351 A:YVM401 4.6 36.1 1.0 H371 A:YVM401 4.6 34.0 1.0 HG2 A:GLN192 4.6 39.0 1.0 O A:ARG188 4.7 24.7 1.0 C A:GLN192 4.8 37.8 1.0 HD1 A:PHE185 4.8 32.6 1.0 CG A:MET165 4.9 28.8 1.0 HG A:LEU167 4.9 42.3 1.0 HB2 A:MET165 5.0 29.4 1.0 HA A:GLN189 5.0 44.5 1.0 CA A:LEU167 5.0 31.8 1.0

Fluorine binding site 2 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144


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 SM144 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:38.5 occ:1.00 F39 B:YVM401 0.0 38.5 1.0 C33 B:YVM401 1.4 25.2 1.0 HB2 B:GLN192 2.5 36.1 1.0 C38 B:YVM401 2.5 29.4 1.0 C34 B:YVM401 2.5 31.1 1.0 H381 B:YVM401 2.7 35.4 1.0 H341 B:YVM401 2.7 37.4 1.0 HD23 B:LEU167 2.8 36.0 1.0 HE3 B:MET165 2.9 41.4 1.0 HE21 B:GLN192 3.0 31.8 1.0 NE2 B:GLN192 3.1 26.4 1.0 HD21 B:LEU167 3.1 36.0 1.0 CD B:GLN192 3.2 24.6 1.0 HG3 B:GLN192 3.2 35.3 1.0 CD2 B:LEU167 3.2 29.9 1.0 HD22 B:LEU167 3.2 36.0 1.0 CB B:GLN192 3.3 30.0 1.0 CG B:GLN192 3.4 29.3 1.0 HE22 B:GLN192 3.4 31.8 1.0 H B:GLN192 3.5 26.7 1.0 CE B:MET165 3.6 34.4 1.0 HE1 B:MET165 3.7 41.4 1.0 O B:THR190 3.7 24.7 1.0 OE1 B:GLN192 3.7 30.6 1.0 C35 B:YVM401 3.9 25.2 1.0 C37 B:YVM401 3.9 29.3 1.0 HB3 B:GLN192 3.9 36.1 1.0 N B:GLN192 4.0 22.2 1.0 O B:HOH579 4.1 34.0 1.0 CA B:GLN192 4.1 31.1 1.0 HG3 B:MET165 4.3 35.9 1.0 HG2 B:GLN192 4.3 35.3 1.0 SD B:MET165 4.4 36.0 1.0 HA B:LEU167 4.4 31.7 1.0 O B:GLN192 4.4 33.9 1.0 C36 B:YVM401 4.4 28.6 1.0 HE2 B:MET165 4.4 41.4 1.0 HD1 B:PHE185 4.5 32.4 1.0 H351 B:YVM401 4.6 30.4 1.0 C B:GLN192 4.6 26.2 1.0 H371 B:YVM401 4.6 35.2 1.0 HD3 B:PRO168 4.7 39.3 1.0 CG B:LEU167 4.7 31.9 1.0 O B:ARG188 4.9 25.8 1.0 CG B:MET165 4.9 29.8 1.0 HA B:ALA191 4.9 34.5 1.0 HA B:GLN189 4.9 35.0 1.0 HA B:GLN192 4.9 37.5 1.0 C B:THR190 4.9 23.4 1.0 HG B:LEU167 4.9 38.4 1.0

G.J.Lockbaum, C.A.Schiffer. Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144 To Be Published.