Fluorine in PDB 7mb1: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143, PDB code: 7mb1 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)	29.52 / 1.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.874, 104.874, 52.462, 90, 104.12, 90
R / Rfree (%)	18.8 / 21.4

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 (pdb code 7mb1). 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 SM143, PDB code: 7mb1:
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 SM143


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 SM143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.6 occ:1.00 F39 A:YVJ401 0.0 25.6 1.0 C33 A:YVJ401 1.3 21.1 1.0 HB2 A:GLN192 2.3 21.9 1.0 C38 A:YVJ401 2.5 18.4 1.0 C34 A:YVJ401 2.5 19.2 1.0 H381 A:YVJ401 2.7 22.1 1.0 H341 A:YVJ401 2.7 23.1 1.0 HE3 A:MET165 2.8 31.1 1.0 HD23 A:LEU167 3.0 24.3 1.0 HD22 A:LEU167 3.1 24.3 1.0 HE21 A:GLN192 3.1 21.6 1.0 NE2 A:GLN192 3.2 17.9 1.0 CB A:GLN192 3.2 18.2 1.0 HD21 A:LEU167 3.3 24.3 1.0 CD2 A:LEU167 3.3 20.2 1.0 CD A:GLN192 3.3 16.1 1.0 HG3 A:GLN192 3.3 22.3 1.0 H A:GLN192 3.4 19.4 1.0 CG A:GLN192 3.5 18.6 1.0 HE22 A:GLN192 3.5 21.6 1.0 HE2 A:MET165 3.6 31.1 1.0 CE A:MET165 3.6 25.9 1.0 HB3 A:GLN192 3.8 21.9 1.0 O A:THR190 3.8 17.3 1.0 C37 A:YVJ401 3.8 17.8 1.0 C35 A:YVJ401 3.8 17.4 1.0 N A:GLN192 4.0 16.1 1.0 OE1 A:GLN192 4.0 17.0 1.0 CA A:GLN192 4.1 17.5 1.0 O A:HOH660 4.2 21.7 1.0 HE1 A:MET165 4.3 31.1 1.0 O A:GLN192 4.3 22.6 1.0 C36 A:YVJ401 4.4 15.9 1.0 HA A:LEU167 4.4 19.6 1.0 HG2 A:GLN192 4.4 22.3 1.0 HD1 A:PHE185 4.5 21.8 1.0 SD A:MET165 4.5 27.0 1.0 H371 A:YVJ401 4.6 21.4 1.0 H351 A:YVJ401 4.6 20.9 1.0 C A:GLN192 4.6 20.5 1.0 HG3 A:MET165 4.6 21.0 1.0 HD3 A:PRO168 4.7 21.6 1.0 CG A:LEU167 4.8 18.0 1.0 HA A:ALA191 4.8 21.1 1.0 HA A:GLN192 4.9 21.1 1.0 HB2 A:MET165 4.9 20.1 1.0 C A:ALA191 5.0 20.2 1.0

Fluorine binding site 2 out of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143


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 SM143 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:31.0 occ:1.00 F39 B:YVJ401 0.0 31.0 1.0 C33 B:YVJ401 1.3 20.2 1.0 C34 B:YVJ401 2.5 19.8 1.0 C38 B:YVJ401 2.5 22.8 1.0 HB2 B:GLN192 2.6 31.1 1.0 H341 B:YVJ401 2.7 23.8 1.0 H381 B:YVJ401 2.7 27.4 1.0 HE21 B:GLN192 2.8 28.3 1.0 HD23 B:LEU167 2.9 35.3 1.0 NE2 B:GLN192 3.0 23.6 1.0 HE3 B:MET165 3.0 27.3 1.0 HD22 B:LEU167 3.1 35.3 1.0 HD21 B:LEU167 3.2 35.3 1.0 CD2 B:LEU167 3.2 29.4 1.0 HG3 B:GLN192 3.3 32.5 1.0 HE22 B:GLN192 3.4 28.3 1.0 CD B:GLN192 3.4 23.8 1.0 CB B:GLN192 3.4 25.9 1.0 CG B:GLN192 3.5 27.0 1.0 CE B:MET165 3.8 22.7 1.0 O B:THR190 3.8 32.4 1.0 HE1 B:MET165 3.9 27.3 1.0 C37 B:YVJ401 3.9 23.1 1.0 C35 B:YVJ401 3.9 19.6 1.0 HB3 B:GLN192 4.0 31.1 1.0 H B:GLN192 4.0 34.9 1.0 OE1 B:GLN192 4.2 20.4 1.0 HG3 B:MET165 4.3 19.7 1.0 SD B:MET165 4.3 24.1 1.0 HA B:LEU167 4.4 26.4 1.0 C36 B:YVJ401 4.4 19.2 1.0 O B:ARG188 4.4 23.3 1.0 H B:THR190 4.4 33.4 1.0 N B:GLN192 4.5 29.1 1.0 CA B:GLN192 4.5 26.7 1.0 HG2 B:GLN192 4.5 32.5 1.0 O B:HOH615 4.5 36.1 1.0 HD1 B:PHE185 4.6 30.0 1.0 HE2 B:MET165 4.6 27.3 1.0 H351 B:YVJ401 4.6 23.6 1.0 H371 B:YVJ401 4.6 27.8 1.0 O B:GLN192 4.7 34.0 1.0 CG B:LEU167 4.7 24.6 1.0 CG B:MET165 4.8 16.4 1.0 HD3 B:PRO168 4.8 33.6 1.0 HB2 B:MET165 4.8 23.4 1.0 HA B:GLN189 4.8 30.5 1.0 HB3 B:PHE185 5.0 24.3 1.0 O B:VAL186 5.0 17.0 1.0 C B:GLN192 5.0 29.1 1.0 HD2 B:PRO168 5.0 33.6 1.0

G.J.Lockbaum, C.A.Schiffer. Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143 To Be Published.