Fluorine in PDB 7z59: Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative, PDB code: 7z59 was solved by C.D.Owen, T.R.Malla, L.Brewitz, P.Lukacik, C.Strain-Damerell, H.Mikolajek, D.G.Muntean, H.Aslam, E.Salah, A.Tumber, C.J.Schofield, M.A.Walsh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.70 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.341, 53.808, 44.703, 90, 100.65, 90
R / Rfree (%)	22.2 / 25.2

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative (pdb code 7z59). 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) Covalently Modified with A Penicillin Derivative, PDB code: 7z59:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative


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) Covalently Modified with A Penicillin Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:71.8 occ:0.75 F1 A:IFO401 0.0 71.8 0.8 C21 A:IFO401 1.4 69.4 0.8 C20 A:IFO401 2.3 67.0 0.8 C22 A:IFO401 2.3 66.4 0.8 C19 A:IFO401 3.6 65.1 0.8 C23 A:IFO401 3.6 61.8 0.8 C18 A:IFO401 4.1 62.2 0.8 F2 A:IFO401 4.7 61.1 0.8

Fluorine binding site 2 out of 2 in the Sars-Cov-2 Main Protease (Mpro) Covalently Modified with A Penicillin Derivative


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) Covalently Modified with A Penicillin Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:61.1 occ:0.75 F2 A:IFO401 0.0 61.1 0.8 C23 A:IFO401 1.4 61.8 0.8 C18 A:IFO401 2.3 62.2 0.8 C22 A:IFO401 2.4 66.4 0.8 O5 A:IFO401 2.4 59.1 0.8 C17 A:IFO401 2.8 60.2 0.8 C16 A:IFO401 3.6 58.4 0.8 C21 A:IFO401 3.6 69.4 0.8 C19 A:IFO401 3.6 65.1 0.8 O4 A:IFO401 4.0 62.8 0.8 C20 A:IFO401 4.1 67.0 0.8 S1 A:IFO401 4.4 72.1 0.8 F1 A:IFO401 4.7 71.8 0.8 C1 A:IFO401 4.7 59.4 0.8 C4 A:IFO401 4.8 57.5 0.8 O A:HOH542 4.9 46.9 1.0 C2 A:IFO401 4.9 61.0 0.8

T.R.Malla, L.Brewitz, D.G.Muntean, H.Aslam, C.D.Owen, E.Salah, A.Tumber, P.Lukacik, C.Strain-Damerell, H.Mikolajek, M.A.Walsh, C.J.Schofield. Penicillin Derivatives Inhibit the Sars-Cov-2 Main Protease By Reaction with Its Nucleophilic Cysteine. J.Med.Chem. V. 65 7682 2022.
ISSN: ISSN 0022-2623
PubMed: 35549342
DOI: 10.1021/ACS.JMEDCHEM.1C02214