Fluorine in PDB 7uug: Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A

All present enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A, PDB code: 7uug was solved by M.Westberg, D.Fernandez, M.Z.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.94 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.613, 45.462, 104.749, 90, 90, 90
R / Rfree (%)	18.2 / 24

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A (pdb code 7uug). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A, PDB code: 7uug:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A


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 S144A (Mpro S144A) in Complex with ML1006A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:87.3 occ:1.00 F1 A:M0C401 0.0 87.3 1.0 C16 A:M0C401 1.3 80.0 1.0 F3 A:M0C401 2.1 86.4 1.0 F2 A:M0C401 2.2 96.8 1.0 C15 A:M0C401 2.4 68.9 1.0 O2 A:M0C401 2.7 64.0 1.0 O A:THR190 2.9 68.1 1.0 NE2 A:GLN192 3.4 47.7 1.0 N2 A:M0C401 3.4 52.5 1.0 CB A:GLN192 3.6 53.1 1.0 CG A:GLN192 3.7 50.0 1.0 CD A:GLN192 3.7 49.5 1.0 CD2 A:LEU167 4.0 51.5 1.0 N A:GLN192 4.0 56.4 1.0 C A:THR190 4.2 64.5 1.0 CA A:GLN192 4.3 53.0 1.0 O A:GLN192 4.3 62.8 1.0 O A:ARG188 4.4 51.4 1.0 N A:THR190 4.5 57.0 1.0 OE1 A:GLN192 4.6 44.4 1.0 O A:GLU166 4.6 45.9 1.0 SD A:MET165 4.6 61.3 1.0 C10 A:M0C401 4.7 52.7 1.0 C A:GLN192 4.7 55.3 1.0 C A:ALA191 4.8 63.1 1.0

Fluorine binding site 2 out of 3 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A


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 S144A (Mpro S144A) in Complex with ML1006A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:96.8 occ:1.00 F2 A:M0C401 0.0 96.8 1.0 C16 A:M0C401 1.3 80.0 1.0 F3 A:M0C401 2.1 86.4 1.0 F1 A:M0C401 2.2 87.3 1.0 C15 A:M0C401 2.4 68.9 1.0 O2 A:M0C401 3.0 64.0 1.0 N2 A:M0C401 3.2 52.5 1.0 O A:THR190 3.6 68.1 1.0 CD A:PRO168 3.9 60.6 1.0 O A:GLU166 3.9 45.9 1.0 O A:GLN192 4.0 62.8 1.0 N A:GLN192 4.3 56.4 1.0 CA A:LEU167 4.4 49.7 1.0 CG A:PRO168 4.4 60.2 1.0 C10 A:M0C401 4.5 52.7 1.0 C12 A:M0C401 4.5 55.6 1.0 CD2 A:LEU167 4.6 51.5 1.0 N A:PRO168 4.6 61.1 1.0 C A:THR190 4.6 64.5 1.0 CB A:GLN192 4.8 53.1 1.0 C A:LEU167 4.9 56.8 1.0 C A:GLN192 4.9 55.3 1.0 C A:GLU166 4.9 43.3 1.0 CA A:GLN192 4.9 53.0 1.0

Fluorine binding site 3 out of 3 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:86.4 occ:1.00 F3 A:M0C401 0.0 86.4 1.0 C16 A:M0C401 1.3 80.0 1.0 F1 A:M0C401 2.1 87.3 1.0 F2 A:M0C401 2.1 96.8 1.0 C15 A:M0C401 2.4 68.9 1.0 O A:GLU166 2.6 45.9 1.0 N2 A:M0C401 2.6 52.5 1.0 CD2 A:LEU167 3.1 51.5 1.0 CA A:LEU167 3.3 49.7 1.0 C A:GLU166 3.4 43.3 1.0 O2 A:M0C401 3.5 64.0 1.0 N A:LEU167 3.7 44.4 1.0 CG A:LEU167 3.9 53.9 1.0 CB A:LEU167 4.0 52.0 1.0 C10 A:M0C401 4.1 52.7 1.0 CD A:PRO168 4.3 60.6 1.0 C A:LEU167 4.4 56.8 1.0 SD A:MET165 4.5 61.3 1.0 N A:GLU166 4.6 42.0 1.0 CA A:GLU166 4.6 41.0 1.0 O A:GLN192 4.7 62.8 1.0 N A:PRO168 4.7 61.1 1.0 C9 A:M0C401 4.7 49.1 1.0 O3 A:M0C401 4.8 45.7 1.0 CB A:GLN192 4.9 53.1 1.0 C13 A:M0C401 4.9 50.4 1.0 CB A:MET165 4.9 47.1 1.0 O A:THR190 4.9 68.1 1.0 C11 A:M0C401 4.9 48.6 1.0

M.Westberg, Y.Su, X.Zou, A.Rustagi, A.Beck, L.Ning, D.Fernandez, C.Blish, M.Z.Lin. Rational Design of A New Class of Protease Inhibitors For the Potential Treatment of Coronavirus Diseases To Be Published.