Fluorine in PDB 7tzj: Sars Cov-2 Plpro in Complex with Inhibitor 3K

All present enzymatic activity of Sars Cov-2 Plpro in Complex with Inhibitor 3K:
3.4.19.12;

The structure of Sars Cov-2 Plpro in Complex with Inhibitor 3K, PDB code: 7tzj was solved by D.J.Calleja, T.Klemm, B.C.Lechtenberg, N.W.Kuchel, G.Lessene, D.Komander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.49 / 2.66
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.951, 90.632, 99.766, 90, 90, 90
R / Rfree (%)	20.1 / 25.7

The structure of Sars Cov-2 Plpro in Complex with Inhibitor 3K also contains other interesting chemical elements:

Zinc

(Zn)

9 atoms

The binding sites of Fluorine atom in the Sars Cov-2 Plpro in Complex with Inhibitor 3K (pdb code 7tzj). 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 Plpro in Complex with Inhibitor 3K, PDB code: 7tzj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sars Cov-2 Plpro in Complex with Inhibitor 3K


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 Plpro in Complex with Inhibitor 3K within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:73.0 occ:1.00 F29 A:S88401 0.0 73.0 1.0 C27 A:S88401 1.4 77.1 1.0 C26 A:S88401 2.3 76.8 1.0 C28 A:S88401 2.3 87.4 1.0 H4 A:S88401 2.6 104.9 1.0 H1 A:S88401 2.6 92.1 1.0 CE1 A:TYR268 3.2 65.3 1.0 CD1 A:TYR268 3.3 68.2 1.0 C25 A:S88401 3.6 77.0 1.0 C23 A:S88401 3.6 83.2 1.0 C24 A:S88401 4.1 80.1 1.0 CG A:GLN269 4.4 80.6 1.0 H2 A:S88401 4.5 92.5 1.0 CZ A:TYR268 4.5 73.7 1.0 CG A:TYR268 4.7 65.2 1.0 O A:TYR268 4.7 77.1 1.0 H7 A:S88401 4.8 84.8 1.0 C22 A:S88401 4.9 70.1 1.0 CA A:GLN269 4.9 76.4 1.0 NE2 A:GLN269 5.0 93.5 1.0

Fluorine binding site 2 out of 2 in the Sars Cov-2 Plpro in Complex with Inhibitor 3K


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 Plpro in Complex with Inhibitor 3K within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:72.0 occ:1.00 F29 B:S88401 0.0 72.0 1.0 C27 B:S88401 1.4 63.2 1.0 C28 B:S88401 2.3 70.1 1.0 C26 B:S88401 2.3 66.4 1.0 H4 B:S88401 2.6 84.2 1.0 H1 B:S88401 2.6 79.7 1.0 C25 B:S88401 3.6 71.7 1.0 C23 B:S88401 3.6 70.7 1.0 CD1 B:TYR268 3.7 73.0 1.0 CG B:GLN269 3.9 66.5 1.0 CE1 B:TYR268 3.9 69.6 1.0 C24 B:S88401 4.1 72.2 1.0 NE2 B:GLN269 4.3 82.2 1.0 H2 B:S88401 4.5 86.0 1.0 CD B:GLN269 4.5 73.6 1.0 CA B:GLN269 4.5 57.5 1.0 CB B:GLN269 4.7 64.8 1.0 O B:TYR268 4.8 70.2 1.0 C22 B:S88401 4.9 65.7 1.0 CG B:TYR268 5.0 70.6 1.0 N B:GLN269 5.0 60.5 1.0

D.J.Calleja, N.Kuchel, B.G.C.Lu, R.W.Birkinshaw, T.Klemm, M.Doerflinger, J.P.Cooney, L.Mackiewicz, A.E.Au, Y.Q.Yap, T.R.Blackmore, K.Katneni, E.Crighton, J.Newman, K.E.Jarman, M.J.Call, B.C.Lechtenberg, P.E.Czabotar, M.Pellegrini, S.A.Charman, K.N.Lowes, J.P.Mitchell, U.Nachbur, G.Lessene, D.Komander. Insights Into Drug Repurposing, As Well As Specificity and Compound Properties of Piperidine-Based Sars-Cov-2 Plpro Inhibitors. Front Chem V. 10 61209 2022.
ISSN: ESSN 2296-2646
PubMed: 35494659
DOI: 10.3389/FCHEM.2022.861209