Fluorine in PDB 7te0: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332

All present enzymatic activity of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332:
3.4.22.69;

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332, PDB code: 7te0 was solved by K.S.Yang, W.R.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.51 / 2.00
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.637, 81.351, 89.746, 90, 96.64, 90
R / Rfree (%)	19.9 / 24.8

The binding sites of Fluorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332 (pdb code 7te0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332, PDB code: 7te0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.8 occ:1.00 F1 A:4WI401 0.0 39.8 1.0 C22 A:4WI401 1.3 35.6 1.0 F3 A:4WI401 2.2 30.4 1.0 F2 A:4WI401 2.2 34.7 1.0 C21 A:4WI401 2.3 34.4 1.0 O4 A:4WI401 2.6 39.3 1.0 NE2 A:GLN192 3.1 26.0 1.0 O A:HOH576 3.3 32.9 1.0 O A:THR190 3.4 39.2 1.0 N4 A:4WI401 3.5 30.3 1.0 CG A:GLN192 3.7 32.2 1.0 CD A:GLN192 3.8 26.1 1.0 O A:ARG188 3.8 36.2 1.0 CE A:MET165 4.1 23.5 1.0 N A:THR190 4.2 47.7 1.0 CB A:GLN192 4.2 28.5 1.0 C A:THR190 4.4 39.3 1.0 N A:GLN192 4.4 33.6 1.0 CA A:GLN189 4.5 57.6 1.0 CD2 A:LEU167 4.5 22.9 1.0 O A:GLU166 4.7 20.6 1.0 C14 A:4WI401 4.7 30.9 1.0 C A:GLN189 4.8 57.8 1.0 O A:GLN192 4.8 29.3 1.0 CA A:GLN192 4.9 30.9 1.0 OE1 A:GLN192 4.9 21.4 1.0 C A:ARG188 4.9 43.8 1.0 O A:HOH594 4.9 26.6 1.0 CA A:THR190 4.9 42.0 1.0

Fluorine binding site 2 out of 3 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.7 occ:1.00 F2 A:4WI401 0.0 34.7 1.0 C22 A:4WI401 1.3 35.6 1.0 F3 A:4WI401 2.1 30.4 1.0 F1 A:4WI401 2.2 39.8 1.0 C21 A:4WI401 2.4 34.4 1.0 O A:HOH594 2.7 26.6 1.0 N4 A:4WI401 2.9 30.3 1.0 O A:HOH576 3.0 32.9 1.0 O A:GLU166 3.2 20.6 1.0 O4 A:4WI401 3.3 39.3 1.0 CA A:LEU167 3.8 20.0 1.0 CD A:PRO168 3.8 24.0 1.0 CD2 A:LEU167 4.1 22.9 1.0 C A:GLU166 4.2 20.6 1.0 N A:PRO168 4.2 24.2 1.0 C14 A:4WI401 4.2 30.9 1.0 CG A:PRO168 4.3 28.3 1.0 C A:LEU167 4.3 21.8 1.0 O A:GLN192 4.3 29.3 1.0 O A:THR190 4.4 39.2 1.0 N A:LEU167 4.4 19.3 1.0 C23 A:4WI401 4.5 33.0 1.0 CB A:LEU167 4.8 21.7 1.0 C15 A:4WI401 4.9 32.1 1.0 CG A:LEU167 4.9 20.9 1.0 CE A:MET165 5.0 23.5 1.0

Fluorine binding site 3 out of 3 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor Pf-07321332 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.4 occ:1.00 F3 A:4WI401 0.0 30.4 1.0 C22 A:4WI401 1.3 35.6 1.0 F2 A:4WI401 2.1 34.7 1.0 F1 A:4WI401 2.2 39.8 1.0 C21 A:4WI401 2.3 34.4 1.0 N4 A:4WI401 2.7 30.3 1.0 O A:GLU166 2.9 20.6 1.0 CE A:MET165 3.1 23.5 1.0 O4 A:4WI401 3.2 39.3 1.0 CD2 A:LEU167 3.5 22.9 1.0 C A:GLU166 3.6 20.6 1.0 CB A:MET165 4.0 17.6 1.0 SD A:MET165 4.0 27.0 1.0 CA A:LEU167 4.0 20.0 1.0 NE2 A:GLN192 4.0 26.0 1.0 C14 A:4WI401 4.1 30.9 1.0 N A:LEU167 4.1 19.3 1.0 O A:HOH594 4.2 26.6 1.0 CG A:MET165 4.2 16.5 1.0 CG A:LEU167 4.3 20.9 1.0 C13 A:4WI401 4.4 27.9 1.0 O3 A:4WI401 4.4 23.7 1.0 N A:GLU166 4.4 16.8 1.0 O A:HOH576 4.6 32.9 1.0 CD A:GLN192 4.7 26.1 1.0 CA A:GLU166 4.7 18.2 1.0 CB A:LEU167 4.7 21.7 1.0 C A:MET165 4.9 14.9 1.0 CG A:GLN192 5.0 32.2 1.0

K.S.Yang, S.Z.Leeuwon, S.Xu, W.R.Liu. Evolutionary and Structural Insights About Potential Sars-Cov-2 Evasion of Nirmatrelvir. J.Med.Chem. V. 65 8686 2022.
ISSN: ISSN 0022-2623
PubMed: 35731933
DOI: 10.1021/ACS.JMEDCHEM.2C00404