Fluorine in PDB 7d3i: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23, PDB code: 7d3i was solved by R.Zeng, Y.S.Li, J.X.Qiao, Y.F.Wang, S.Y.Yang, J.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.38 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.481, 52.456, 45.404, 90.00, 103.30, 90.00
R / Rfree (%)	16.6 / 20.9

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23 (pdb code 7d3i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23, PDB code: 7d3i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.9 occ:1.00 F29 A:GQU401 0.0 43.9 1.0 C28 A:GQU401 1.3 42.7 1.0 C27 A:GQU401 2.4 41.7 1.0 C30 A:GQU401 2.4 42.5 1.0 CA A:PRO168 3.2 35.1 1.0 N A:PRO168 3.3 34.0 1.0 CG A:PRO168 3.6 36.0 1.0 C31 A:GQU401 3.6 42.7 1.0 C26 A:GQU401 3.6 40.8 1.0 C A:LEU167 3.7 32.7 1.0 CB A:PRO168 3.7 35.9 1.0 CD A:PRO168 3.7 33.9 1.0 O A:LEU167 4.0 32.8 1.0 C33 A:GQU401 4.1 41.7 1.0 O A:HOH633 4.5 36.8 1.0 CA A:LEU167 4.5 30.9 1.0 C A:PRO168 4.5 36.4 1.0 O A:GLU166 4.6 29.0 1.0 O A:HOH705 4.6 37.8 1.0 F32 A:GQU401 4.7 43.4 1.0 C25 A:GQU401 4.8 38.6 1.0 O A:PRO168 4.9 37.5 1.0 OE1 A:GLU166 4.9 48.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.4 occ:1.00 F32 A:GQU401 0.0 43.4 1.0 C31 A:GQU401 1.3 42.7 1.0 C30 A:GQU401 2.3 42.5 1.0 C33 A:GQU401 2.4 41.7 1.0 O A:THR190 3.5 36.5 1.0 C28 A:GQU401 3.6 42.7 1.0 C26 A:GQU401 3.6 40.8 1.0 O A:HOH633 3.7 36.8 1.0 O A:HOH523 4.0 37.8 1.0 C27 A:GQU401 4.1 41.7 1.0 C A:THR190 4.2 35.9 1.0 CG A:GLN189 4.5 34.7 1.0 C A:GLN189 4.7 32.3 1.0 F29 A:GQU401 4.7 43.9 1.0 N A:THR190 4.7 33.5 1.0 O A:HOH705 4.8 37.8 1.0 O A:GLN189 4.8 31.6 1.0 N A:ALA191 4.9 35.4 1.0 C25 A:GQU401 4.9 38.6 1.0 CA A:ALA191 4.9 35.8 1.0 CA A:THR190 4.9 34.8 1.0

J.X.Qiao, R.Zeng, Y.S.Li, Y.F.Wang, J.Lei, S.Y.Yang. Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mi-23 To Be Published.