Fluorine in PDB 8e69: Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e69 was solved by S.Lovell, L.Liu, K.P.Battaile, M.J.Miller, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.22 / 2.26
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46.213, 53.766, 113.892, 90, 101.49, 90
R / Rfree (%) 19.7 / 26.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor (pdb code 8e69). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e69:

Fluorine binding site 1 out of 1 in 8e69

Go back to Fluorine Binding Sites List in 8e69
Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor


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 3CL Protease in Complex with A M- Fluorodimethyl Oxybenzene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:50.2
occ:1.00
 F33 A:WIO401 0.0 50.2 1.0
C32 A:WIO401 1.4 52.4 1.0
C31 A:WIO401 2.3 51.4 1.0
C34 A:WIO401 2.4 48.1 1.0
N A:GLN192 3.0 40.0 1.0
O A:THR190 3.1 45.7 1.0
CD A:PRO168 3.3 44.9 1.0
CB A:GLN192 3.5 33.6 1.0
CD2 A:LEU167 3.5 33.4 1.0
C30 A:WIO401 3.6 50.6 1.0
O A:GLN192 3.7 44.6 1.0
C28 A:WIO401 3.7 49.5 1.0
CA A:GLN192 3.7 33.5 1.0
C A:ALA191 3.8 48.3 1.0
CG A:PRO168 3.8 46.8 1.0
CA A:ALA191 3.8 46.3 1.0
CA A:LEU167 4.0 39.5 1.0
CG A:GLN192 4.1 35.5 1.0
C A:THR190 4.1 47.7 1.0
C29 A:WIO401 4.1 48.3 1.0
C A:GLN192 4.2 41.8 1.0
N A:PRO168 4.2 43.9 1.0
O A:GLU166 4.3 36.0 1.0
CB A:LEU167 4.4 39.4 1.0
N A:ALA191 4.4 51.0 1.0
NE2 A:GLN192 4.5 39.6 1.0
CG A:LEU167 4.6 34.5 1.0
CD A:GLN192 4.6 36.1 1.0
C A:LEU167 4.6 41.4 1.0
CE A:MET165 4.7 49.6 1.0
O A:ALA191 4.8 48.4 1.0
O27 A:WIO401 4.9 53.5 1.0
N A:LEU167 5.0 36.5 1.0

Reference:

S.Lovell, W.C.Groutas. Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M-Fluorodimethyl Oxybenzene Inhibitor To Be Published.
Page generated: Wed Apr 5 02:18:48 2023

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