Atomistry » Fluorine » PDB 8dxh-8e72 » 8e68
Atomistry »
  Fluorine »
    PDB 8dxh-8e72 »
      8e68 »

Fluorine in PDB 8e68: Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor

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

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- 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 P- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e68 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) 36.02 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.551, 98.655, 59.513, 90, 108.34, 90
R / Rfree (%) 18.2 / 21.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor (pdb code 8e68). 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 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e68:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8e68

Go back to Fluorine Binding Sites List in 8e68
Fluorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- 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 P- Fluorodimethyl Oxybenzene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.6
occ:0.50
F01 A:WGO401 0.0 64.6 0.5
F01 A:WGU402 0.1 64.6 0.5
C02 A:WGO401 1.4 56.6 0.5
C02 A:WGU402 1.4 56.6 0.5
C03 A:WGU402 2.4 50.8 0.5
C03 A:WGO401 2.4 50.8 0.5
C05 A:WGO401 2.4 51.0 0.5
C05 A:WGU402 2.4 51.0 0.5
O A:HOH565 2.6 32.0 1.0
O A:HOH659 2.7 44.4 1.0
C04 A:WGU402 3.6 52.7 0.5
C04 A:WGO401 3.6 52.6 0.5
C06 A:WGO401 3.6 52.2 0.5
C06 A:WGU402 3.7 52.2 0.5
N A:ALA191 3.8 34.0 1.0
CB A:ALA191 4.1 31.1 1.0
C07 A:WGO401 4.2 53.7 0.5
C07 A:WGU402 4.2 53.7 0.5
C A:THR190 4.4 31.1 1.0
CA A:THR190 4.4 28.8 1.0
CA A:ALA191 4.5 26.8 1.0
O A:GLN189 4.8 34.7 1.0

Fluorine binding site 2 out of 2 in 8e68

Go back to Fluorine Binding Sites List in 8e68
Fluorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor


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 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:64.6
occ:0.50
F01 A:WGU402 0.0 64.6 0.5
F01 A:WGO401 0.1 64.6 0.5
C02 A:WGO401 1.3 56.6 0.5
C02 A:WGU402 1.4 56.6 0.5
C05 A:WGO401 2.3 51.0 0.5
C03 A:WGU402 2.4 50.8 0.5
C05 A:WGU402 2.4 51.0 0.5
C03 A:WGO401 2.4 50.8 0.5
O A:HOH565 2.6 32.0 1.0
O A:HOH659 2.7 44.4 1.0
C06 A:WGO401 3.6 52.2 0.5
C04 A:WGU402 3.6 52.7 0.5
C04 A:WGO401 3.6 52.6 0.5
C06 A:WGU402 3.6 52.2 0.5
N A:ALA191 3.8 34.0 1.0
CB A:ALA191 4.1 31.1 1.0
C07 A:WGO401 4.1 53.7 0.5
C07 A:WGU402 4.2 53.7 0.5
C A:THR190 4.4 31.1 1.0
CA A:ALA191 4.5 26.8 1.0
CA A:THR190 4.5 28.8 1.0
O A:GLN189 4.8 34.7 1.0

Reference:

S.Lovell, W.C.Groutas. Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P-Fluorodimethyl Oxybenzene Inhibitor To Be Published.
Page generated: Wed Jul 16 03:42:45 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy