Sars-Cov-2 Main Protease

(All numbering and residues are taken from first PDB file)

Bending Residue Dihedral Analysis

Residue
i
Residue
i+1
Distance of hinge axis to residue i in conformer 1
(A)
Distance of hinge axis to residue i in conformer 2
(A)
Change in psi (i)
(deg)
Change in phi (i+1)
(deg)
Angle of psi(i) axis to hinge axis conformer 1
(deg)
Angle of psi(i) axis to hinge axis conformer 2
(deg)
Percentage Progress
 THR-198   THR-199  6.0 6.0 -9.5 10.7 125.3 122.3 9.1
 THR-199   ILE-200  3.4 3.4 -0.4 -0.8 111.9 113.6 0.8
 ILE-200   THR-201  0.6 0.6 -7.2 15.6 73.2 74.0 46.0

Downloading Image

Graph shows rotational transition at bending residues and can be used to identify hinge bending residues.
Probably only informative for interdomain rotations greater than 20 degrees


Residue
i
Residue
i+1
Distance of hinge axis to residue i in conformer 1
(A)
Distance of hinge axis to residue i in conformer 2
(A)
Change in psi (i)
(deg)
Change in phi (i+1)
(deg)
Angle of psi(i) axis to hinge axis conformer 1
(deg)
Angle of psi(i) axis to hinge axis conformer 2
(deg)
Percentage Progress
 VAL-296   VAL-297  10.6 10.5 -4.8 3.3 54.8 51.3 67.2
 VAL-297   ARG-298  12.5 12.3 3.6 -0.2 155.4 152.9 -86.6
 ARG-298   GLN-299  11.2 10.9 -2.5 -2.1 88.8 89.3 44.2
 GLN-299   CYS-300  12.8 12.8 -7.0 4.8 106.8 110.4 94.4

Downloading Image

Graph shows rotational transition at bending residues and can be used to identify hinge bending residues.
Probably only informative for interdomain rotations greater than 20 degrees