Chlorine in PDB 7uug: Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A

Enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A

All present enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A:
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A, PDB code: 7uug was solved by M.Westberg, D.Fernandez, M.Z.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.94 / 2.00
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 63.613, 45.462, 104.749, 90, 90, 90
R / Rfree (%) 18.2 / 24

Other elements in 7uug:

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A (pdb code 7uug). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A, PDB code: 7uug:

Chlorine binding site 1 out of 1 in 7uug

Go back to Chlorine Binding Sites List in 7uug
Chlorine binding site 1 out of 1 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with ML1006A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:60.4
occ:0.50
 N A:ALA285 3.5 43.8 1.0
OG A:SER284 3.8 66.7 1.0
N A:LEU286 4.1 44.4 1.0
CB A:ALA285 4.3 44.3 1.0
CA A:ALA285 4.3 42.3 1.0
CG A:LEU286 4.3 54.7 1.0
CA A:SER284 4.3 45.6 1.0
C A:SER284 4.4 43.5 1.0
CB A:SER284 4.5 45.9 1.0
C A:ALA285 4.5 42.4 1.0
CB A:LEU286 4.6 44.8 1.0
CD1 A:LEU286 4.6 50.1 1.0

Reference:

M.Westberg, Y.Su, X.Zou, A.Rustagi, A.Beck, L.Ning, D.Fernandez, C.Blish, M.Z.Lin. Rational Design of A New Class of Protease Inhibitors For the Potential Treatment of Coronavirus Diseases To Be Published.
Page generated: Tue Jul 30 05:08:32 2024

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