Chlorine in PDB 7uup: Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)

Enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)

All present enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332):
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332), PDB code: 7uup 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) 35.08 / 2.00
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 45.451, 63.962, 105.16, 90, 90, 90
R / Rfree (%) 19.1 / 23.7

Other elements in 7uup:

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332) 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 Nirmatrelvir (Pf-07321332) (pdb code 7uup). 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 Nirmatrelvir (Pf-07321332), PDB code: 7uup:

Chlorine binding site 1 out of 1 in 7uup

Go back to Chlorine Binding Sites List in 7uup
Chlorine binding site 1 out of 1 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)


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 Nirmatrelvir (Pf-07321332) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:53.0
occ:0.50
 N A:ALA285 3.7 32.9 1.0
OG A:SER284 3.9 39.3 0.5
N A:LEU286 4.1 32.3 1.0
CA A:SER284 4.2 35.4 0.5
CA A:SER284 4.3 32.5 0.5
CG A:LEU286 4.3 38.7 1.0
CB A:ALA285 4.4 33.7 1.0
CA A:ALA285 4.5 32.5 1.0
C A:SER284 4.5 33.9 0.5
C A:SER284 4.5 32.2 0.5
CB A:SER284 4.5 37.2 0.5
CD1 A:LEU286 4.6 36.5 1.0
CB A:SER284 4.6 32.1 0.5
C A:ALA285 4.7 33.7 1.0
CB A:LEU286 4.7 34.8 1.0
OG A:SER284 4.8 30.1 0.5

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 05:11:37 2024

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