Chlorine in PDB 8r26: Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5

All present enzymatic activity of Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5:
3.4.22.69;

The structure of Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5, PDB code: 8r26 was solved by M.Ibrahim, X.Sun, R.Hilgenfeld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.90 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	45.488, 71.464, 85.795, 85.61, 80.43, 78.65
R / Rfree (%)	19.2 / 24.5

The binding sites of Chlorine atom in the Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5 (pdb code 8r26). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5, PDB code: 8r26:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5


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 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:33.3 occ:1.00 O A:HOH585 3.1 25.4 1.0 CZ A:ARG76 3.8 30.4 1.0 NH1 A:ARG76 3.9 20.5 1.0 NH2 A:ARG76 3.9 33.4 1.0 CG A:ARG76 4.1 26.6 1.0 NE A:ARG76 4.2 36.7 1.0 CB A:ARG76 4.2 30.1 1.0 CA A:ARG76 4.3 26.7 1.0 O A:LEU75 4.3 28.9 1.0 CD A:ARG76 4.7 35.0 1.0 C A:LEU75 4.9 26.4 1.0 N A:ARG76 5.0 23.8 1.0 O A:HOH534 5.0 25.8 1.0

Chlorine binding site 2 out of 3 in the Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:36.0 occ:0.81 NH1 D:ARG76 3.7 37.1 1.0 CZ D:ARG76 3.7 39.7 1.0 NH2 D:ARG76 3.9 36.4 1.0 NE D:ARG76 4.2 47.6 1.0 CG D:ARG76 4.3 38.0 1.0 CB D:ARG76 4.4 39.2 1.0 CG D:GLN74 4.6 45.6 1.0 CA D:ARG76 4.6 33.0 1.0 O D:LEU75 4.7 37.6 1.0 CD D:ARG76 4.8 45.5 1.0

Chlorine binding site 3 out of 3 in the Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:36.0 occ:1.00 O C:HOH557 3.5 21.8 1.0 NH2 C:ARG76 3.7 33.5 1.0 CZ C:ARG76 3.8 28.5 1.0 O C:LEU75 4.1 27.1 1.0 CB C:ARG76 4.1 26.5 1.0 CA C:ARG76 4.2 29.6 1.0 NH1 C:ARG76 4.2 23.9 1.0 NE C:ARG76 4.2 26.4 1.0 CG C:ARG76 4.3 21.9 1.0 CG C:GLN74 4.4 37.2 1.0 C C:LEU75 4.5 27.0 1.0 N C:ARG76 4.6 27.2 1.0 CD C:ARG76 4.9 30.3 1.0

M.Ibrahim, R.Hilgenfeld, X.Sun. Sars-Cov-2 Mpro (Omicron,P132H) in Complex with Alpha-Ketoamide 13B-K at pH 8.5 To Be Published.