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Chlorine in PDB 8p57: Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77.

Enzymatic activity of Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77.

All present enzymatic activity of Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77.:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77., PDB code: 8p57 was solved by E.Costanzi, N.Demitri, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.50 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.66, 100.829, 104.647, 90, 90, 90
R / Rfree (%) 16.8 / 18.3

Other elements in 8p57:

The structure of Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77. also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77. (pdb code 8p57). 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 Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77., PDB code: 8p57:

Chlorine binding site 1 out of 1 in 8p57

Go back to Chlorine Binding Sites List in 8p57
Chlorine binding site 1 out of 1 in the Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Main Protease (3CLPRO/Mpro) of Sars-Cov-2 Obtained in Presence of 75 Micromolar X77. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:18.7
occ:1.00
 H A:GLN107 2.4 20.3 1.0
HE21 A:GLN110 2.5 22.6 1.0
HA A:ILE106 3.0 19.4 1.0
O A:HOH781 3.1 32.0 1.0
HB2 A:GLN110 3.2 16.5 1.0
HG2 A:GLN110 3.3 17.3 1.0
HB A:ILE106 3.3 17.2 1.0
N A:GLN107 3.3 16.9 1.0
NE2 A:GLN110 3.3 18.8 1.0
HB2 A:GLN107 3.5 24.9 1.0
HG22 A:ILE106 3.5 22.6 1.0
HG2 A:GLN107 3.5 26.3 1.0
CA A:ILE106 3.7 16.2 1.0
HE22 A:GLN110 3.8 22.6 1.0
CG A:GLN110 3.9 14.4 1.0
CB A:ILE106 3.9 14.3 1.0
CB A:GLN110 3.9 13.8 1.0
C A:ILE106 4.0 18.8 1.0
CD A:GLN110 4.1 16.9 1.0
CB A:GLN107 4.1 20.7 1.0
CG2 A:ILE106 4.2 18.9 1.0
HB3 A:GLN110 4.2 16.5 1.0
CA A:GLN107 4.2 18.6 1.0
CG A:GLN107 4.2 21.9 1.0
O A:HOH531 4.3 33.3 1.0
O A:GLN107 4.5 16.6 1.0
HG3 A:GLN107 4.6 26.3 1.0
HG21 A:ILE106 4.7 22.6 1.0
HG3 A:GLN110 4.8 17.3 1.0
O A:ARG105 4.8 22.2 1.0
HG23 A:ILE106 4.9 22.6 1.0
C A:GLN107 4.9 18.0 1.0
HB3 A:GLN107 5.0 24.9 1.0
N A:ILE106 5.0 17.7 1.0

Reference:

S.Albani, E.Costanzi, G.L.Hoang, M.Kuzikov, M.Frings, N.Ansari, N.Demitri, T.T.Nguyen, V.Rizzi, J.B.Schulz, C.Bolm, A.Zaliani, P.Carloni, P.Storici, G.Rossetti. Unexpected Single-Ligand Occupancy and Negative Cooperativity in the Sars-Cov-2 Main Protease. J.Chem.Inf.Model. V. 64 892 2024.
ISSN: ESSN 1549-960X
PubMed: 38051605
DOI: 10.1021/ACS.JCIM.3C01497
Page generated: Tue Jul 30 11:26:00 2024

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