Chlorine in PDB 7gre: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1, PDB code: 7gre was solved by C.-Y.Huang, A.Metz, M.Sharpe, A.M.Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.82 / 1.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.79, 99.93, 104.2, 90, 90, 90
R / Rfree (%) 20.6 / 24.9

Other elements in 7gre:

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1 also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1 (pdb code 7gre). 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 Sars-Cov-2 Main Protease in Complex with Cpd-1, PDB code: 7gre:

Chlorine binding site 1 out of 1 in 7gre

Go back to Chlorine Binding Sites List in 7gre
Chlorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-1


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 Sars-Cov-2 Main Protease in Complex with Cpd-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:14.4
occ:1.00
 N B:THR224 3.4 16.4 1.0
O B:THR224 3.6 26.0 1.0
CA B:PHE223 3.8 15.6 1.0
CD1 B:PHE223 4.0 17.8 1.0
CB B:PHE223 4.0 15.4 1.0
O B:HOH519 4.0 27.9 1.0
C B:PHE223 4.1 18.4 1.0
CG2 B:THR224 4.2 29.6 1.0
C B:THR224 4.3 23.4 1.0
CA B:THR224 4.3 22.1 1.0
CG B:PHE223 4.5 18.3 1.0
CB B:THR224 4.8 29.5 1.0
O B:ARG222 4.9 18.5 1.0

Reference:

C.Y.Huang, A.Metz, R.Lange, N.Artico, C.Potot, J.Hazemann, M.Muller, M.Dos Santos, A.Chambovey, D.Ritz, D.Eris, S.Meyer, G.Bourquin, M.Sharpe, A.Mac Sweeney. Fragment-Based Screening Targeting An Open Form of the Sars-Cov-2 Main Protease Binding Pocket. Acta Crystallogr D Struct V. 80 123 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 38289714
DOI: 10.1107/S2059798324000329
Page generated: Mon Jul 29 22:10:54 2024

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