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Magnesium in PDB 7gs5: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28, PDB code: 7gs5 was solved by C.-Y.Huang, A.Metz, M.Sharpe, A.Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.94 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.92, 99.96, 104.43, 90, 90, 90
R / Rfree (%) 19.9 / 24.7

Other elements in 7gs5:

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28 (pdb code 7gs5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28, PDB code: 7gs5:

Magnesium binding site 1 out of 1 in 7gs5

Go back to Magnesium Binding Sites List in 7gs5
Magnesium binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-28 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg405

b:44.0
occ:1.00
 OD1 B:ASP263 2.2 48.5 1.0
OD1 B:ASN221 2.3 40.8 1.0
O B:HOH502 2.4 37.7 1.0
O B:PHE223 2.4 43.9 1.0
O B:ASN221 2.5 31.4 1.0
O B:ASP263 3.0 36.6 1.0
C B:ASN221 3.2 35.3 1.0
CG B:ASN221 3.4 34.6 1.0
N B:PHE223 3.5 29.6 1.0
CG B:ASP263 3.5 54.9 1.0
C B:PHE223 3.5 42.2 1.0
N B:ASN221 3.7 42.7 1.0
C B:ASP263 3.8 44.9 1.0
CA B:ASN221 3.9 36.4 1.0
CB B:ALA266 3.9 43.0 1.0
C B:ARG222 4.0 36.0 1.0
CA B:PHE223 4.0 36.4 1.0
OG B:SER267 4.1 45.6 1.0
N B:ARG222 4.1 32.1 1.0
CA B:ASP263 4.2 46.3 1.0
CB B:ASN221 4.2 32.7 1.0
OD2 B:ASP263 4.3 44.5 1.0
CB B:ASP263 4.4 47.2 1.0
ND2 B:ASN221 4.4 39.7 1.0
CA B:ARG222 4.5 37.0 1.0
N B:SER267 4.6 40.9 1.0
N B:THR224 4.7 38.8 1.0
O B:ARG222 4.7 42.9 1.0
CB B:PHE223 4.8 33.7 1.0
C B:LEU220 4.9 42.6 1.0
N B:MET264 4.9 49.4 1.0
CA B:ALA266 4.9 41.5 1.0
C B:ALA266 5.0 44.8 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: Wed Oct 2 21:50:45 2024

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