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Calcium in PDB 7gi3: Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041)

Enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041)

All present enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041):
3.4.22.69;

Protein crystallography data

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041), PDB code: 7gi3 was solved by D.Fearon, A.Aimon, J.C.Aschenbrenner, B.H.Balcomb, F.K.R.Bertram, J.Brandao-Neto, A.Dias, A.Douangamath, L.Dunnett, A.S.Godoy, T.J.Gorrie-Stone, L.Koekemoer, T.Krojer, R.M.Lithgo, P.Lukacik, P.G.Marples, H.Mikolajek, E.Nelson, C.D.Owen, A.J.Powell, V.L.Rangel, R.Skyner, C.M.Strain-Damerell, W.Thompson, C.W.E.Tomlinson, C.Wild, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 71.36 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.29, 98.63, 103.39, 90, 90, 90
R / Rfree (%) 22.1 / 26.2

Other elements in 7gi3:

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041) also contains other interesting chemical elements:

Chlorine (Cl) 7 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041) (pdb code 7gi3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041), PDB code: 7gi3:

Calcium binding site 1 out of 1 in 7gi3

Go back to Calcium Binding Sites List in 7gi3
Calcium binding site 1 out of 1 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-090737B9-1 (Mpro-P0041) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca408

b:82.6
occ:1.00
O B:MET17 3.6 43.5 1.0
O B:GLY15 4.0 44.2 1.0
O B:GLU14 4.4 42.3 1.0
C B:GLY15 4.5 43.1 1.0
CB B:ALA70 4.5 69.0 1.0
N B:GLY71 4.5 71.4 1.0
C B:ALA70 4.5 70.5 1.0
CA B:ALA70 4.6 69.2 1.0
C B:MET17 4.7 44.0 1.0
NZ B:LYS97 4.7 71.6 1.0
CA B:GLY15 4.8 42.8 1.0
N B:MET17 4.9 41.9 1.0
CG1 B:VAL18 4.9 46.7 1.0

Reference:

M.L.Boby, D.Fearon, M.Ferla, M.Filep, L.Koekemoer, M.C.Robinson, The Covid Moonshot Consortium, J.D.Chodera, A.A.Lee, N.London, A.Von Delft, F.Von Delft. Open Science Discovery of Potent Noncovalent Sars-Cov-2 Main Protease Inhibitors Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABO7201
Page generated: Fri Jul 19 00:57:53 2024

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