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Chlorine in PDB 7gk7: 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805)

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 Edg-Med-BA1AC7B9-21 (Mpro-P0805)

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 Edg-Med-BA1AC7B9-21 (Mpro-P0805):
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 Edg-Med-BA1AC7B9-21 (Mpro-P0805), PDB code: 7gk7 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) 71.60 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.33, 99.32, 103.32, 90, 90, 90
R / Rfree (%) 24.8 / 29.2

Chlorine Binding Sites:

The binding sites of Chlorine 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805) (pdb code 7gk7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805), PDB code: 7gk7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gk7

Go back to Chlorine Binding Sites List in 7gk7
Chlorine binding site 1 out of 2 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:42.6
occ:1.00
 NE2 A:GLN110 3.1 41.3 1.0
N A:GLN107 3.3 39.5 1.0
CA A:ILE106 3.8 37.2 1.0
CB A:GLN110 3.9 36.8 1.0
CG A:GLN110 3.9 37.1 1.0
CG A:GLN107 4.0 46.2 1.0
CB A:ILE106 4.0 36.5 1.0
CD A:GLN110 4.0 39.7 1.0
CB A:GLN107 4.0 41.9 1.0
C A:ILE106 4.0 39.1 1.0
CA A:GLN107 4.2 40.3 1.0
CG2 A:ILE106 4.3 36.3 1.0
O A:GLN107 4.5 40.7 1.0
O A:HOH571 4.5 52.4 1.0
O A:ARG105 4.7 39.1 1.0
O A:HOH668 4.7 45.7 1.0
C A:GLN107 4.8 40.7 1.0
N A:ILE106 5.0 37.1 1.0

Chlorine binding site 2 out of 2 in 7gk7

Go back to Chlorine Binding Sites List in 7gk7
Chlorine binding site 2 out of 2 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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 Edg-Med-BA1AC7B9-21 (Mpro-P0805) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:53.7
occ:1.00
 CL A:QU9406 0.0 53.7 1.0
C A:QU9406 1.7 54.6 1.0
C28 A:QU9406 2.7 55.3 1.0
C1 A:QU9406 2.7 55.0 1.0
ND1 A:HIS41 3.2 52.0 1.0
CB A:ASP187 3.4 52.0 1.0
CA A:ASP187 3.4 51.1 1.0
O A:HIS164 3.5 38.6 1.0
CE1 A:HIS41 3.6 52.2 1.0
CB A:MET165 3.6 42.5 1.0
C A:HIS164 3.9 38.5 1.0
C2 A:QU9406 4.0 55.6 1.0
C27 A:QU9406 4.0 56.2 1.0
C A:ASP187 4.0 52.1 1.0
CB A:HIS164 4.0 35.8 1.0
SD A:MET165 4.2 56.6 1.0
CG A:MET165 4.2 46.0 1.0
CG A:HIS41 4.3 49.8 1.0
N A:MET165 4.4 40.2 1.0
N A:ARG188 4.4 53.6 1.0
C3 A:QU9406 4.5 56.1 1.0
CA A:MET165 4.5 41.5 1.0
N A:ASP187 4.6 50.7 1.0
CA A:HIS164 4.6 36.6 1.0
CZ A:PHE181 4.6 41.6 1.0
O A:VAL186 4.6 50.3 1.0
O A:ASP187 4.7 51.6 1.0
NE2 A:HIS41 4.7 51.9 1.0
O A:HOH551 4.7 26.4 1.0
CD2 A:HIS164 4.8 34.7 1.0
CG A:ASP187 4.9 55.2 1.0
CG A:HIS164 4.9 34.6 1.0
CB A:HIS41 4.9 47.4 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: Sun Jul 13 01:42:19 2025

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