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Chlorine in PDB 7gin: 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 Alp-Pos-869AC754-1 (Mpro-P0114)

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 Alp-Pos-869AC754-1 (Mpro-P0114)

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 Alp-Pos-869AC754-1 (Mpro-P0114):
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 Alp-Pos-869AC754-1 (Mpro-P0114), PDB code: 7gin 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) 37.14 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.263, 98.677, 103.527, 90, 90, 90
R / Rfree (%) 22.2 / 25.4

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 Alp-Pos-869AC754-1 (Mpro-P0114) (pdb code 7gin). 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 Alp-Pos-869AC754-1 (Mpro-P0114), PDB code: 7gin:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gin

Go back to Chlorine Binding Sites List in 7gin
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 Alp-Pos-869AC754-1 (Mpro-P0114)


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 Alp-Pos-869AC754-1 (Mpro-P0114) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:43.1
occ:0.81
 CL1 A:QHU404 0.0 43.1 0.8
C18 A:QHU404 1.7 43.5 0.8
C17 A:QHU404 2.7 43.0 0.8
C A:QHU404 2.7 44.9 0.8
CL A:QHU404 3.2 46.7 0.8
CD2 A:HIS41 3.2 33.2 1.0
CB A:ASP187 3.6 35.4 1.0
O A:HIS164 3.7 29.3 1.0
CG A:HIS41 3.8 32.6 1.0
NE2 A:HIS41 3.8 34.3 1.0
CA A:ASP187 3.8 35.9 1.0
CB A:MET165 3.8 31.2 1.0
SD A:MET165 3.9 46.2 1.0
C16 A:QHU404 4.0 42.5 0.8
C1 A:QHU404 4.0 44.1 0.8
CE A:MET165 4.1 49.2 1.0
CB A:HIS41 4.2 31.7 1.0
CE A:MET49 4.3 73.1 1.0
C A:HIS164 4.3 28.6 1.0
C A:ASP187 4.3 37.6 1.0
CG A:MET165 4.5 35.7 1.0
C2 A:QHU404 4.5 43.3 0.8
CB A:HIS164 4.5 26.2 1.0
CE1 A:HIS41 4.5 34.4 1.0
ND1 A:HIS41 4.6 34.1 1.0
O A:HOH543 4.6 24.1 1.0
O A:ASP187 4.8 38.1 1.0
N A:ARG188 4.8 38.4 1.0
CA A:MET165 4.8 30.0 1.0
N A:MET165 4.9 28.6 1.0
CA A:HIS164 5.0 26.7 1.0

Chlorine binding site 2 out of 2 in 7gin

Go back to Chlorine Binding Sites List in 7gin
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 Alp-Pos-869AC754-1 (Mpro-P0114)


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 Alp-Pos-869AC754-1 (Mpro-P0114) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:46.7
occ:0.81
 CL A:QHU404 0.0 46.7 0.8
C A:QHU404 1.7 44.9 0.8
C1 A:QHU404 2.7 44.1 0.8
C18 A:QHU404 2.7 43.5 0.8
C A:ARG188 3.0 41.0 1.0
O A:ARG188 3.1 40.5 1.0
CL1 A:QHU404 3.2 43.1 0.8
N A:ARG188 3.2 38.4 1.0
N A:GLN189 3.3 42.6 1.0
CE A:MET165 3.4 49.2 1.0
CE A:MET49 3.5 73.1 1.0
CA A:ARG188 3.5 39.8 1.0
C A:ASP187 3.6 37.6 1.0
CA A:GLN189 3.9 45.5 1.0
C2 A:QHU404 4.0 43.3 0.8
C17 A:QHU404 4.0 43.0 0.8
CA A:ASP187 4.1 35.9 1.0
CG A:GLN189 4.2 54.1 1.0
O A:ASP187 4.2 38.1 1.0
C1 A:DMS403 4.4 109.3 1.0
SD A:MET165 4.5 46.2 1.0
CB A:GLN189 4.5 48.6 1.0
C16 A:QHU404 4.5 42.5 0.8
O A:VAL186 4.5 35.6 1.0
CG A:MET49 4.7 69.3 1.0
CD A:GLN189 4.7 59.9 1.0
NE2 A:GLN189 4.7 61.5 1.0
SD A:MET49 4.9 75.7 1.0
CB A:ASP187 4.9 35.4 1.0
O A:MET49 5.0 61.5 1.0
CB A:ARG188 5.0 40.1 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 01:33:55 2025

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