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Chlorine in PDB 7gkx: 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-4223BC15-28 (Mpro-P1202)

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-4223BC15-28 (Mpro-P1202)

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-4223BC15-28 (Mpro-P1202):
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-4223BC15-28 (Mpro-P1202), PDB code: 7gkx 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) 72.29 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.85, 100.212, 104.37, 90, 90, 90
R / Rfree (%) 23.4 / 28.2

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 Mat-Pos-4223BC15-28 (Mpro-P1202) (pdb code 7gkx). 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 Mat-Pos-4223BC15-28 (Mpro-P1202), PDB code: 7gkx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gkx

Go back to Chlorine Binding Sites List in 7gkx
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 Mat-Pos-4223BC15-28 (Mpro-P1202)


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 Mat-Pos-4223BC15-28 (Mpro-P1202) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:23.8
occ:1.00
 NE2 A:GLN110 3.1 27.2 1.0
N A:GLN107 3.3 24.4 1.0
CA A:ILE106 3.7 23.3 1.0
CG A:GLN110 3.8 22.7 1.0
CB A:GLN110 3.8 20.8 1.0
CD A:GLN110 3.9 27.0 1.0
CB A:ILE106 3.9 22.2 1.0
C A:ILE106 4.0 24.5 1.0
CG A:GLN107 4.1 31.2 1.0
CB A:GLN107 4.1 26.7 1.0
O A:HOH644 4.1 36.5 1.0
CG2 A:ILE106 4.2 22.0 1.0
CA A:GLN107 4.3 24.8 1.0
O A:GLN107 4.5 23.8 1.0
O A:HOH558 4.6 27.9 1.0
O A:ARG105 4.7 25.8 1.0
C A:GLN107 4.9 24.2 1.0
N A:ILE106 5.0 24.0 1.0

Chlorine binding site 2 out of 2 in 7gkx

Go back to Chlorine Binding Sites List in 7gkx
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 Mat-Pos-4223BC15-28 (Mpro-P1202)


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 Mat-Pos-4223BC15-28 (Mpro-P1202) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:41.3
occ:0.86
 CL A:R1I407 0.0 41.3 0.9
C17 A:R1I407 1.7 41.6 0.9
C18 A:R1I407 2.7 41.9 0.9
C16 A:R1I407 2.7 41.4 0.9
CD2 A:HIS41 3.3 32.1 1.0
O A:HIS164 3.3 25.0 1.0
CB A:ASP187 3.6 36.4 1.0
CB A:MET165 3.7 28.7 1.0
CA A:ASP187 3.7 35.7 1.0
NE2 A:HIS41 3.8 33.7 1.0
SD A:MET165 3.9 40.7 1.0
C A:HIS164 3.9 24.6 1.0
C19 A:R1I407 4.0 41.9 0.9
C15 A:R1I407 4.0 41.3 0.9
CG A:HIS41 4.0 31.1 1.0
C A:ASP187 4.1 37.5 1.0
CB A:HIS164 4.2 22.9 1.0
CG A:MET165 4.2 32.9 1.0
O A:ASP187 4.4 38.2 1.0
C20 A:R1I407 4.5 41.9 0.9
CE A:MET49 4.5 64.7 1.0
N A:MET165 4.5 24.8 1.0
CB A:HIS41 4.5 28.8 1.0
CA A:MET165 4.6 26.6 1.0
CE1 A:HIS41 4.6 34.1 1.0
CA A:HIS164 4.6 23.1 1.0
O A:HOH544 4.7 15.5 1.0
N A:ARG188 4.7 38.7 1.0
ND1 A:HIS41 4.7 33.6 1.0
CD2 A:HIS164 4.9 21.6 1.0
N A:ASP187 5.0 34.9 1.0
CG A:HIS164 5.0 21.4 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 01:46:17 2025

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