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Chlorine in PDB 7gn6: 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-E119AB4F-5 (Mpro-P2358)

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-E119AB4F-5 (Mpro-P2358)

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-E119AB4F-5 (Mpro-P2358):
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-E119AB4F-5 (Mpro-P2358), PDB code: 7gn6 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) 72.61 / 2.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.978, 100.764, 104.722, 90, 90, 90
R / Rfree (%) 21 / 27.4

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 Mat-Pos-E119AB4F-5 (Mpro-P2358) (pdb code 7gn6). 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-E119AB4F-5 (Mpro-P2358), PDB code: 7gn6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gn6

Go back to Chlorine Binding Sites List in 7gn6
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-E119AB4F-5 (Mpro-P2358)


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-E119AB4F-5 (Mpro-P2358) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:22.9
occ:1.00
 N A:GLN107 3.1 17.8 1.0
NE2 A:GLN110 3.3 24.8 1.0
CA A:ILE106 3.6 17.7 1.0
CG A:GLN107 3.8 21.2 1.0
C A:ILE106 3.8 18.2 1.0
CB A:GLN107 3.9 18.7 1.0
CB A:GLN110 3.9 20.6 1.0
CB A:ILE106 3.9 17.8 1.0
CG A:GLN110 4.0 22.5 1.0
CA A:GLN107 4.0 18.1 1.0
CD A:GLN110 4.1 24.4 1.0
CG2 A:ILE106 4.4 17.6 1.0
O A:GLN107 4.4 19.9 1.0
O A:HOH654 4.6 24.9 1.0
O A:ARG105 4.6 18.4 1.0
C A:GLN107 4.8 19.2 1.0
N A:ILE106 4.9 17.9 1.0
O A:ILE106 5.0 18.9 1.0

Chlorine binding site 2 out of 2 in 7gn6

Go back to Chlorine Binding Sites List in 7gn6
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-E119AB4F-5 (Mpro-P2358)


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-E119AB4F-5 (Mpro-P2358) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:39.3
occ:1.00
 CL A:RTS406 0.0 39.3 1.0
C18 A:RTS406 1.7 39.8 1.0
C19 A:RTS406 2.7 40.2 1.0
C17 A:RTS406 2.7 40.2 1.0
CB A:MET165 3.3 23.1 1.0
CB A:ASP187 3.5 26.8 1.0
CA A:ASP187 3.5 26.8 1.0
O A:HIS164 3.7 15.6 1.0
CG A:MET165 3.8 28.8 1.0
CD2 A:HIS41 3.9 28.3 1.0
C A:HIS164 3.9 16.0 1.0
C20 A:RTS406 4.0 40.6 1.0
CB A:HIS164 4.0 14.4 1.0
C16 A:RTS406 4.0 40.7 1.0
SD A:MET165 4.1 42.4 1.0
N A:MET165 4.2 18.1 1.0
C A:ASP187 4.2 27.5 1.0
CA A:MET165 4.2 21.0 1.0
NE2 A:HIS41 4.3 29.3 1.0
CZ A:PHE181 4.4 20.8 1.0
C21 A:RTS406 4.5 41.2 1.0
CA A:HIS164 4.5 14.4 1.0
CG A:HIS41 4.6 26.8 1.0
N A:ASP187 4.6 27.0 1.0
N A:ARG188 4.7 27.9 1.0
CE A:MET49 4.7 34.1 1.0
O A:VAL186 4.7 28.1 1.0
O A:ASP187 4.8 27.3 1.0
O A:HOH513 4.8 4.3 1.0
CD2 A:HIS164 4.8 16.2 1.0
CG A:HIS164 4.8 15.4 1.0
CE A:MET165 4.9 45.0 1.0
CG A:ASP187 4.9 28.5 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 01:59:33 2025

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