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Chlorine in PDB 7gn8: 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-C7726E07-5 (Mpro-P2385)

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-C7726E07-5 (Mpro-P2385)

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-C7726E07-5 (Mpro-P2385):
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-C7726E07-5 (Mpro-P2385), PDB code: 7gn8 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) 37.73 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.958, 100.706, 104.526, 90, 90, 90
R / Rfree (%) 22 / 25

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-C7726E07-5 (Mpro-P2385) (pdb code 7gn8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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-C7726E07-5 (Mpro-P2385), PDB code: 7gn8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gn8

Go back to Chlorine Binding Sites List in 7gn8
Chlorine binding site 1 out of 3 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-C7726E07-5 (Mpro-P2385)


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-C7726E07-5 (Mpro-P2385) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:23.6
occ:1.00
 N A:GLN107 3.2 22.4 1.0
NE2 A:GLN110 3.3 28.7 1.0
CA A:ILE106 3.7 22.3 1.0
CG A:GLN110 3.8 24.2 1.0
CB A:GLN110 3.8 21.6 1.0
CB A:ILE106 3.9 22.3 1.0
C A:ILE106 3.9 22.9 1.0
CB A:GLN107 4.0 24.1 1.0
CD A:GLN110 4.0 28.8 1.0
CA A:GLN107 4.2 23.2 1.0
CG A:GLN107 4.2 28.4 1.0
CG2 A:ILE106 4.2 22.1 1.0
O A:GLN107 4.5 23.6 1.0
O A:ARG105 4.7 25.1 1.0
C A:GLN107 4.8 24.0 1.0
N A:ILE106 5.0 22.6 1.0
O A:HOH666 5.0 29.3 1.0

Chlorine binding site 2 out of 3 in 7gn8

Go back to Chlorine Binding Sites List in 7gn8
Chlorine binding site 2 out of 3 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-C7726E07-5 (Mpro-P2385)


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-C7726E07-5 (Mpro-P2385) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:26.2
occ:0.78
 CL A:RPZ407 0.0 26.2 0.8
C7 A:RPZ407 1.7 27.1 0.8
C6 A:RPZ407 2.7 27.8 0.8
C8 A:RPZ407 2.7 27.1 0.8
CB A:ASP187 3.3 29.2 1.0
CA A:ASP187 3.4 29.8 1.0
O A:HIS164 3.6 23.4 1.0
CD2 A:HIS41 3.6 30.0 1.0
CB A:MET165 3.7 25.6 1.0
C5 A:RPZ407 4.0 28.2 0.8
SD A:MET165 4.0 41.4 1.0
C9 A:RPZ407 4.0 27.5 0.8
CB A:HIS164 4.0 19.1 1.0
C A:ASP187 4.0 31.4 1.0
C A:HIS164 4.1 22.1 1.0
CG A:MET165 4.1 29.8 1.0
NE2 A:HIS41 4.1 31.4 1.0
CE A:MET49 4.3 43.5 1.0
CG A:HIS41 4.3 28.3 1.0
O A:HOH516 4.4 17.0 1.0
C4 A:RPZ407 4.5 28.2 0.8
O A:ASP187 4.6 31.5 1.0
N A:MET165 4.6 22.4 1.0
N A:ARG188 4.6 32.2 1.0
N A:ASP187 4.6 29.4 1.0
CA A:HIS164 4.6 19.9 1.0
CD2 A:HIS164 4.6 18.9 1.0
CZ A:PHE181 4.7 23.6 1.0
CA A:MET165 4.7 24.1 1.0
O A:VAL186 4.7 29.5 1.0
CG A:HIS164 4.7 19.4 1.0
CB A:HIS41 4.8 24.6 1.0
CG A:ASP187 4.8 30.0 1.0
CE1 A:HIS41 4.9 31.2 1.0

Chlorine binding site 3 out of 3 in 7gn8

Go back to Chlorine Binding Sites List in 7gn8
Chlorine binding site 3 out of 3 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-C7726E07-5 (Mpro-P2385)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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-C7726E07-5 (Mpro-P2385) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.8
occ:0.78
 CL B:RPZ404 0.0 32.8 0.8
C7 B:RPZ404 1.7 33.0 0.8
C6 B:RPZ404 2.7 33.2 0.8
C8 B:RPZ404 2.7 33.4 0.8
CD2 B:HIS41 3.4 39.9 1.0
CB B:ASP187 3.6 35.6 1.0
CA B:ASP187 3.7 34.9 1.0
O B:HIS164 3.7 27.3 1.0
CB B:MET165 3.8 31.8 1.0
NE2 B:HIS41 3.9 41.3 1.0
C5 B:RPZ404 4.0 33.5 0.8
C9 B:RPZ404 4.0 33.5 0.8
CG B:HIS41 4.1 38.5 1.0
C B:HIS164 4.1 26.5 1.0
CB B:HIS164 4.1 24.0 1.0
C B:ASP187 4.1 38.1 1.0
SD B:MET165 4.2 53.7 1.0
CG B:MET165 4.3 37.2 1.0
N B:ARG188 4.4 39.8 1.0
O B:HOH533 4.5 21.0 1.0
C4 B:RPZ404 4.5 33.9 0.8
CB B:HIS41 4.6 35.2 1.0
CE1 B:HIS41 4.6 41.6 1.0
CA B:HIS164 4.6 24.3 1.0
N B:MET165 4.7 27.5 1.0
O B:ASP187 4.7 39.0 1.0
ND1 B:HIS41 4.7 41.0 1.0
CA B:MET165 4.7 29.3 1.0
CD2 B:HIS164 4.8 25.1 1.0
CG B:HIS164 4.9 24.4 1.0
N B:ASP187 4.9 32.7 1.0
CZ B:PHE181 4.9 27.3 1.0
O B:VAL186 5.0 31.3 1.0
CG B:ASP187 5.0 36.8 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 01:59:52 2025

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