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Chlorine in PDB 7gix: 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 Vla-Unk-CF7FACF1-1 (Mpro-P0143)

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 Vla-Unk-CF7FACF1-1 (Mpro-P0143)

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 Vla-Unk-CF7FACF1-1 (Mpro-P0143):
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 Vla-Unk-CF7FACF1-1 (Mpro-P0143), PDB code: 7gix 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) 40.82 / 2.07
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.38, 98.49, 102.61, 90, 90, 90
R / Rfree (%) 22.8 / 27.5

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 Vla-Unk-CF7FACF1-1 (Mpro-P0143) (pdb code 7gix). 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 Vla-Unk-CF7FACF1-1 (Mpro-P0143), PDB code: 7gix:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gix

Go back to Chlorine Binding Sites List in 7gix
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 Vla-Unk-CF7FACF1-1 (Mpro-P0143)


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 Vla-Unk-CF7FACF1-1 (Mpro-P0143) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:54.3
occ:0.97
 CL A:P4R404 0.0 54.3 1.0
C A:P4R404 1.7 53.8 1.0
C19 A:P4R404 2.7 53.3 1.0
C1 A:P4R404 2.7 53.7 1.0
CD2 A:HIS41 3.1 47.0 1.0
CB A:ASP187 3.5 38.0 1.0
O A:HIS164 3.5 34.0 1.0
CG A:HIS41 3.7 44.8 1.0
NE2 A:HIS41 3.7 48.5 1.0
CA A:ASP187 3.8 38.5 1.0
CB A:MET165 4.0 38.1 1.0
C2 A:P4R404 4.0 53.3 1.0
C18 A:P4R404 4.0 52.8 1.0
C A:HIS164 4.0 33.9 1.0
CB A:HIS41 4.1 40.5 1.0
O A:HOH560 4.1 28.9 1.0
CB A:HIS164 4.2 31.9 1.0
CG A:MET165 4.2 42.4 1.0
SD A:MET165 4.3 52.1 1.0
C A:ASP187 4.3 40.2 1.0
C3 A:P4R404 4.5 53.0 1.0
CE1 A:HIS41 4.5 48.5 1.0
ND1 A:HIS41 4.5 47.5 1.0
CA A:HIS164 4.6 32.0 1.0
CD2 A:HIS164 4.6 33.0 1.0
O A:HOH702 4.6 48.3 1.0
N A:MET165 4.7 34.7 1.0
O A:ASP187 4.7 41.4 1.0
CA A:MET165 4.8 36.1 1.0
CG A:HIS164 4.8 32.4 1.0
N A:ARG188 4.8 40.3 1.0
CG A:ASP187 4.8 38.8 1.0
CZ A:PHE181 5.0 33.6 1.0

Chlorine binding site 2 out of 2 in 7gix

Go back to Chlorine Binding Sites List in 7gix
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 Vla-Unk-CF7FACF1-1 (Mpro-P0143)


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 Vla-Unk-CF7FACF1-1 (Mpro-P0143) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:63.2
occ:0.75
 CL B:P4R403 0.0 63.2 0.8
C B:P4R403 1.7 61.9 0.8
C1 B:P4R403 2.7 61.6 0.8
C19 B:P4R403 2.7 61.0 0.8
CD2 B:HIS41 2.7 59.9 1.0
CG B:HIS41 3.3 57.7 1.0
NE2 B:HIS41 3.4 61.4 1.0
CB B:ASP187 3.6 47.2 1.0
O B:HIS164 3.7 38.4 1.0
CB B:HIS164 3.7 36.9 1.0
O B:HOH522 3.8 28.7 1.0
CB B:HIS41 3.9 52.1 1.0
C2 B:P4R403 4.0 61.1 0.8
C B:HIS164 4.0 37.8 1.0
C18 B:P4R403 4.0 60.2 0.8
CD2 B:HIS164 4.0 39.4 1.0
CA B:ASP187 4.1 46.8 1.0
CE1 B:HIS41 4.1 61.6 1.0
ND1 B:HIS41 4.1 60.7 1.0
CA B:HIS164 4.2 36.8 1.0
CG B:HIS164 4.2 38.3 1.0
O B:ASP187 4.4 51.3 1.0
CB B:MET165 4.4 39.9 1.0
C B:ASP187 4.4 50.4 1.0
C3 B:P4R403 4.5 60.6 0.8
N B:MET165 4.7 37.3 1.0
CE B:MET49 4.7 106.9 1.0
CG B:ASP187 4.8 48.0 1.0
CG B:MET165 4.9 44.5 1.0
OD2 B:ASP187 4.9 49.4 1.0
SD B:MET165 5.0 58.8 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 01:35:57 2025

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