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Chlorine in PDB 7ghy: 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 Ben-Dnd-C852C98B-10 (Mpro-P0031)

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 Ben-Dnd-C852C98B-10 (Mpro-P0031)

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 Ben-Dnd-C852C98B-10 (Mpro-P0031):
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 Ben-Dnd-C852C98B-10 (Mpro-P0031), PDB code: 7ghy 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) 71.66 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.37, 99.27, 103.56, 90, 90, 90
R / Rfree (%) 21.6 / 24.4

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 Ben-Dnd-C852C98B-10 (Mpro-P0031) (pdb code 7ghy). 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 Ben-Dnd-C852C98B-10 (Mpro-P0031), PDB code: 7ghy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7ghy

Go back to Chlorine Binding Sites List in 7ghy
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 Ben-Dnd-C852C98B-10 (Mpro-P0031)


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 Ben-Dnd-C852C98B-10 (Mpro-P0031) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:33.0
occ:1.00
 CL A:P9O404 0.0 33.0 1.0
C A:P9O404 1.7 34.0 1.0
C1 A:P9O404 2.7 35.0 1.0
C17 A:P9O404 2.7 34.0 1.0
CB A:ASP187 3.4 27.7 1.0
CD2 A:HIS41 3.4 30.1 1.0
CA A:ASP187 3.5 28.3 1.0
O A:HIS164 3.7 23.6 1.0
CB A:MET165 3.8 27.9 1.0
NE2 A:HIS41 3.9 31.6 1.0
C2 A:P9O404 4.0 35.6 1.0
C16 A:P9O404 4.0 34.6 1.0
CB A:HIS164 4.0 21.1 1.0
C A:ASP187 4.1 29.4 1.0
C A:HIS164 4.1 22.6 1.0
SD A:MET165 4.2 46.1 1.0
CG A:HIS41 4.2 29.4 1.0
CE A:MET49 4.3 45.5 1.0
O A:HOH548 4.3 22.7 1.0
CG A:MET165 4.4 34.4 1.0
C3 A:P9O404 4.5 35.8 1.0
CZ A:PHE181 4.6 24.9 1.0
N A:ARG188 4.6 29.9 1.0
CD2 A:HIS164 4.6 20.5 1.0
CA A:MET165 4.7 24.9 1.0
O A:ASP187 4.7 29.4 1.0
CB A:HIS41 4.7 27.2 1.0
CA A:HIS164 4.7 21.3 1.0
N A:ASP187 4.7 28.3 1.0
N A:MET165 4.7 23.0 1.0
O A:VAL186 4.7 27.3 1.0
CG A:HIS164 4.8 21.4 1.0
CG A:ASP187 4.8 27.7 1.0
CE1 A:HIS41 4.8 31.5 1.0

Chlorine binding site 2 out of 3 in 7ghy

Go back to Chlorine Binding Sites List in 7ghy
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 Ben-Dnd-C852C98B-10 (Mpro-P0031)


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 Ben-Dnd-C852C98B-10 (Mpro-P0031) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:23.3
occ:1.00
 N A:GLN107 3.2 22.2 1.0
NE2 A:GLN110 3.3 24.1 1.0
CA A:ILE106 3.7 21.8 1.0
CB A:GLN110 3.8 20.9 1.0
CG A:GLN110 3.9 21.8 1.0
CB A:ILE106 3.9 21.6 1.0
CB A:GLN107 3.9 25.9 1.0
C A:ILE106 3.9 22.5 1.0
CD A:GLN110 4.1 25.4 1.0
CG A:GLN107 4.1 30.2 1.0
CG2 A:ILE106 4.1 21.3 1.0
CA A:GLN107 4.2 22.9 1.0
O A:GLN107 4.6 22.2 1.0
O A:HOH729 4.6 29.6 1.0
O A:HOH602 4.8 47.9 1.0
O A:ARG105 4.8 25.0 1.0
C A:GLN107 4.9 22.5 1.0
N A:ILE106 5.0 22.1 1.0

Chlorine binding site 3 out of 3 in 7ghy

Go back to Chlorine Binding Sites List in 7ghy
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 Ben-Dnd-C852C98B-10 (Mpro-P0031)


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 Ben-Dnd-C852C98B-10 (Mpro-P0031) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:33.1
occ:1.00
 CL B:P9O403 0.0 33.1 1.0
C B:P9O403 1.7 33.2 1.0
C1 B:P9O403 2.7 33.4 1.0
C17 B:P9O403 2.7 33.3 1.0
CB B:ASP187 3.4 25.6 1.0
CA B:ASP187 3.5 25.3 1.0
CD2 B:HIS41 3.6 28.7 1.0
O B:HIS164 3.7 23.8 1.0
CB B:MET165 3.7 25.1 1.0
C2 B:P9O403 4.0 34.1 1.0
C16 B:P9O403 4.0 33.9 1.0
SD B:MET165 4.0 37.9 1.0
CB B:HIS164 4.1 20.9 1.0
NE2 B:HIS41 4.1 30.5 1.0
C B:ASP187 4.1 26.7 1.0
C B:HIS164 4.2 22.4 1.0
CG B:MET165 4.3 30.7 1.0
CE B:MET49 4.3 38.1 1.0
CG B:HIS41 4.4 27.9 1.0
N B:ARG188 4.5 27.3 1.0
C3 B:P9O403 4.5 34.6 1.0
CZ B:PHE181 4.6 23.5 1.0
O B:HOH540 4.6 22.5 1.0
CA B:MET165 4.6 23.4 1.0
O B:VAL186 4.6 25.1 1.0
N B:ASP187 4.6 24.6 1.0
N B:MET165 4.7 22.6 1.0
CD2 B:HIS164 4.7 20.2 1.0
CA B:HIS164 4.7 21.0 1.0
O B:ASP187 4.8 27.5 1.0
CG B:HIS164 4.8 21.1 1.0
CB B:HIS41 4.8 26.2 1.0
CG B:ASP187 4.9 27.0 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 01:30:12 2025

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