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Chlorine in PDB 7ghp: 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-4F474D93-1 (Mpro-P0012)

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-4F474D93-1 (Mpro-P0012)

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-4F474D93-1 (Mpro-P0012):
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-4F474D93-1 (Mpro-P0012), PDB code: 7ghp 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) 71.59 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.36, 99.21, 103.4, 90, 90, 90
R / Rfree (%) 22.2 / 24.7

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-4F474D93-1 (Mpro-P0012) (pdb code 7ghp). 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-4F474D93-1 (Mpro-P0012), PDB code: 7ghp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7ghp

Go back to Chlorine Binding Sites List in 7ghp
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-4F474D93-1 (Mpro-P0012)


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-4F474D93-1 (Mpro-P0012) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:33.2
occ:1.00
 CL A:OYF404 0.0 33.2 1.0
C A:OYF404 1.7 33.5 1.0
C1 A:OYF404 2.7 33.1 1.0
C17 A:OYF404 2.7 34.0 1.0
CB A:ASP187 3.3 26.1 1.0
CD2 A:HIS41 3.4 28.0 1.0
CA A:ASP187 3.5 25.9 1.0
O A:HIS164 3.6 24.0 1.0
SD A:MET165 3.7 43.7 1.0
CB A:MET165 3.8 27.5 1.0
NE2 A:HIS41 3.9 28.9 1.0
C16 A:OYF404 4.0 34.5 1.0
C2 A:OYF404 4.0 33.6 1.0
CB A:HIS164 4.0 21.7 1.0
C A:ASP187 4.1 27.1 1.0
C A:HIS164 4.1 23.1 1.0
CG A:HIS41 4.2 27.0 1.0
CE A:MET165 4.2 23.2 1.0
CG A:MET165 4.2 32.4 1.0
O A:HOH538 4.3 23.1 1.0
CE A:MET49 4.3 46.2 1.0
C3 A:OYF404 4.5 34.7 1.0
O A:ASP187 4.6 27.6 1.0
CD2 A:HIS164 4.6 20.7 1.0
N A:ARG188 4.6 28.2 1.0
CA A:HIS164 4.7 21.7 1.0
CB A:HIS41 4.7 26.1 1.0
N A:MET165 4.7 23.6 1.0
CZ A:PHE181 4.7 24.3 1.0
N A:ASP187 4.7 25.8 1.0
CA A:MET165 4.7 24.8 1.0
CG A:HIS164 4.7 21.3 1.0
CG A:ASP187 4.8 26.4 1.0
CE1 A:HIS41 4.8 29.2 1.0
O A:VAL186 4.8 26.7 1.0
ND1 A:HIS41 5.0 29.1 1.0

Chlorine binding site 2 out of 3 in 7ghp

Go back to Chlorine Binding Sites List in 7ghp
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-4F474D93-1 (Mpro-P0012)


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-4F474D93-1 (Mpro-P0012) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:22.8
occ:1.00
 NE2 A:GLN110 3.2 23.0 1.0
N A:GLN107 3.3 22.0 1.0
CA A:ILE106 3.7 21.3 1.0
CB A:GLN110 3.8 20.3 1.0
CG A:GLN110 3.8 21.0 1.0
CB A:ILE106 3.9 21.7 1.0
C A:ILE106 4.0 22.1 1.0
CB A:GLN107 4.0 25.2 1.0
CD A:GLN110 4.0 23.8 1.0
CG2 A:ILE106 4.2 21.9 1.0
CG A:GLN107 4.2 29.5 1.0
CA A:GLN107 4.2 22.8 1.0
O A:GLN107 4.5 22.7 1.0
O A:HOH717 4.6 31.1 1.0
O A:ARG105 4.8 24.3 1.0
C A:GLN107 4.9 23.2 1.0
O A:HOH532 4.9 42.7 1.0

Chlorine binding site 3 out of 3 in 7ghp

Go back to Chlorine Binding Sites List in 7ghp
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-4F474D93-1 (Mpro-P0012)


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-4F474D93-1 (Mpro-P0012) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:34.4
occ:1.00
 CL B:OYF403 0.0 34.4 1.0
C B:OYF403 1.7 33.9 1.0
C1 B:OYF403 2.7 33.8 1.0
C17 B:OYF403 2.7 34.2 1.0
CD2 B:HIS41 3.4 30.9 1.0
CB B:ASP187 3.4 24.6 1.0
CA B:ASP187 3.5 24.9 1.0
O B:HIS164 3.6 23.4 1.0
CB B:MET165 3.7 25.3 1.0
NE2 B:HIS41 3.9 33.0 1.0
CE B:MET165 4.0 22.6 1.0
C16 B:OYF403 4.0 34.4 1.0
C2 B:OYF403 4.0 33.9 1.0
C B:ASP187 4.1 26.7 1.0
C B:HIS164 4.1 22.1 1.0
CB B:HIS164 4.1 20.8 1.0
CE B:MET49 4.2 36.4 1.0
CG B:MET165 4.2 30.8 1.0
CG B:HIS41 4.2 29.9 1.0
N B:ARG188 4.4 27.3 1.0
C3 B:OYF403 4.5 34.6 1.0
O B:HOH547 4.5 24.2 1.0
N B:MET165 4.6 21.6 1.0
CA B:MET165 4.6 23.0 1.0
SD B:MET165 4.7 44.4 1.0
N B:ASP187 4.7 24.3 1.0
CZ B:PHE181 4.7 22.9 1.0
O B:ASP187 4.7 27.7 1.0
O B:VAL186 4.7 25.3 1.0
CA B:HIS164 4.7 21.1 1.0
CB B:HIS41 4.8 26.8 1.0
CD2 B:HIS164 4.8 21.7 1.0
CG B:ASP187 4.9 25.9 1.0
CE1 B:HIS41 4.9 33.5 1.0
CG B:HIS164 4.9 22.2 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 01:28:24 2025

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