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Chlorine in PDB 7ggj: 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-X12659)

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-X12659)

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-X12659):
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-X12659), PDB code: 7ggj 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) 55.90 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.948, 53.415, 44.456, 90, 101.17, 90
R / Rfree (%) 18.3 / 23.4

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-4F474D93-1 (Mpro-X12659) (pdb code 7ggj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was 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-X12659), PDB code: 7ggj:

Chlorine binding site 1 out of 1 in 7ggj

Go back to Chlorine Binding Sites List in 7ggj
Chlorine binding site 1 out of 1 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-X12659)


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-X12659) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:38.6
occ:0.70
 CL A:OYF404 0.0 38.6 0.7
C A:OYF404 1.7 38.3 0.7
C1 A:OYF404 2.7 37.9 0.7
C17 A:OYF404 2.7 38.3 0.7
CB A:ASP187 3.1 27.2 1.0
CA A:ASP187 3.3 28.5 1.0
ND1 A:HIS41 3.6 29.8 1.0
CB A:MET165 3.6 30.6 1.0
SD A:MET165 3.8 47.9 1.0
O A:HIS164 3.8 27.3 1.0
C A:ASP187 3.9 29.2 1.0
C16 A:OYF404 4.0 38.3 0.7
C2 A:OYF404 4.0 37.6 0.7
CE1 A:HIS41 4.0 29.9 1.0
CB A:HIS164 4.0 25.9 1.0
CG A:MET165 4.0 35.4 1.0
C A:HIS164 4.1 27.1 1.0
O A:HOH569 4.2 23.0 1.0
CE A:MET49 4.3 44.8 1.0
CA A:MET165 4.4 28.7 1.0
N A:ARG188 4.4 30.6 1.0
CG A:HIS41 4.4 28.0 1.0
N A:MET165 4.4 27.7 1.0
CZ A:PHE181 4.4 24.3 1.0
C3 A:OYF404 4.5 38.0 0.7
O A:ASP187 4.5 28.6 1.0
CG A:ASP187 4.5 27.2 1.0
N A:ASP187 4.5 29.3 1.0
CA A:HIS164 4.6 25.8 1.0
ND1 A:HIS164 4.6 28.6 1.0
CE A:MET165 4.7 47.2 1.0
O A:VAL186 4.7 31.3 1.0
CG A:HIS164 4.8 27.3 1.0
NE2 A:HIS41 4.9 30.1 1.0
CB A:HIS41 4.9 26.1 1.0
OD2 A:ASP187 4.9 28.7 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 01:26:29 2025

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