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Chlorine in PDB 7gbb: 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 Dan-Lon-A5FC619E-3 (Mpro-X10306)

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 Dan-Lon-A5FC619E-3 (Mpro-X10306)

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 Dan-Lon-A5FC619E-3 (Mpro-X10306):
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 Dan-Lon-A5FC619E-3 (Mpro-X10306), PDB code: 7gbb 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) 55.87 / 1.74
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.932, 53.546, 44.334, 90, 101.24, 90
R / Rfree (%) 19.6 / 23.5

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 Dan-Lon-A5FC619E-3 (Mpro-X10306) (pdb code 7gbb). 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 Dan-Lon-A5FC619E-3 (Mpro-X10306), PDB code: 7gbb:

Chlorine binding site 1 out of 1 in 7gbb

Go back to Chlorine Binding Sites List in 7gbb
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 Dan-Lon-A5FC619E-3 (Mpro-X10306)


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 Dan-Lon-A5FC619E-3 (Mpro-X10306) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:41.8
occ:0.72
 CL A:KSI1001 0.0 41.8 0.7
C13 A:KSI1001 1.7 40.5 0.7
C14 A:KSI1001 2.7 39.5 0.7
C12 A:KSI1001 2.7 40.1 0.7
CA A:ASP187 3.2 22.5 1.0
CB A:ASP187 3.3 20.7 1.0
SD A:MET165 3.3 42.9 1.0
C A:ASP187 3.5 24.3 1.0
CB A:MET165 3.7 23.4 1.0
ND1 A:HIS41 3.7 25.9 1.0
N A:ARG188 3.8 26.7 1.0
O A:HIS164 3.8 20.4 1.0
CG A:MET165 4.0 28.2 1.0
C11 A:KSI1001 4.0 39.6 0.7
C9 A:KSI1001 4.0 38.3 0.7
O A:ASP187 4.1 23.8 1.0
CE1 A:HIS41 4.2 26.2 1.0
CE A:MET49 4.4 55.0 1.0
C A:HIS164 4.4 18.9 1.0
C10 A:KSI1001 4.5 38.8 0.7
N A:ASP187 4.5 22.8 1.0
O A:VAL186 4.5 24.4 1.0
CB A:HIS164 4.6 15.6 1.0
CG A:HIS41 4.6 23.7 1.0
CA A:ARG188 4.7 29.4 1.0
CG A:ASP187 4.7 21.5 1.0
CZ A:PHE181 4.8 21.5 1.0
CA A:MET165 4.8 21.1 1.0
O A:HOH1224 4.8 22.2 1.0
O A:ARG188 4.8 31.9 1.0
N A:MET165 4.9 19.5 1.0
CB A:HIS41 4.9 21.8 1.0
CE A:MET165 4.9 41.7 1.0
C A:ARG188 5.0 32.0 1.0
C A:VAL186 5.0 23.4 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 01:19:39 2025

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