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Chlorine in PDB 7gei: 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 Pet-Unk-8DF914D1-2 (Mpro-X11454)

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 Pet-Unk-8DF914D1-2 (Mpro-X11454)

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 Pet-Unk-8DF914D1-2 (Mpro-X11454):
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 Pet-Unk-8DF914D1-2 (Mpro-X11454), PDB code: 7gei 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) 55.81 / 1.69
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.873, 53.487, 44.786, 90, 101.4, 90
R / Rfree (%) 19.4 / 23.2

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 Pet-Unk-8DF914D1-2 (Mpro-X11454) (pdb code 7gei). 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 Pet-Unk-8DF914D1-2 (Mpro-X11454), PDB code: 7gei:

Chlorine binding site 1 out of 1 in 7gei

Go back to Chlorine Binding Sites List in 7gei
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 Pet-Unk-8DF914D1-2 (Mpro-X11454)


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 Pet-Unk-8DF914D1-2 (Mpro-X11454) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:32.7
occ:0.72
 CL A:NM0404 0.0 32.7 0.7
C A:NM0404 1.7 32.3 0.7
C14 A:NM0404 2.7 31.8 0.7
C1 A:NM0404 2.7 32.6 0.7
CB A:ASP187 3.2 22.5 1.0
ND1 A:HIS41 3.3 26.8 1.0
CA A:ASP187 3.4 24.0 1.0
CE1 A:HIS41 3.7 27.2 1.0
O A:HIS164 3.7 21.8 1.0
CB A:MET165 3.8 25.7 1.0
SD A:MET165 3.9 45.9 1.0
C A:ASP187 3.9 25.3 1.0
C2 A:NM0404 4.0 32.6 0.7
C4 A:NM0404 4.0 31.6 0.7
CG A:HIS41 4.0 24.9 1.0
O A:HOH600 4.2 22.8 1.0
CG A:MET165 4.2 31.9 1.0
CB A:HIS164 4.3 19.1 1.0
C A:HIS164 4.3 21.1 1.0
CE A:MET49 4.3 47.2 1.0
O A:ASP187 4.3 25.4 1.0
N A:ARG188 4.5 26.8 1.0
CB A:HIS41 4.5 22.8 1.0
C3 A:NM0404 4.5 32.2 0.7
NE2 A:HIS41 4.5 27.0 1.0
CG A:ASP187 4.6 23.4 1.0
CD2 A:HIS41 4.7 26.1 1.0
N A:ASP187 4.7 24.1 1.0
CZ A:PHE181 4.8 22.3 1.0
CA A:MET165 4.8 23.6 1.0
N A:MET165 4.8 21.3 1.0
ND1 A:HIS164 4.8 19.0 1.0
OH A:TYR54 4.9 27.2 1.0
CA A:HIS164 4.9 19.4 1.0
OD2 A:ASP187 5.0 22.9 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 01:22:58 2025

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