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Chlorine in PDB 7ggs: 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 Edg-Med-0E5AFE9D-1 (Mpro-X12696)

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 Edg-Med-0E5AFE9D-1 (Mpro-X12696)

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 Edg-Med-0E5AFE9D-1 (Mpro-X12696):
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 Edg-Med-0E5AFE9D-1 (Mpro-X12696), PDB code: 7ggs 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) 54.61 / 1.49
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.04, 52.58, 44.58, 90, 102.88, 90
R / Rfree (%) 19 / 22

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 Edg-Med-0E5AFE9D-1 (Mpro-X12696) (pdb code 7ggs). 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 Edg-Med-0E5AFE9D-1 (Mpro-X12696), PDB code: 7ggs:

Chlorine binding site 1 out of 1 in 7ggs

Go back to Chlorine Binding Sites List in 7ggs
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 Edg-Med-0E5AFE9D-1 (Mpro-X12696)


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 Edg-Med-0E5AFE9D-1 (Mpro-X12696) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:25.2
occ:0.74
CL A:P7R404 0.0 25.2 0.7
C13 A:P7R404 1.7 25.6 0.7
C14 A:P7R404 2.7 25.4 0.7
C12 A:P7R404 2.7 26.1 0.7
CB A:ASP187 3.2 17.9 1.0
ND1 A:HIS41 3.3 22.9 1.0
CA A:ASP187 3.4 18.5 1.0
O A:HIS164 3.5 18.2 1.0
CE1 A:HIS41 3.7 23.0 1.0
CB A:MET165 3.7 20.4 1.0
CB A:HIS164 3.9 16.9 1.0
C A:HIS164 3.9 17.6 1.0
C11 A:P7R404 4.0 26.4 0.7
C15 A:P7R404 4.0 25.8 0.7
C A:ASP187 4.1 19.9 1.0
O A:HOH602 4.1 16.8 1.0
SD A:MET165 4.1 32.3 1.0
CG A:HIS41 4.2 20.7 1.0
CG A:MET165 4.2 25.1 1.0
CE A:MET49 4.2 29.3 1.0
CA A:MET165 4.4 18.4 1.0
C10 A:P7R404 4.5 26.4 0.7
N A:MET165 4.5 17.6 1.0
CA A:HIS164 4.5 17.1 1.0
O A:ASP187 4.5 19.5 1.0
CZ A:PHE181 4.6 18.1 1.0
N A:ARG188 4.6 20.8 1.0
CG A:ASP187 4.6 18.7 1.0
ND1 A:HIS164 4.6 18.4 1.0
NE2 A:HIS41 4.7 23.0 1.0
N A:ASP187 4.7 19.1 1.0
CB A:HIS41 4.7 19.0 1.0
CG A:HIS164 4.8 18.0 1.0
CD2 A:HIS41 4.9 22.1 1.0
O A:VAL186 4.9 21.3 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 01:27:01 2025

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