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Chlorine in PDB 7gb5: 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-0DA5AD92-2 (Mpro-X10201)

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-0DA5AD92-2 (Mpro-X10201)

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-0DA5AD92-2 (Mpro-X10201):
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-0DA5AD92-2 (Mpro-X10201), PDB code: 7gb5 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) 54.94 / 1.26
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.692, 52.704, 44.356, 90, 102.84, 90
R / Rfree (%) 16.3 / 19.5

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 Edg-Med-0DA5AD92-2 (Mpro-X10201) (pdb code 7gb5). 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-0DA5AD92-2 (Mpro-X10201), PDB code: 7gb5:

Chlorine binding site 1 out of 1 in 7gb5

Go back to Chlorine Binding Sites List in 7gb5
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-0DA5AD92-2 (Mpro-X10201)


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-0DA5AD92-2 (Mpro-X10201) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:12.6
occ:0.60
CL A:KOI1001 0.0 12.6 0.6
C A:KOI1001 1.7 11.8 0.6
C12 A:KOI1001 2.7 11.6 0.6
C1 A:KOI1001 2.7 12.0 0.6
CB A:ASP187 3.2 14.1 1.0
ND1 A:HIS41 3.3 15.0 1.0
CA A:ASP187 3.5 14.7 1.0
O A:HIS164 3.6 13.2 1.0
CE1 A:HIS41 3.7 14.9 1.0
SD A:MET165 3.9 22.2 1.0
CB A:MET165 3.9 16.6 1.0
C2 A:KOI1001 4.0 11.8 0.6
C4 A:KOI1001 4.0 11.2 0.6
C A:ASP187 4.0 15.2 1.0
O A:HOH1195 4.0 12.5 1.0
CE A:MET49 4.1 24.7 1.0
CB A:HIS164 4.1 11.8 1.0
CG A:HIS41 4.1 14.4 1.0
C A:HIS164 4.2 12.8 1.0
CG A:MET165 4.2 18.3 1.0
N A:ARG188 4.5 16.5 1.0
C3 A:KOI1001 4.5 11.5 0.6
O A:ASP187 4.5 14.9 1.0
CB A:HIS41 4.6 14.0 1.0
CG A:ASP187 4.6 13.6 1.0
NE2 A:HIS41 4.6 15.3 1.0
CA A:MET165 4.7 14.9 1.0
CA A:HIS164 4.7 12.2 1.0
ND1 A:HIS164 4.7 11.5 1.0
N A:ASP187 4.8 14.4 1.0
CZ A:PHE181 4.8 12.0 1.0
N A:MET165 4.8 14.0 1.0
CD2 A:HIS41 4.8 14.9 1.0
CG A:HIS164 4.9 11.4 1.0
OD2 A:ASP187 5.0 13.1 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 01:19:20 2025

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