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Chlorine in PDB 7gbm: 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 Jan-Ghe-83B26C96-3 (Mpro-X10377)

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 Jan-Ghe-83B26C96-3 (Mpro-X10377)

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 Jan-Ghe-83B26C96-3 (Mpro-X10377):
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 Jan-Ghe-83B26C96-3 (Mpro-X10377), PDB code: 7gbm 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) 55.92 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.991, 53.513, 44.48, 90, 101.15, 90
R / Rfree (%) 17.9 / 21.5

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 Jan-Ghe-83B26C96-3 (Mpro-X10377) (pdb code 7gbm). 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 Jan-Ghe-83B26C96-3 (Mpro-X10377), PDB code: 7gbm:

Chlorine binding site 1 out of 1 in 7gbm

Go back to Chlorine Binding Sites List in 7gbm
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 Jan-Ghe-83B26C96-3 (Mpro-X10377)


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 Jan-Ghe-83B26C96-3 (Mpro-X10377) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:34.2
occ:0.58
 CL A:KX9404 0.0 34.2 0.6
C15 A:KX9404 1.7 33.6 0.6
C16 A:KX9404 2.7 33.1 0.6
C14 A:KX9404 2.7 33.3 0.6
CB A:ASP187 3.0 24.3 1.0
CA A:ASP187 3.2 24.6 1.0
ND1 A:HIS41 3.5 28.8 1.0
CB A:MET165 3.6 26.7 1.0
SD A:MET165 3.7 45.8 1.0
C A:ASP187 3.7 25.9 1.0
O A:HIS164 3.8 21.5 1.0
CG A:MET165 3.9 31.4 1.0
C13 A:KX9404 4.0 33.3 0.6
C11 A:KX9404 4.0 33.1 0.6
CE1 A:HIS41 4.0 28.9 1.0
CB A:HIS164 4.1 18.9 1.0
O A:ASP187 4.2 25.9 1.0
C A:HIS164 4.2 21.0 1.0
CE A:MET49 4.2 41.5 1.0
N A:ARG188 4.2 27.1 1.0
O A:HOH589 4.3 18.1 1.0
CG A:HIS41 4.4 26.8 1.0
CG A:ASP187 4.4 25.1 1.0
C12 A:KX9404 4.5 33.1 0.6
N A:ASP187 4.5 24.5 1.0
CZ A:PHE181 4.5 23.4 1.0
N A:MET165 4.7 22.5 1.0
CA A:MET165 4.7 24.3 1.0
CB A:HIS41 4.7 24.1 1.0
O A:VAL186 4.7 26.5 1.0
CA A:HIS164 4.8 19.2 1.0
ND1 A:HIS164 4.8 21.0 1.0
OD2 A:ASP187 4.9 27.4 1.0
CG A:HIS164 5.0 19.5 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 01:20:02 2025

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