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Chlorine in PDB 7gd6: 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 Bar-Com-0F94FC3D-38 (Mpro-X10888)

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 Bar-Com-0F94FC3D-38 (Mpro-X10888)

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 Bar-Com-0F94FC3D-38 (Mpro-X10888):
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 Bar-Com-0F94FC3D-38 (Mpro-X10888), PDB code: 7gd6 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) 55.91 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.1, 53.558, 44.468, 90, 101.5, 90
R / Rfree (%) 18.6 / 21.1

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 Bar-Com-0F94FC3D-38 (Mpro-X10888) (pdb code 7gd6). 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 Bar-Com-0F94FC3D-38 (Mpro-X10888), PDB code: 7gd6:

Chlorine binding site 1 out of 1 in 7gd6

Go back to Chlorine Binding Sites List in 7gd6
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 Bar-Com-0F94FC3D-38 (Mpro-X10888)


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 Bar-Com-0F94FC3D-38 (Mpro-X10888) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:23.7
occ:0.56
 CL A:M0G404 0.0 23.7 0.6
C14 A:M0G404 1.7 23.2 0.6
C15 A:M0G404 2.7 22.5 0.6
C13 A:M0G404 2.7 23.0 0.6
CB A:ASP187 3.2 19.9 1.0
ND1 A:HIS41 3.4 26.7 1.0
CA A:ASP187 3.4 20.8 1.0
C A:ASP187 3.8 22.2 1.0
O A:HIS164 3.8 20.3 1.0
CE A:MET49 3.8 35.7 1.0
CE1 A:HIS41 3.9 27.0 1.0
CB A:MET165 3.9 22.8 1.0
C12 A:M0G404 4.0 23.1 0.6
C10 A:M0G404 4.0 22.5 0.6
CG A:HIS41 4.0 24.1 1.0
SD A:MET165 4.1 39.4 1.0
O A:ASP187 4.1 22.5 1.0
O A:HOH605 4.2 22.4 1.0
N A:ARG188 4.2 23.0 1.0
CB A:HIS164 4.4 18.1 1.0
C A:HIS164 4.4 19.2 1.0
CB A:HIS41 4.4 21.6 1.0
CG A:MET165 4.5 27.9 1.0
C11 A:M0G404 4.5 22.9 0.6
CG A:ASP187 4.6 21.6 1.0
NE2 A:HIS41 4.7 27.3 1.0
OH A:TYR54 4.7 24.0 1.0
CD2 A:HIS41 4.8 25.6 1.0
N A:ASP187 4.8 20.6 1.0
CA A:MET165 5.0 20.6 1.0
ND1 A:HIS164 5.0 19.3 1.0
CZ A:PHE181 5.0 19.8 1.0
CA A:HIS164 5.0 18.1 1.0
OD2 A:ASP187 5.0 22.0 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 01:21:17 2025

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