Chlorine in PDB 7ghg: 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 Dav-Cri-3EDB475E-4 (Mpro-X3324)

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 Dav-Cri-3EDB475E-4 (Mpro-X3324)

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 Dav-Cri-3EDB475E-4 (Mpro-X3324):
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 Dav-Cri-3EDB475E-4 (Mpro-X3324), PDB code: 7ghg 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) 56.05 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.157, 53.659, 44.229, 90, 100.87, 90
R / Rfree (%) 17.9 / 20.9

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 Dav-Cri-3EDB475E-4 (Mpro-X3324) (pdb code 7ghg). 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 Dav-Cri-3EDB475E-4 (Mpro-X3324), PDB code: 7ghg:

Chlorine binding site 1 out of 1 in 7ghg

Go back to Chlorine Binding Sites List in 7ghg
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 Dav-Cri-3EDB475E-4 (Mpro-X3324)


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 Dav-Cri-3EDB475E-4 (Mpro-X3324) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:27.3
occ:0.88
 CL1 A:Q691001 0.0 27.3 0.9
C8 A:Q691001 1.7 27.9 0.9
C9 A:Q691001 2.7 28.6 0.9
C7 A:Q691001 2.7 28.5 0.9
CB A:ASP187 3.1 14.5 1.0
CA A:ASP187 3.4 15.1 1.0
ND1 A:HIS41 3.5 21.4 1.0
O A:HIS164 3.7 13.8 1.0
C A:ASP187 3.7 16.1 1.0
SD A:MET165 3.8 24.8 1.0
CB A:MET165 3.8 16.4 1.0
CE1 A:HIS41 3.9 22.1 1.0
C6 A:Q691001 4.0 29.0 0.9
C4 A:Q691001 4.0 29.7 0.9
CE A:MET49 4.0 27.9 1.0
O A:HOH1254 4.2 16.3 1.0
N A:ARG188 4.2 16.7 1.0
CG A:HIS41 4.2 18.7 1.0
O A:ASP187 4.2 16.7 1.0
CB A:HIS164 4.2 11.9 1.0
CG A:MET165 4.3 19.7 1.0
C A:HIS164 4.3 13.4 1.0
C5 A:Q691001 4.5 29.4 0.9
CG A:ASP187 4.5 15.3 1.0
CB A:HIS41 4.6 16.1 1.0
N A:ASP187 4.7 15.8 1.0
OH A:TYR54 4.8 16.9 1.0
NE2 A:HIS41 4.8 21.6 1.0
CA A:HIS164 4.8 12.6 1.0
ND1 A:HIS164 4.9 12.7 1.0
CZ A:PHE181 4.9 13.9 1.0
CA A:MET165 4.9 14.1 1.0
N A:MET165 4.9 13.0 1.0
CD2 A:HIS41 4.9 20.3 1.0
OD2 A:ASP187 4.9 17.0 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: Mon Jul 29 21:27:06 2024

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