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Chlorine in PDB 7ge3: 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 Try-Uni-714A760B-3 (Mpro-X11317)

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 Try-Uni-714A760B-3 (Mpro-X11317)

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 Try-Uni-714A760B-3 (Mpro-X11317):
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 Try-Uni-714A760B-3 (Mpro-X11317), PDB code: 7ge3 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) 56.00 / 1.27
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.023, 53.541, 44.156, 90, 100.81, 90
R / Rfree (%) 16.6 / 19.2

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 Try-Uni-714A760B-3 (Mpro-X11317) (pdb code 7ge3). 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 Try-Uni-714A760B-3 (Mpro-X11317), PDB code: 7ge3:

Chlorine binding site 1 out of 1 in 7ge3

Go back to Chlorine Binding Sites List in 7ge3
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 Try-Uni-714A760B-3 (Mpro-X11317)


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 Try-Uni-714A760B-3 (Mpro-X11317) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:16.3
occ:1.00
CL A:N5L403 0.0 16.3 1.0
C12 A:N5L403 1.7 15.2 1.0
C13 A:N5L403 2.7 15.0 1.0
C11 A:N5L403 2.7 15.4 1.0
CB A:ASP187 3.2 12.4 1.0
ND1 A:HIS41 3.3 14.0 1.0
CA A:ASP187 3.6 13.4 1.0
O A:HIS164 3.8 12.3 1.0
CB A:MET165 3.8 15.7 1.0
CE1 A:HIS41 3.8 14.0 1.0
SD A:MET165 3.9 21.6 1.0
C10 A:N5L403 4.0 15.8 1.0
C8 A:N5L403 4.0 14.6 1.0
O A:HOH641 4.0 11.6 1.0
C A:ASP187 4.0 14.2 1.0
CG A:HIS41 4.1 13.6 1.0
CB A:HIS164 4.1 10.7 1.0
CG A:MET165 4.1 17.7 1.0
CE A:MET49 4.2 24.5 1.0
C A:HIS164 4.2 11.6 1.0
O A:ASP187 4.4 14.0 1.0
N A:ARG188 4.5 15.7 1.0
C9 A:N5L403 4.5 15.2 1.0
CB A:HIS41 4.6 12.9 1.0
CG A:ASP187 4.6 12.0 1.0
NE2 A:HIS41 4.6 14.2 1.0
ND1 A:HIS164 4.7 10.3 1.0
CA A:HIS164 4.8 11.1 1.0
CD2 A:HIS41 4.8 14.0 1.0
CA A:MET165 4.8 13.7 1.0
N A:MET165 4.8 12.7 1.0
CZ A:PHE181 4.8 11.1 1.0
N A:ASP187 4.9 13.1 1.0
OH A:TYR54 4.9 12.1 1.0
CG A:HIS164 4.9 10.5 1.0
OD2 A:ASP187 5.0 11.6 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: Thu Dec 28 02:36:22 2023

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