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Chlorine in PDB 7gg4: 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 Jag-Ucb-52B62A6F-11 (Mpro-X12136)

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 Jag-Ucb-52B62A6F-11 (Mpro-X12136)

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 Jag-Ucb-52B62A6F-11 (Mpro-X12136):
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 Jag-Ucb-52B62A6F-11 (Mpro-X12136), PDB code: 7gg4 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) 55.21 / 1.57
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.12, 53.112, 44.462, 90, 102.56, 90
R / Rfree (%) 22.1 / 25.9

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 Jag-Ucb-52B62A6F-11 (Mpro-X12136) (pdb code 7gg4). 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 Jag-Ucb-52B62A6F-11 (Mpro-X12136), PDB code: 7gg4:

Chlorine binding site 1 out of 1 in 7gg4

Go back to Chlorine Binding Sites List in 7gg4
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 Jag-Ucb-52B62A6F-11 (Mpro-X12136)


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 Jag-Ucb-52B62A6F-11 (Mpro-X12136) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:39.0
occ:0.68
 CL A:OPU404 0.0 39.0 0.7
C14 A:OPU404 1.7 38.3 0.7
C15 A:OPU404 2.7 37.8 0.7
C13 A:OPU404 2.7 38.2 0.7
ND1 A:HIS41 3.1 28.8 1.0
O A:HIS164 3.3 24.5 1.0
CB A:ASP187 3.4 21.7 1.0
CE1 A:HIS41 3.5 29.5 1.0
CA A:ASP187 3.7 22.6 1.0
CG A:HIS41 3.8 26.3 1.0
C A:HIS164 4.0 22.6 1.0
CE A:MET49 4.0 38.6 1.0
SD A:MET165 4.0 38.2 1.0
C12 A:OPU404 4.0 38.0 0.7
C16 A:OPU404 4.0 37.5 0.7
CB A:HIS164 4.0 18.7 1.0
O A:HOH581 4.1 22.4 1.0
CG A:MET165 4.2 30.6 1.0
C A:ASP187 4.2 24.1 1.0
CB A:MET165 4.2 25.1 1.0
CB A:HIS41 4.3 22.4 1.0
NE2 A:HIS41 4.4 29.6 1.0
C11 A:OPU404 4.5 37.7 0.7
CD2 A:HIS41 4.5 27.7 1.0
O A:ASP187 4.5 23.8 1.0
CA A:HIS164 4.5 19.6 1.0
CA A:MET165 4.6 23.2 1.0
N A:MET165 4.6 21.9 1.0
ND1 A:HIS164 4.7 19.0 1.0
CG A:ASP187 4.7 22.8 1.0
N A:ARG188 4.8 25.6 1.0
CZ A:PHE181 4.8 21.6 1.0
CG A:HIS164 4.9 17.9 1.0
OH A:TYR54 4.9 25.1 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: Mon Jul 29 21:24:27 2024

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