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Bromine in PDB 7ge9: 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-83B26C96-12 (Mpro-X11368)

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-83B26C96-12 (Mpro-X11368)

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-83B26C96-12 (Mpro-X11368):
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-83B26C96-12 (Mpro-X11368), PDB code: 7ge9 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) 55.95 / 1.49
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.924, 53.584, 44.313, 90, 100.82, 90
R / Rfree (%) 16.8 / 20.6

Bromine Binding Sites:

The binding sites of Bromine 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-83B26C96-12 (Mpro-X11368) (pdb code 7ge9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine 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-83B26C96-12 (Mpro-X11368), PDB code: 7ge9:

Bromine binding site 1 out of 1 in 7ge9

Go back to Bromine Binding Sites List in 7ge9
Bromine 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-83B26C96-12 (Mpro-X11368)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-83B26C96-12 (Mpro-X11368) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br404

b:26.8
occ:0.90
 BR A:NB6404 0.0 26.8 0.9
C12 A:NB6404 1.9 22.3 0.9
C13 A:NB6404 2.8 21.4 0.9
C11 A:NB6404 2.8 22.6 0.9
CB A:ASP187 3.3 15.0 1.0
ND1 A:HIS41 3.3 18.0 1.0
CA A:ASP187 3.6 16.0 1.0
O A:HIS164 3.7 14.8 1.0
CE1 A:HIS41 3.8 18.1 1.0
O A:HOH599 3.9 14.0 1.0
CB A:MET165 4.0 17.7 1.0
C A:ASP187 4.0 16.7 1.0
SD A:MET165 4.0 23.2 1.0
CG A:HIS41 4.0 17.3 1.0
CE A:MET49 4.1 30.5 1.0
C10 A:NB6404 4.1 21.7 0.9
C8 A:NB6404 4.1 20.3 0.9
CB A:HIS164 4.2 12.5 1.0
C A:HIS164 4.3 14.0 1.0
CG A:MET165 4.4 19.9 1.0
CB A:HIS41 4.4 16.5 1.0
N A:ARG188 4.5 18.6 1.0
O A:ASP187 4.5 16.5 1.0
NE2 A:HIS41 4.6 18.2 1.0
CG A:ASP187 4.6 14.8 1.0
C9 A:NB6404 4.6 20.9 0.9
CD2 A:HIS41 4.7 18.1 1.0
ND1 A:HIS164 4.7 12.2 1.0
CA A:MET165 4.8 16.1 1.0
CA A:HIS164 4.8 13.3 1.0
OH A:TYR54 4.8 14.8 1.0
N A:MET165 4.9 15.1 1.0
N A:ASP187 4.9 15.8 1.0
CZ A:PHE181 4.9 13.9 1.0
OD2 A:ASP187 5.0 15.0 1.0
CG A:HIS164 5.0 12.2 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 Jul 11 03:57:06 2024

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