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Chlorine in PDB 7gjj: 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 Lon-Wei-9739A092-9 (Mpro-P0394)

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 Lon-Wei-9739A092-9 (Mpro-P0394)

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 Lon-Wei-9739A092-9 (Mpro-P0394):
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 Lon-Wei-9739A092-9 (Mpro-P0394), PDB code: 7gjj 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) 56.49 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.45, 99.42, 103.36, 90, 90, 90
R / Rfree (%) 23.4 / 26.7

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 Lon-Wei-9739A092-9 (Mpro-P0394) (pdb code 7gjj). 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 Lon-Wei-9739A092-9 (Mpro-P0394), PDB code: 7gjj:

Chlorine binding site 1 out of 1 in 7gjj

Go back to Chlorine Binding Sites List in 7gjj
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 Lon-Wei-9739A092-9 (Mpro-P0394)


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 Lon-Wei-9739A092-9 (Mpro-P0394) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:43.2
occ:0.75
 CL A:QOO403 0.0 43.2 0.8
C21 A:QOO403 1.7 42.6 0.8
C20 A:QOO403 2.7 41.5 0.8
C22 A:QOO403 2.7 43.2 0.8
CA A:ASP187 3.4 31.3 1.0
CB A:ASP187 3.5 30.3 1.0
CD2 A:HIS41 3.6 34.9 1.0
C A:ASP187 3.7 32.8 1.0
SD A:MET165 3.8 47.1 1.0
C8 A:QOO403 4.0 40.4 0.8
C6 A:QOO403 4.0 43.5 0.8
CB A:MET165 4.0 31.0 1.0
N A:ARG188 4.1 33.2 1.0
NE2 A:HIS41 4.1 36.6 1.0
CG A:HIS41 4.1 33.9 1.0
O A:ASP187 4.2 33.4 1.0
O A:HIS164 4.2 28.0 1.0
CG A:MET165 4.5 34.8 1.0
C7 A:QOO403 4.5 42.2 0.8
CE A:MET49 4.5 64.0 1.0
CB A:HIS41 4.5 31.2 1.0
O A:VAL186 4.7 32.2 1.0
C A:HIS164 4.7 28.0 1.0
N A:ASP187 4.7 31.2 1.0
CE1 A:HIS41 4.8 36.6 1.0
ND1 A:HIS41 4.8 35.9 1.0
CB A:HIS164 4.8 26.9 1.0
CG A:ASP187 4.9 31.0 1.0
O A:HOH539 4.9 26.0 1.0
O A:ARG188 5.0 34.4 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 01:39:39 2025

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