Chlorine in PDB 7gjk: 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 Ral-Tha-4AA06B95-7 (Mpro-P0578)

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 Ral-Tha-4AA06B95-7 (Mpro-P0578)

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 Ral-Tha-4AA06B95-7 (Mpro-P0578):
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 Ral-Tha-4AA06B95-7 (Mpro-P0578), PDB code: 7gjk 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) 71.72 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.17, 99.54, 103.44, 90, 90, 90
R / Rfree (%) 24.1 / 29

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 Ral-Tha-4AA06B95-7 (Mpro-P0578) (pdb code 7gjk). 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 Ral-Tha-4AA06B95-7 (Mpro-P0578), PDB code: 7gjk:

Chlorine binding site 1 out of 1 in 7gjk

Go back to Chlorine Binding Sites List in 7gjk
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 Ral-Tha-4AA06B95-7 (Mpro-P0578)


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 Ral-Tha-4AA06B95-7 (Mpro-P0578) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:40.5
occ:0.70
 CL A:QOU404 0.0 40.5 0.7
C9 A:QOU404 1.7 40.6 0.7
C10 A:QOU404 2.7 40.4 0.7
C8 A:QOU404 2.7 40.8 0.7
CB A:ASP187 3.3 46.4 1.0
CA A:ASP187 3.3 46.4 1.0
CD2 A:HIS41 3.5 49.2 1.0
CB A:MET165 3.5 44.6 1.0
O A:HIS164 3.6 41.0 1.0
SD A:MET165 3.7 57.7 1.0
CG A:MET165 3.9 49.1 1.0
C A:ASP187 4.0 47.6 1.0
C7 A:QOU404 4.0 40.8 0.7
C11 A:QOU404 4.0 40.4 0.7
C A:HIS164 4.0 40.1 1.0
NE2 A:HIS41 4.1 50.8 1.0
CB A:HIS164 4.1 37.4 1.0
CE A:MET49 4.3 66.5 1.0
CG A:HIS41 4.4 47.9 1.0
N A:ARG188 4.4 48.7 1.0
N A:MET165 4.5 40.8 1.0
CA A:MET165 4.5 42.9 1.0
C6 A:QOU404 4.5 40.5 0.7
O A:ASP187 4.5 47.5 1.0
O A:VAL186 4.5 47.0 1.0
CZ A:PHE181 4.5 42.7 1.0
N A:ASP187 4.6 46.6 1.0
O A:HOH512 4.7 25.6 1.0
CA A:HIS164 4.7 38.3 1.0
CG A:ASP187 4.8 48.7 1.0
CB A:HIS41 4.9 44.7 1.0
CD2 A:HIS164 4.9 37.1 1.0
CG A:HIS164 4.9 37.0 1.0
C A:VAL186 5.0 47.0 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 21:41:21 2024

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