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Chlorine in PDB 7gjq: 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 Mat-Pos-78E1D523-1 (Mpro-P0627)

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 Mat-Pos-78E1D523-1 (Mpro-P0627)

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 Mat-Pos-78E1D523-1 (Mpro-P0627):
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 Mat-Pos-78E1D523-1 (Mpro-P0627), PDB code: 7gjq 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) 37.80 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.27, 98.92, 103.04, 90, 90, 90
R / Rfree (%) 23.4 / 27.1

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 Mat-Pos-78E1D523-1 (Mpro-P0627) (pdb code 7gjq). 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 Mat-Pos-78E1D523-1 (Mpro-P0627), PDB code: 7gjq:

Chlorine binding site 1 out of 1 in 7gjq

Go back to Chlorine Binding Sites List in 7gjq
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 Mat-Pos-78E1D523-1 (Mpro-P0627)


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 Mat-Pos-78E1D523-1 (Mpro-P0627) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:55.4
occ:0.80
 CL A:QQ6404 0.0 55.4 0.8
C A:QQ6404 1.7 55.7 0.8
C18 A:QQ6404 2.7 55.7 0.8
C1 A:QQ6404 2.7 55.9 0.8
CD2 A:HIS41 3.4 45.3 1.0
CB A:ASP187 3.4 43.0 1.0
CA A:ASP187 3.5 44.1 1.0
O A:HIS164 3.7 36.3 0.9
CB A:MET165 3.7 41.5 1.0
SD A:MET165 3.9 58.8 1.0
NE2 A:HIS41 3.9 46.8 1.0
C2 A:QQ6404 4.0 56.1 0.8
C A:ASP187 4.0 46.0 1.0
C17 A:QQ6404 4.0 55.6 0.8
CG A:HIS41 4.0 44.7 1.0
CE A:MET49 4.1 76.7 1.0
C A:HIS164 4.1 35.9 0.9
CG A:MET165 4.2 46.5 1.0
CB A:HIS164 4.2 32.9 0.9
C3 A:QQ6404 4.5 56.5 0.8
O A:ASP187 4.5 46.2 1.0
CB A:HIS41 4.5 41.4 1.0
N A:ARG188 4.5 47.2 1.0
O A:HOH536 4.6 30.9 1.0
CE A:MET165 4.6 60.5 1.0
N A:MET165 4.7 37.1 1.0
CA A:MET165 4.7 39.3 1.0
CE1 A:HIS41 4.7 47.3 1.0
N A:ASP187 4.7 44.1 1.0
CA A:HIS164 4.8 33.5 0.9
CZ A:PHE181 4.8 39.9 1.0
ND1 A:HIS41 4.8 47.0 1.0
CG A:ASP187 4.8 43.9 1.0
CD2 A:HIS164 4.8 32.3 0.9
O A:VAL186 4.9 45.5 1.0
CG A:HIS164 5.0 32.0 0.9

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 01:40:25 2025

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