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Chlorine in PDB 7gjp: 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 Alp-Pos-FE871B40-11 (Mpro-P0626)

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 Alp-Pos-FE871B40-11 (Mpro-P0626)

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 Alp-Pos-FE871B40-11 (Mpro-P0626):
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 Alp-Pos-FE871B40-11 (Mpro-P0626), PDB code: 7gjp 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 (°) 67.281, 98.632, 103.141, 90, 90, 90
R / Rfree (%) 23.5 / 28.1

Other elements in 7gjp:

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 Alp-Pos-FE871B40-11 (Mpro-P0626) also contains other interesting chemical elements:

Fluorine (F) 1 atom

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 Alp-Pos-FE871B40-11 (Mpro-P0626) (pdb code 7gjp). 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 Alp-Pos-FE871B40-11 (Mpro-P0626), PDB code: 7gjp:

Chlorine binding site 1 out of 1 in 7gjp

Go back to Chlorine Binding Sites List in 7gjp
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 Alp-Pos-FE871B40-11 (Mpro-P0626)


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 Alp-Pos-FE871B40-11 (Mpro-P0626) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:57.3
occ:1.00
 CL A:QPQ404 0.0 57.3 1.0
C7 A:QPQ404 1.7 57.8 1.0
C8 A:QPQ404 2.7 57.7 1.0
C6 A:QPQ404 2.7 58.3 1.0
F A:QPQ404 2.9 58.4 1.0
CD2 A:HIS41 3.3 44.2 1.0
CB A:ASP187 3.5 43.5 1.0
O A:HIS164 3.6 35.9 1.0
CA A:ASP187 3.7 43.6 1.0
CG A:MET165 3.7 45.0 1.0
NE2 A:HIS41 3.9 45.6 1.0
CB A:MET165 3.9 39.3 1.0
SD A:MET165 3.9 57.1 1.0
CE A:MET165 4.0 59.2 1.0
C5 A:QPQ404 4.0 58.4 1.0
C9 A:QPQ404 4.0 57.7 1.0
CG A:HIS41 4.0 43.4 1.0
C A:ASP187 4.2 44.6 1.0
C A:HIS164 4.2 35.5 1.0
CB A:HIS164 4.4 33.5 1.0
CE A:MET49 4.4 77.1 1.0
C4 A:QPQ404 4.5 58.2 1.0
CB A:HIS41 4.5 41.2 1.0
O A:ASP187 4.6 45.3 1.0
O A:HOH523 4.6 27.4 1.0
CA A:MET165 4.6 37.4 1.0
CE1 A:HIS41 4.7 45.9 1.0
N A:MET165 4.7 35.8 1.0
N A:ARG188 4.8 45.2 1.0
ND1 A:HIS41 4.8 45.4 1.0
CA A:HIS164 4.9 33.9 1.0
CG A:ASP187 4.9 45.3 1.0
N A:ASP187 4.9 43.8 1.0
CZ A:PHE181 4.9 38.0 1.0
O A:VAL186 5.0 44.8 1.0
CD2 A:HIS164 5.0 33.7 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 01:40:25 2025

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