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Chlorine in PDB 7gf6: 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-F42F3716-6 (Mpro-X11564)

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-F42F3716-6 (Mpro-X11564)

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-F42F3716-6 (Mpro-X11564):
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-F42F3716-6 (Mpro-X11564), PDB code: 7gf6 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) 56.14 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 114.352, 53.599, 44.635, 90, 100.94, 90
R / Rfree (%) 18.3 / 21.9

Other elements in 7gf6:

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-F42F3716-6 (Mpro-X11564) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

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-F42F3716-6 (Mpro-X11564) (pdb code 7gf6). 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-F42F3716-6 (Mpro-X11564), PDB code: 7gf6:

Chlorine binding site 1 out of 1 in 7gf6

Go back to Chlorine Binding Sites List in 7gf6
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-F42F3716-6 (Mpro-X11564)


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-F42F3716-6 (Mpro-X11564) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:29.1
occ:0.94
CL A:O3I404 0.0 29.1 0.9
C9 A:O3I404 1.7 26.3 0.9
C10 A:O3I404 2.7 24.7 0.9
C8 A:O3I404 2.7 25.4 0.9
CE A:MET49 2.9 43.9 1.0
C A:ASP187 3.2 17.9 1.0
CA A:ASP187 3.4 16.7 1.0
O A:ASP187 3.4 17.6 1.0
CB A:ASP187 3.4 16.3 1.0
N A:ARG188 3.6 19.0 1.0
ND1 A:HIS41 3.8 18.9 1.0
C11 A:O3I404 4.0 23.6 0.9
C7 A:O3I404 4.0 24.5 0.9
CG A:HIS41 4.1 17.1 1.0
CB A:HIS41 4.1 15.5 1.0
OH A:TYR54 4.2 17.8 1.0
SD A:MET165 4.2 24.4 1.0
SD A:MET49 4.3 45.4 1.0
CA A:ARG188 4.3 20.7 1.0
C20 A:O3I404 4.5 23.7 0.9
CE1 A:HIS41 4.5 18.9 1.0
C A:ARG188 4.7 20.4 1.0
CG A:ASP187 4.7 17.1 1.0
CB A:MET165 4.8 18.0 1.0
O A:HOH638 4.8 14.5 1.0
N A:ASP187 4.8 16.9 1.0
CD2 A:HIS41 4.8 18.3 1.0
O A:ARG188 5.0 19.5 1.0
O A:HIS164 5.0 15.2 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: Sun Jul 13 01:24:30 2025

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