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Fluorine in PDB 7ge0: 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 Edj-Med-6AF13D92-2 (Mpro-X11276)

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 Edj-Med-6AF13D92-2 (Mpro-X11276)

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 Edj-Med-6AF13D92-2 (Mpro-X11276):
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 Edj-Med-6AF13D92-2 (Mpro-X11276), PDB code: 7ge0 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) 55.80 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.833, 53.322, 44.444, 90, 101.38, 90
R / Rfree (%) 20.9 / 24.8

Fluorine Binding Sites:

The binding sites of Fluorine 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 Edj-Med-6AF13D92-2 (Mpro-X11276) (pdb code 7ge0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine 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 Edj-Med-6AF13D92-2 (Mpro-X11276), PDB code: 7ge0:

Fluorine binding site 1 out of 1 in 7ge0

Go back to Fluorine Binding Sites List in 7ge0
Fluorine 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 Edj-Med-6AF13D92-2 (Mpro-X11276)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Edj-Med-6AF13D92-2 (Mpro-X11276) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:33.5
occ:0.74
 F A:N3R404 0.0 33.5 0.7
C17 A:N3R404 1.3 31.2 0.7
C16 A:N3R404 2.3 30.8 0.7
C18 A:N3R404 2.4 29.9 0.7
C9 A:N3R404 2.8 29.9 0.7
C10 A:N3R404 2.9 29.2 0.7
ND2 A:ASN142 3.0 37.8 1.0
O2 A:N3R404 3.0 30.0 0.7
N A:N3R404 3.2 30.1 0.7
O A:HOH710 3.3 33.0 1.0
CA A:ASN142 3.5 27.4 1.0
CB A:ASN142 3.5 30.2 1.0
C15 A:N3R404 3.6 30.4 0.7
C13 A:N3R404 3.6 29.4 0.7
CG A:ASN142 3.6 36.8 1.0
C8 A:N3R404 3.9 30.1 0.7
C14 A:N3R404 4.1 29.9 0.7
O A:HOH757 4.1 34.5 1.0
N A:ASN142 4.2 26.4 1.0
C11 A:N3R404 4.2 28.1 0.7
O A:HOH730 4.3 47.1 1.0
O A:HOH606 4.7 25.4 1.0
C A:ASN142 4.7 26.2 1.0
N1 A:N3R404 4.8 28.1 0.7
OD1 A:ASN142 4.8 40.9 1.0
N A:GLY143 4.9 25.3 1.0
C A:LEU141 4.9 26.1 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: Tue Jul 15 20:10:39 2025

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