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Fluorine in PDB 7gi5: 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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053):
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 Bru-Tha-92256091-17 (Mpro-P0053), PDB code: 7gi5 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) 56.26 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.22, 98.08, 102.81, 90, 90, 90
R / Rfree (%) 24.9 / 29.4

Other elements in 7gi5:

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 Bru-Tha-92256091-17 (Mpro-P0053) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

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 Bru-Tha-92256091-17 (Mpro-P0053) (pdb code 7gi5). 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 Bru-Tha-92256091-17 (Mpro-P0053), PDB code: 7gi5:

Fluorine binding site 1 out of 1 in 7gi5

Go back to Fluorine Binding Sites List in 7gi5
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 Bru-Tha-92256091-17 (Mpro-P0053)


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 Bru-Tha-92256091-17 (Mpro-P0053) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:56.4
occ:0.78
 F A:QCO403 0.0 56.4 0.8
C17 A:QCO403 1.4 55.8 0.8
C16 A:QCO403 2.3 55.7 0.8
C18 A:QCO403 2.3 55.0 0.8
CE A:MET165 3.3 55.2 1.0
NE2 A:GLN192 3.5 49.7 1.0
O A:THR190 3.5 51.9 1.0
C15 A:QCO403 3.6 55.3 0.8
C13 A:QCO403 3.6 54.2 0.8
O A:ARG188 3.8 43.8 1.0
C14 A:QCO403 4.1 54.8 0.8
CD A:GLN192 4.2 50.5 1.0
CA A:GLN189 4.2 48.2 1.0
CB A:GLN192 4.2 52.2 1.0
CG A:GLN192 4.2 52.2 1.0
C A:GLN189 4.3 50.0 1.0
CD2 A:LEU167 4.6 47.8 1.0
N A:THR190 4.6 50.2 1.0
O A:GLN189 4.7 50.8 1.0
C A:THR190 4.7 51.7 1.0
C A:ARG188 4.7 44.3 1.0
N A:GLN192 4.8 52.3 1.0
CD A:PRO168 4.9 50.0 1.0
C12 A:QCO403 4.9 52.9 0.8
SD A:MET165 4.9 54.7 1.0
O A:GLU166 4.9 45.9 1.0
N A:GLN189 5.0 45.7 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: Tue Jul 15 20:12:01 2025

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