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Fluorine in PDB 7gif: 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 Ral-Tha-2D450E86-7 (Mpro-P0069)

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 Ral-Tha-2D450E86-7 (Mpro-P0069)

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 Ral-Tha-2D450E86-7 (Mpro-P0069):
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 Ral-Tha-2D450E86-7 (Mpro-P0069), PDB code: 7gif 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) 71.52 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.35, 98.86, 103.6, 90, 90, 90
R / Rfree (%) 22.5 / 25.6

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 Ral-Tha-2D450E86-7 (Mpro-P0069) (pdb code 7gif). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where 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 Ral-Tha-2D450E86-7 (Mpro-P0069), PDB code: 7gif:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gif

Go back to Fluorine Binding Sites List in 7gif
Fluorine binding site 1 out of 2 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 Ral-Tha-2D450E86-7 (Mpro-P0069)


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 Ral-Tha-2D450E86-7 (Mpro-P0069) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:45.3
occ:1.00
 F A:QFL404 0.0 45.3 1.0
C A:QFL404 1.4 44.2 1.0
C16 A:QFL404 2.3 43.8 1.0
C1 A:QFL404 2.3 43.4 1.0
CE A:MET49 3.0 52.7 1.0
C A:ARG188 3.1 37.2 1.0
N A:ARG188 3.1 33.4 1.0
O A:ARG188 3.2 36.7 1.0
C A:ASP187 3.4 32.6 1.0
CE A:MET165 3.4 36.6 1.0
CA A:ARG188 3.5 35.5 1.0
C2 A:QFL404 3.6 42.5 1.0
C15 A:QFL404 3.6 43.4 1.0
N A:GLN189 3.6 39.8 1.0
CA A:ASP187 3.8 31.1 1.0
O A:ASP187 3.9 33.0 1.0
C3 A:QFL404 4.1 41.9 1.0
CA A:GLN189 4.3 42.9 1.0
SD A:MET165 4.3 39.6 1.0
O A:VAL186 4.5 32.1 1.0
CB A:ASP187 4.6 30.1 1.0
SD A:MET49 4.6 53.9 1.0
C2 A:DMS403 4.8 78.2 1.0
CB A:GLN189 4.8 45.7 1.0
NE2 A:GLN189 4.9 56.5 1.0
CG A:MET49 4.9 50.7 1.0
CB A:MET49 4.9 48.6 1.0
O A:MET49 4.9 44.8 1.0
C1 A:DMS403 4.9 78.5 1.0
CB A:MET165 5.0 28.6 1.0
N A:ASP187 5.0 31.7 1.0

Fluorine binding site 2 out of 2 in 7gif

Go back to Fluorine Binding Sites List in 7gif
Fluorine binding site 2 out of 2 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 Ral-Tha-2D450E86-7 (Mpro-P0069)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 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 Ral-Tha-2D450E86-7 (Mpro-P0069) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:50.6
occ:1.00
 F B:QFL403 0.0 50.6 1.0
C B:QFL403 1.4 49.6 1.0
C1 B:QFL403 2.3 48.7 1.0
C16 B:QFL403 2.3 49.2 1.0
N B:ARG188 2.9 36.2 1.0
C B:ARG188 2.9 40.1 1.0
O B:ARG188 2.9 39.5 1.0
CA B:ARG188 3.3 38.3 1.0
CE B:MET49 3.4 51.0 1.0
N B:GLN189 3.4 41.6 1.0
C B:ASP187 3.5 34.6 1.0
CE B:MET165 3.5 45.9 1.0
C2 B:QFL403 3.6 48.2 1.0
C15 B:QFL403 3.6 48.6 1.0
CA B:ASP187 3.9 31.9 1.0
CA B:GLN189 4.0 43.5 1.0
C2 B:DMS404 4.0 112.3 1.0
SD B:MET165 4.1 46.3 1.0
C3 B:QFL403 4.1 47.6 1.0
O B:VAL186 4.2 30.8 1.0
O B:ASP187 4.3 34.9 1.0
NE2 B:GLN192 4.6 34.1 1.0
O B:DMS404 4.7 112.3 1.0
CB B:ARG188 4.8 40.4 1.0
CB B:ASP187 4.8 31.3 1.0
CB B:MET165 4.8 29.1 1.0
CB B:GLN189 4.8 45.6 1.0
N B:ASP187 4.9 30.5 1.0
C B:VAL186 5.0 30.1 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: Fri Aug 2 07:37:33 2024

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