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Fluorine in PDB 7gjo: 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-A13804F0-3 (Mpro-P0607)

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-A13804F0-3 (Mpro-P0607)

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-A13804F0-3 (Mpro-P0607):
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-A13804F0-3 (Mpro-P0607), PDB code: 7gjo 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) 71.19 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.16, 98.59, 102.89, 90, 90, 90
R / Rfree (%) 23.2 / 28.3

Other elements in 7gjo:

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-A13804F0-3 (Mpro-P0607) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

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 Mat-Pos-A13804F0-3 (Mpro-P0607) (pdb code 7gjo). 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 Mat-Pos-A13804F0-3 (Mpro-P0607), PDB code: 7gjo:

Fluorine binding site 1 out of 1 in 7gjo

Go back to Fluorine Binding Sites List in 7gjo
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 Mat-Pos-A13804F0-3 (Mpro-P0607)


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 Mat-Pos-A13804F0-3 (Mpro-P0607) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:53.6
occ:0.70
 F A:QIZ404 0.0 53.6 0.7
C A:QIZ404 1.4 53.5 0.7
C1 A:QIZ404 2.3 53.6 0.7
C18 A:QIZ404 2.4 53.2 0.7
CE A:MET165 2.9 58.5 1.0
CL A:QIZ404 2.9 52.9 0.7
C A:ARG188 3.0 59.0 1.0
O A:ARG188 3.2 58.9 1.0
CE A:MET49 3.3 87.1 1.0
N A:ARG188 3.4 54.3 1.0
N A:GLN189 3.4 61.2 1.0
CA A:ARG188 3.6 56.5 1.0
C2 A:QIZ404 3.6 53.7 0.7
C17 A:QIZ404 3.6 53.2 0.7
C A:ASP187 3.9 52.8 1.0
CA A:GLN189 3.9 64.2 1.0
C16 A:QIZ404 4.1 53.4 0.7
CA A:ASP187 4.4 51.0 1.0
CG A:GLN189 4.4 74.3 1.0
O A:ASP187 4.4 52.5 1.0
CB A:GLN189 4.5 67.3 1.0
CG A:MET49 4.5 83.7 1.0
C1 A:DMS403 4.6 93.4 1.0
SD A:MET49 4.6 89.5 1.0
SD A:MET165 4.6 60.8 1.0
S A:DMS403 4.7 93.3 1.0
O A:QIZ404 4.7 54.0 0.7
CB A:MET165 4.7 45.9 1.0
O A:VAL186 4.8 49.9 1.0
O A:MET49 4.9 77.2 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: Fri Aug 2 07:39:30 2024

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