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Fluorine in PDB 7gjp: 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 Alp-Pos-FE871B40-11 (Mpro-P0626)

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 Alp-Pos-FE871B40-11 (Mpro-P0626)

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 Alp-Pos-FE871B40-11 (Mpro-P0626):
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 Alp-Pos-FE871B40-11 (Mpro-P0626), PDB code: 7gjp 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) 37.80 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.281, 98.632, 103.141, 90, 90, 90
R / Rfree (%) 23.5 / 28.1

Other elements in 7gjp:

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 Alp-Pos-FE871B40-11 (Mpro-P0626) 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 Alp-Pos-FE871B40-11 (Mpro-P0626) (pdb code 7gjp). 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 Alp-Pos-FE871B40-11 (Mpro-P0626), PDB code: 7gjp:

Fluorine binding site 1 out of 1 in 7gjp

Go back to Fluorine Binding Sites List in 7gjp
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 Alp-Pos-FE871B40-11 (Mpro-P0626)


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 Alp-Pos-FE871B40-11 (Mpro-P0626) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:58.4
occ:1.00
 F A:QPQ404 0.0 58.4 1.0
C6 A:QPQ404 1.4 58.3 1.0
C5 A:QPQ404 2.3 58.4 1.0
C7 A:QPQ404 2.4 57.8 1.0
CE A:MET165 2.9 59.2 1.0
CL A:QPQ404 2.9 57.3 1.0
C A:ARG188 2.9 47.9 1.0
N A:ARG188 3.0 45.2 1.0
O A:ARG188 3.0 47.4 1.0
C A:ASP187 3.2 44.6 1.0
CA A:ARG188 3.3 46.3 1.0
N A:GLN189 3.5 49.9 1.0
CE A:MET49 3.5 77.1 1.0
C4 A:QPQ404 3.6 58.2 1.0
C8 A:QPQ404 3.6 57.7 1.0
CA A:ASP187 3.6 43.6 1.0
O A:ASP187 3.7 45.3 1.0
SD A:MET165 4.0 57.1 1.0
CA A:GLN189 4.1 52.7 1.0
C9 A:QPQ404 4.1 57.7 1.0
O A:VAL186 4.3 44.8 1.0
CG A:MET165 4.4 45.0 1.0
CB A:ASP187 4.4 43.5 1.0
O1 A:QPQ404 4.7 58.2 1.0
CB A:GLN189 4.8 56.0 1.0
N A:ASP187 4.8 43.8 1.0
SD A:MET49 4.8 79.8 1.0
CG A:MET49 4.8 73.8 1.0
CB A:ARG188 4.8 46.2 1.0
O A:MET49 4.9 66.3 1.0
O A:DMS403 4.9 60.5 1.0
NE2 A:GLN192 5.0 56.6 1.0
C A:VAL186 5.0 44.5 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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