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Fluorine in PDB 7gn2: 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-E69ED63D-1 (Mpro-P2273)

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-E69ED63D-1 (Mpro-P2273)

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-E69ED63D-1 (Mpro-P2273):
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-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2 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) 33.91 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.827, 99.708, 104.049, 90, 90, 90
R / Rfree (%) 21.6 / 24.2

Other elements in 7gn2:

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-E69ED63D-1 (Mpro-P2273) also contains other interesting chemical elements:

Chlorine (Cl) 3 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 Edj-Med-E69ED63D-1 (Mpro-P2273) (pdb code 7gn2). 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 Edj-Med-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gn2

Go back to Fluorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:40.1
occ:1.00
 F A:RS6408 0.0 40.1 1.0
C13 A:RS6408 1.4 40.4 1.0
C12 A:RS6408 2.3 40.1 1.0
C14 A:RS6408 2.3 40.5 1.0
O B:HOH575 3.0 33.9 1.0
O A:HOH625 3.5 40.3 1.0
C15 A:RS6408 3.6 40.6 1.0
C11 A:RS6408 3.6 40.1 1.0
C16 A:RS6408 4.1 40.5 1.0
N A:ASN142 4.2 27.5 1.0
C A:RS6408 4.5 49.8 1.0
OE2 A:GLU166 4.6 35.3 1.0
CA A:LEU141 4.6 27.3 1.0
C A:LEU141 4.6 27.3 1.0
N B:SER1 4.6 27.1 1.0
OE1 A:GLU166 4.8 34.2 1.0
C10 A:RS6408 4.8 40.0 1.0
CB A:ASN142 4.9 30.4 1.0
CA A:ASN142 4.9 28.1 1.0
O A:PHE140 4.9 26.5 1.0
CD A:GLU166 4.9 33.1 1.0

Fluorine binding site 2 out of 2 in 7gn2

Go back to Fluorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F405

b:32.2
occ:0.76
 F B:RS6405 0.0 32.2 0.8
C13 B:RS6405 1.4 31.8 0.8
C12 B:RS6405 2.3 31.5 0.8
C14 B:RS6405 2.4 31.5 0.8
O A:HOH596 2.9 38.8 1.0
O B:HOH571 3.0 43.0 1.0
C15 B:RS6405 3.6 31.4 0.8
C11 B:RS6405 3.6 31.1 0.8
C16 B:RS6405 4.1 31.3 0.8
N B:ASN142 4.3 31.1 1.0
N A:SER1 4.5 27.9 1.0
OE2 B:GLU166 4.7 34.9 1.0
CA B:LEU141 4.7 30.2 1.0
C B:LEU141 4.7 31.3 1.0
C10 B:RS6405 4.8 30.5 0.8
OE1 B:GLU166 4.9 34.3 1.0
O B:PHE140 4.9 29.0 1.0
CB B:ASN142 5.0 33.0 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 07:41:43 2024

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