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Fluorine in PDB 7gmg: 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-E119AB4F-2 (Mpro-P2182)

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-E119AB4F-2 (Mpro-P2182)

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-E119AB4F-2 (Mpro-P2182):
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-E119AB4F-2 (Mpro-P2182), PDB code: 7gmg 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) 36.08 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.792, 100.267, 103.949, 90, 90, 90
R / Rfree (%) 21.1 / 23.8

Other elements in 7gmg:

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-E119AB4F-2 (Mpro-P2182) 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 Mat-Pos-E119AB4F-2 (Mpro-P2182) (pdb code 7gmg). 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 Mat-Pos-E119AB4F-2 (Mpro-P2182), PDB code: 7gmg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gmg

Go back to Fluorine Binding Sites List in 7gmg
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 Mat-Pos-E119AB4F-2 (Mpro-P2182)


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-E119AB4F-2 (Mpro-P2182) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:31.2
occ:0.75
 F A:RJO407 0.0 31.2 0.8
C12 A:RJO407 1.4 30.4 0.8
C13 A:RJO407 2.3 29.9 0.8
C11 A:RJO407 2.3 29.7 0.8
C10 A:RJO407 3.6 29.3 0.8
C14 A:RJO407 3.6 29.3 0.8
C A:RJO407 4.1 33.4 0.8
C9 A:RJO407 4.1 29.1 0.8
N A:RJO407 4.1 33.7 0.8
C1 A:RJO407 4.2 34.0 0.8
CB A:ASN142 4.2 36.4 1.0
O A:RJO407 4.2 34.9 0.8
O A:HOH679 4.6 42.3 1.0
CG A:ASN142 4.6 43.0 1.0
CA A:ASN142 4.7 33.6 1.0
OD1 A:ASN142 4.7 44.7 1.0
N A:ASN142 4.8 32.8 1.0
C2 A:RJO407 4.8 32.9 0.8
C6 A:RJO407 4.8 29.1 0.8

Fluorine binding site 2 out of 2 in 7gmg

Go back to Fluorine Binding Sites List in 7gmg
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 Mat-Pos-E119AB4F-2 (Mpro-P2182)


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 Mat-Pos-E119AB4F-2 (Mpro-P2182) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:32.8
occ:0.62
 F B:RJO404 0.0 32.8 0.6
C12 B:RJO404 1.4 32.6 0.6
C13 B:RJO404 2.3 32.5 0.6
C11 B:RJO404 2.3 32.5 0.6
C10 B:RJO404 3.6 32.5 0.6
C14 B:RJO404 3.6 32.7 0.6
N B:RJO404 3.7 36.6 0.6
C B:RJO404 3.9 36.5 0.6
C1 B:RJO404 4.1 36.9 0.6
C9 B:RJO404 4.1 32.6 0.6
O B:HOH635 4.4 37.3 1.0
C2 B:RJO404 4.6 36.8 0.6
O B:RJO404 4.6 37.1 0.6
CB B:ASN142 4.7 40.4 1.0
C6 B:RJO404 4.8 33.1 0.6

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 07:40:57 2024

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