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Fluorine in PDB 7gmz: 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-C3EA9889-6 (Mpro-P2243)

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-C3EA9889-6 (Mpro-P2243)

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-C3EA9889-6 (Mpro-P2243):
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-C3EA9889-6 (Mpro-P2243), PDB code: 7gmz 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) 72.58 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.967, 100.958, 104.402, 90, 90, 90
R / Rfree (%) 22 / 24.8

Other elements in 7gmz:

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-C3EA9889-6 (Mpro-P2243) 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-C3EA9889-6 (Mpro-P2243) (pdb code 7gmz). 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-C3EA9889-6 (Mpro-P2243), PDB code: 7gmz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gmz

Go back to Fluorine Binding Sites List in 7gmz
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-C3EA9889-6 (Mpro-P2243)


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-C3EA9889-6 (Mpro-P2243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:38.5
occ:0.75
 F A:RR0407 0.0 38.5 0.8
C A:RR0407 1.4 38.1 0.8
C19 A:RR0407 2.3 37.7 0.8
C1 A:RR0407 2.3 37.8 0.8
O A:HOH726 2.9 52.4 1.0
O B:HOH636 3.1 42.5 1.0
C2 A:RR0407 3.6 37.6 0.8
C18 A:RR0407 3.6 37.6 0.8
C3 A:RR0407 4.1 37.7 0.8
OE2 A:GLU166 4.4 41.7 1.0
N A:ASN142 4.4 34.7 1.0
N B:SER1 4.6 36.7 1.0
OE1 A:GLU166 4.7 39.4 1.0
CD A:GLU166 4.8 39.5 1.0
C17 A:RR0407 4.8 37.4 0.8
CA A:LEU141 4.9 34.5 1.0
C A:LEU141 4.9 34.3 1.0
CB A:ASN142 4.9 38.0 1.0

Fluorine binding site 2 out of 2 in 7gmz

Go back to Fluorine Binding Sites List in 7gmz
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-C3EA9889-6 (Mpro-P2243)


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-C3EA9889-6 (Mpro-P2243) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:35.7
occ:0.70
 F B:RR0404 0.0 35.7 0.7
C B:RR0404 1.4 35.3 0.7
C19 B:RR0404 2.3 34.7 0.7
C1 B:RR0404 2.3 35.0 0.7
C2 B:RR0404 3.6 34.5 0.7
C18 B:RR0404 3.6 34.3 0.7
C3 B:RR0404 4.1 34.0 0.7
OE2 B:GLU166 4.3 45.4 1.0
N A:SER1 4.4 37.8 1.0
N B:ASN142 4.4 40.8 1.0
OE1 B:GLU166 4.6 43.9 1.0
CD B:GLU166 4.7 43.3 1.0
CA B:LEU141 4.8 39.3 1.0
C17 B:RR0404 4.8 34.0 0.7
C B:LEU141 4.8 40.3 1.0
O B:PHE140 5.0 37.3 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: Thu Dec 28 04:15:44 2023

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