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Fluorine in PDB 7ghn: 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-F2460AEF-1 (Mpro-P0009)

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-F2460AEF-1 (Mpro-P0009)

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-F2460AEF-1 (Mpro-P0009):
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-F2460AEF-1 (Mpro-P0009), PDB code: 7ghn 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) 56.34 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.34, 98.38, 102.84, 90, 90, 90
R / Rfree (%) 22.6 / 25.2

Other elements in 7ghn:

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-F2460AEF-1 (Mpro-P0009) 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-F2460AEF-1 (Mpro-P0009) (pdb code 7ghn). 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-F2460AEF-1 (Mpro-P0009), PDB code: 7ghn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7ghn

Go back to Fluorine Binding Sites List in 7ghn
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-F2460AEF-1 (Mpro-P0009)


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-F2460AEF-1 (Mpro-P0009) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:46.5
occ:1.00
 F A:QBR403 0.0 46.5 1.0
C18 A:QBR403 1.4 46.0 1.0
C17 A:QBR403 2.3 45.9 1.0
C19 A:QBR403 2.3 45.6 1.0
CD2 A:LEU167 3.3 32.8 1.0
NE2 A:GLN192 3.5 32.7 1.0
C16 A:QBR403 3.6 45.9 1.0
C14 A:QBR403 3.6 44.8 1.0
CE A:MET165 3.8 38.7 1.0
O A:GLU166 4.0 25.2 1.0
C15 A:QBR403 4.1 45.4 1.0
CD A:GLN192 4.1 33.6 1.0
CB A:GLN192 4.1 39.0 1.0
SD A:MET165 4.1 36.0 1.0
CA A:LEU167 4.1 27.9 1.0
CG A:MET165 4.3 29.0 1.0
CG A:LEU167 4.4 31.4 1.0
CD A:PRO168 4.5 31.9 1.0
CG A:GLN192 4.5 37.5 1.0
C A:GLU166 4.6 25.1 1.0
O A:THR190 4.6 39.5 1.0
O A:HOH606 4.6 46.0 1.0
N A:LEU167 4.7 26.1 1.0
CB A:LEU167 4.7 28.9 1.0
OE1 A:GLN192 4.7 31.0 1.0
O A:ARG188 4.8 27.1 1.0
C13 A:QBR403 4.9 43.0 1.0
O A:GLN192 4.9 41.9 1.0

Fluorine binding site 2 out of 2 in 7ghn

Go back to Fluorine Binding Sites List in 7ghn
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-F2460AEF-1 (Mpro-P0009)


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-F2460AEF-1 (Mpro-P0009) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:54.5
occ:1.00
 F B:QBR403 0.0 54.5 1.0
C18 B:QBR403 1.4 53.6 1.0
C19 B:QBR403 2.3 52.9 1.0
C17 B:QBR403 2.3 53.5 1.0
CD2 B:LEU167 3.3 33.8 1.0
CE B:MET165 3.5 43.5 1.0
O B:GLU166 3.5 29.4 1.0
C16 B:QBR403 3.6 53.4 1.0
CG B:MET165 3.6 31.6 1.0
C14 B:QBR403 3.6 52.4 1.0
SD B:MET165 3.7 42.2 1.0
NE2 B:GLN192 3.8 40.4 1.0
C15 B:QBR403 4.1 53.0 1.0
CA B:LEU167 4.1 30.7 1.0
C B:GLU166 4.1 28.8 1.0
CB B:MET165 4.3 27.0 1.0
CD B:GLN192 4.4 39.7 1.0
N B:LEU167 4.4 29.4 1.0
CG B:LEU167 4.4 32.2 1.0
O B:HOH564 4.5 53.6 1.0
CB B:GLN192 4.6 39.0 1.0
CB B:LEU167 4.8 30.7 1.0
C13 B:QBR403 4.9 50.9 1.0
CD B:PRO168 4.9 33.7 1.0
CG B:GLN192 4.9 39.7 1.0
N B:GLU166 4.9 25.2 1.0
O B:ARG188 4.9 37.7 1.0
OE1 B:GLN192 4.9 39.6 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: Tue Jul 15 20:11:59 2025

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