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Fluorine in PDB 7gj8: 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-FCE787C2-6 (Mpro-P0185)

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-FCE787C2-6 (Mpro-P0185)

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-FCE787C2-6 (Mpro-P0185):
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-FCE787C2-6 (Mpro-P0185), PDB code: 7gj8 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) 71.63 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.285, 98.863, 103.939, 90, 90, 90
R / Rfree (%) 22.1 / 26.7

Other elements in 7gj8:

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-FCE787C2-6 (Mpro-P0185) also contains other interesting chemical elements:

Chlorine (Cl) 4 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-FCE787C2-6 (Mpro-P0185) (pdb code 7gj8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 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-FCE787C2-6 (Mpro-P0185), PDB code: 7gj8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7gj8

Go back to Fluorine Binding Sites List in 7gj8
Fluorine binding site 1 out of 4 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-FCE787C2-6 (Mpro-P0185)


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-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:48.7
occ:0.90
 F A:QKR404 0.0 48.7 0.9
C A:QKR404 1.4 48.4 0.9
F1 A:QKR404 2.2 48.7 0.9
C11 A:QKR404 2.3 50.0 0.9
C1 A:QKR404 2.4 46.0 0.9
N A:QKR404 2.7 43.7 0.9
C16 A:QKR404 2.7 51.1 0.9
SG A:CYS145 3.3 43.8 1.0
CE1 A:HIS41 3.4 39.1 1.0
O A:QKR404 3.5 45.7 0.9
O A:HOH675 3.6 47.5 1.0
C12 A:QKR404 3.6 51.0 0.9
O A:HIS164 3.9 34.3 1.0
NE2 A:HIS41 3.9 39.0 1.0
C2 A:QKR404 4.0 42.3 0.9
O A:HOH591 4.1 49.9 1.0
C15 A:QKR404 4.1 52.5 0.9
ND1 A:HIS41 4.1 39.0 1.0
O A:HOH681 4.6 60.0 1.0
OD1 A:ASN142 4.7 48.9 1.0
C13 A:QKR404 4.7 52.0 0.9
C3 A:QKR404 4.8 41.4 0.9
CB A:CYS145 4.9 36.5 1.0
CD2 A:HIS41 4.9 38.3 1.0
C14 A:QKR404 4.9 53.2 0.9
C10 A:QKR404 5.0 41.8 0.9
CG A:HIS41 5.0 37.5 1.0
C9 A:QKR404 5.0 42.1 0.9
C A:HIS164 5.0 33.1 1.0

Fluorine binding site 2 out of 4 in 7gj8

Go back to Fluorine Binding Sites List in 7gj8
Fluorine binding site 2 out of 4 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-FCE787C2-6 (Mpro-P0185)


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-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:48.7
occ:0.90
 F1 A:QKR404 0.0 48.7 0.9
C A:QKR404 1.4 48.4 0.9
F A:QKR404 2.2 48.7 0.9
C11 A:QKR404 2.3 50.0 0.9
C1 A:QKR404 2.4 46.0 0.9
C12 A:QKR404 2.8 51.0 0.9
O A:QKR404 3.1 45.7 0.9
N A:QKR404 3.2 43.7 0.9
C16 A:QKR404 3.6 51.1 0.9
O A:HOH681 4.0 60.0 1.0
C13 A:QKR404 4.1 52.0 0.9
C9 A:QKR404 4.1 42.1 0.9
C2 A:QKR404 4.3 42.3 0.9
OD1 A:ASN142 4.4 48.9 1.0
O A:HOH606 4.5 53.3 1.0
O A:HOH675 4.5 47.5 1.0
C15 A:QKR404 4.7 52.5 0.9
C10 A:QKR404 4.7 41.8 0.9
C14 A:QKR404 4.9 53.2 0.9

Fluorine binding site 3 out of 4 in 7gj8

Go back to Fluorine Binding Sites List in 7gj8
Fluorine binding site 3 out of 4 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-FCE787C2-6 (Mpro-P0185)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 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-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:56.4
occ:0.83
 F B:QKR403 0.0 56.4 0.8
C B:QKR403 1.4 56.5 0.8
F1 B:QKR403 2.2 56.9 0.8
C11 B:QKR403 2.4 57.1 0.8
C1 B:QKR403 2.4 55.3 0.8
N B:QKR403 2.6 54.5 0.8
C16 B:QKR403 2.8 57.2 0.8
O B:QKR403 3.5 55.1 0.8
SG B:CYS145 3.6 45.9 1.0
C12 B:QKR403 3.6 57.5 0.8
CE1 B:HIS41 3.7 45.3 1.0
O B:HOH521 3.8 64.1 1.0
C2 B:QKR403 3.9 53.3 0.8
NE2 B:HIS41 4.0 45.2 1.0
O B:HIS164 4.1 35.8 1.0
C15 B:QKR403 4.2 57.6 0.8
ND1 B:HIS41 4.4 44.9 1.0
C9 B:QKR403 4.8 53.3 0.8
C13 B:QKR403 4.8 57.9 0.8
C10 B:QKR403 4.8 53.1 0.8
CD2 B:HIS41 4.8 44.0 1.0
C3 B:QKR403 4.9 52.5 0.8
C14 B:QKR403 5.0 58.3 0.8

Fluorine binding site 4 out of 4 in 7gj8

Go back to Fluorine Binding Sites List in 7gj8
Fluorine binding site 4 out of 4 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-FCE787C2-6 (Mpro-P0185)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 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-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:56.9
occ:0.83
 F1 B:QKR403 0.0 56.9 0.8
C B:QKR403 1.4 56.5 0.8
F B:QKR403 2.2 56.4 0.8
C11 B:QKR403 2.4 57.1 0.8
C1 B:QKR403 2.4 55.3 0.8
C12 B:QKR403 2.8 57.5 0.8
O B:QKR403 3.0 55.1 0.8
N B:QKR403 3.2 54.5 0.8
C16 B:QKR403 3.6 57.2 0.8
O B:HOH565 3.9 51.2 1.0
C9 B:QKR403 4.0 53.3 0.8
C13 B:QKR403 4.1 57.9 0.8
C2 B:QKR403 4.4 53.3 0.8
C10 B:QKR403 4.6 53.1 0.8
C15 B:QKR403 4.7 57.6 0.8
O B:HOH521 4.8 64.1 1.0
OD1 B:ASN142 4.9 57.8 1.0
C14 B:QKR403 4.9 58.3 0.8
C8 B:QKR403 5.0 53.2 0.8

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 20:13:18 2025

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