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Fluorine in PDB 7gl1: 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-8293A91A-8 (Mpro-P1507)

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-8293A91A-8 (Mpro-P1507)

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-8293A91A-8 (Mpro-P1507):
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-8293A91A-8 (Mpro-P1507), PDB code: 7gl1 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) 56.84 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.796, 100.029, 104.264, 90, 90, 90
R / Rfree (%) 21.1 / 23.9

Other elements in 7gl1:

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-8293A91A-8 (Mpro-P1507) 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-8293A91A-8 (Mpro-P1507) (pdb code 7gl1). 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-8293A91A-8 (Mpro-P1507), PDB code: 7gl1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gl1

Go back to Fluorine Binding Sites List in 7gl1
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-8293A91A-8 (Mpro-P1507)


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-8293A91A-8 (Mpro-P1507) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:33.4
occ:1.00
 F A:R3I407 0.0 33.4 1.0
C A:R3I407 1.4 32.3 1.0
C19 A:R3I407 2.3 31.5 1.0
C1 A:R3I407 2.3 31.2 1.0
O A:HOH744 3.4 50.4 1.0
C2 A:R3I407 3.6 30.5 1.0
C18 A:R3I407 3.6 30.5 1.0
O A:HOH702 3.8 48.1 1.0
C3 A:R3I407 4.1 30.0 1.0
CB A:ASN142 4.6 30.8 1.0
O A:HOH669 4.6 35.7 1.0
C6 A:R3I407 4.8 30.1 1.0
CG A:ASN142 4.9 37.1 1.0

Fluorine binding site 2 out of 2 in 7gl1

Go back to Fluorine Binding Sites List in 7gl1
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-8293A91A-8 (Mpro-P1507)


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-8293A91A-8 (Mpro-P1507) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:40.9
occ:1.00
 F B:R3I404 0.0 40.9 1.0
C B:R3I404 1.4 40.5 1.0
C19 B:R3I404 2.3 40.0 1.0
C1 B:R3I404 2.3 40.3 1.0
C2 B:R3I404 3.6 39.9 1.0
C18 B:R3I404 3.6 39.6 1.0
C3 B:R3I404 4.1 39.5 1.0
O B:HOH595 4.3 44.8 1.0
CB B:ASN142 4.8 36.9 1.0
C6 B:R3I404 4.9 39.4 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 20:14:35 2025

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