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Fluorine in PDB 7gba: 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 Ant-Ope-D972FBAD-1 (Mpro-X10296)

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 Ant-Ope-D972FBAD-1 (Mpro-X10296)

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 Ant-Ope-D972FBAD-1 (Mpro-X10296):
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 Ant-Ope-D972FBAD-1 (Mpro-X10296), PDB code: 7gba 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) 55.56 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.74, 53.536, 44.711, 90, 102.32, 90
R / Rfree (%) 21.7 / 25.5

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 Ant-Ope-D972FBAD-1 (Mpro-X10296) (pdb code 7gba). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was 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 Ant-Ope-D972FBAD-1 (Mpro-X10296), PDB code: 7gba:

Fluorine binding site 1 out of 1 in 7gba

Go back to Fluorine Binding Sites List in 7gba
Fluorine binding site 1 out of 1 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 Ant-Ope-D972FBAD-1 (Mpro-X10296)


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 Ant-Ope-D972FBAD-1 (Mpro-X10296) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:38.9
occ:0.74
 F15 A:KS0404 0.0 38.9 0.7
C14 A:KS0404 1.4 38.6 0.7
C13 A:KS0404 2.4 38.4 0.7
C11 A:KS0404 2.4 38.7 0.7
O A:GLU166 3.4 34.0 1.0
C12 A:KS0404 3.6 38.4 0.7
N A:PRO168 3.7 37.2 1.0
C10 A:KS0404 3.7 38.5 0.7
CG A:PRO168 3.8 39.1 1.0
CD A:PRO168 3.9 37.1 1.0
C A:LEU167 4.0 36.8 1.0
CA A:PRO168 4.0 37.7 1.0
C09 A:KS0404 4.2 38.3 0.7
CB A:PRO168 4.3 38.6 1.0
O A:LEU167 4.4 36.9 1.0
C A:GLU166 4.4 33.8 1.0
CA A:LEU167 4.5 36.2 1.0
CG A:GLN189 4.6 46.6 1.0
N A:LEU167 4.9 34.6 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: Fri Aug 2 07:33:38 2024

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