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Fluorine in PDB 7gcl: 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 Bar-Com-0F94FC3D-59 (Mpro-X10645)

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 Bar-Com-0F94FC3D-59 (Mpro-X10645)

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 Bar-Com-0F94FC3D-59 (Mpro-X10645):
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 Bar-Com-0F94FC3D-59 (Mpro-X10645), PDB code: 7gcl 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) 55.08 / 1.83
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.759, 53.08, 45.126, 90, 102.32, 90
R / Rfree (%) 18.6 / 22.9

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 Bar-Com-0F94FC3D-59 (Mpro-X10645) (pdb code 7gcl). 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 Bar-Com-0F94FC3D-59 (Mpro-X10645), PDB code: 7gcl:

Fluorine binding site 1 out of 1 in 7gcl

Go back to Fluorine Binding Sites List in 7gcl
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 Bar-Com-0F94FC3D-59 (Mpro-X10645)


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 Bar-Com-0F94FC3D-59 (Mpro-X10645) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:54.3
occ:1.00
 F A:LR0405 0.0 54.3 1.0
C13 A:LR0405 1.4 54.1 1.0
C14 A:LR0405 2.3 53.6 1.0
C12 A:LR0405 2.4 54.0 1.0
CA A:ASP187 3.1 37.8 1.0
CB A:ASP187 3.1 36.7 1.0
C A:ASP187 3.5 40.0 1.0
SD A:MET165 3.5 54.0 1.0
C15 A:LR0405 3.6 53.3 1.0
C11 A:LR0405 3.6 53.8 1.0
CE A:MET49 3.8 54.4 1.0
CB A:MET165 3.8 39.0 1.0
ND1 A:HIS41 3.9 41.0 1.0
N A:ARG188 3.9 42.1 1.0
CG A:MET165 3.9 43.5 1.0
O A:ASP187 4.0 39.6 1.0
C10 A:LR0405 4.1 53.5 1.0
O A:HIS164 4.1 34.5 1.0
CE1 A:HIS41 4.3 41.6 1.0
CG A:HIS41 4.4 38.0 1.0
N A:ASP187 4.5 37.6 1.0
O A:VAL186 4.6 39.4 1.0
CG A:ASP187 4.6 35.1 1.0
C A:HIS164 4.6 34.3 1.0
O A:HOH529 4.7 31.2 1.0
CA A:MET165 4.7 37.6 1.0
CB A:HIS41 4.8 34.9 1.0
CB A:HIS164 4.9 32.9 1.0
CA A:ARG188 4.9 44.7 1.0
CZ A:PHE181 4.9 35.8 1.0
OH A:TYR54 4.9 42.6 1.0
CE A:MET165 4.9 51.4 1.0
N A:MET165 5.0 35.5 1.0
C A:VAL186 5.0 38.7 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 07:34:27 2024

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