Fluorine in PDB 7giu: 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 Ral-Tha-05E671EB-10 (Mpro-P0130)

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 Ral-Tha-05E671EB-10 (Mpro-P0130)

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 Ral-Tha-05E671EB-10 (Mpro-P0130):
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 Ral-Tha-05E671EB-10 (Mpro-P0130), PDB code: 7giu 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) 71.13 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.19, 98.25, 103.1, 90, 90, 90
R / Rfree (%) 23.3 / 27

Other elements in 7giu:

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 Ral-Tha-05E671EB-10 (Mpro-P0130) also contains other interesting chemical elements:

Chlorine (Cl) 2 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 Ral-Tha-05E671EB-10 (Mpro-P0130) (pdb code 7giu). 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 Ral-Tha-05E671EB-10 (Mpro-P0130), PDB code: 7giu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7giu

Go back to Fluorine Binding Sites List in 7giu
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 Ral-Tha-05E671EB-10 (Mpro-P0130)


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 Ral-Tha-05E671EB-10 (Mpro-P0130) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:43.4
occ:0.88
 F A:QIZ404 0.0 43.4 0.9
C A:QIZ404 1.4 42.8 0.9
C1 A:QIZ404 2.4 42.2 0.9
C18 A:QIZ404 2.4 42.5 0.9
CL A:QIZ404 2.9 43.3 0.9
C A:ARG188 3.1 43.4 1.0
O A:ARG188 3.2 43.3 1.0
N A:ARG188 3.2 40.1 1.0
CE A:MET165 3.3 43.7 1.0
C A:ASP187 3.5 38.9 1.0
CA A:ARG188 3.6 41.8 1.0
C2 A:QIZ404 3.6 41.7 0.9
C17 A:QIZ404 3.6 41.8 0.9
N A:GLN189 3.7 44.8 1.0
CA A:ASP187 4.0 36.6 1.0
O A:ASP187 4.0 39.3 1.0
C16 A:QIZ404 4.1 41.1 0.9
SD A:MET165 4.2 44.0 1.0
CA A:GLN189 4.2 46.9 1.0
CG A:GLN189 4.3 55.6 1.0
CE A:MET49 4.4 74.3 1.0
SD A:MET49 4.4 78.4 1.0
C1 A:DMS403 4.5 85.9 1.0
O A:VAL186 4.6 34.2 1.0
O A:QIZ404 4.7 41.7 0.9
CB A:ASP187 4.7 36.7 1.0
CB A:MET165 4.8 31.0 1.0
CB A:GLN189 4.9 49.8 1.0
CD A:GLN189 5.0 62.5 1.0

Fluorine binding site 2 out of 2 in 7giu

Go back to Fluorine Binding Sites List in 7giu
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 Ral-Tha-05E671EB-10 (Mpro-P0130)


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 Ral-Tha-05E671EB-10 (Mpro-P0130) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:46.0
occ:0.78
 F B:QIZ404 0.0 46.0 0.8
C B:QIZ404 1.3 46.0 0.8
C1 B:QIZ404 2.3 46.0 0.8
C18 B:QIZ404 2.4 45.9 0.8
CL B:QIZ404 2.9 46.2 0.8
N B:ARG188 3.1 40.3 1.0
C B:ARG188 3.1 44.5 1.0
O B:ARG188 3.1 44.5 1.0
CE B:MET49 3.2 80.6 1.0
CA B:ARG188 3.5 42.8 1.0
CE B:MET165 3.5 44.8 1.0
N B:GLN189 3.5 45.9 1.0
C B:ASP187 3.6 38.6 1.0
C2 B:QIZ404 3.6 45.8 0.8
C17 B:QIZ404 3.6 45.5 0.8
C1 B:DMS405 4.0 73.0 1.0
SD B:MET165 4.0 46.2 1.0
CA B:ASP187 4.0 36.3 1.0
C16 B:QIZ404 4.1 45.4 0.8
CA B:GLN189 4.1 47.6 1.0
O B:ASP187 4.3 38.9 1.0
O B:VAL186 4.3 35.1 1.0
CB B:MET165 4.6 28.2 1.0
O B:QIZ404 4.7 45.8 0.8
S B:DMS405 4.8 73.0 1.0
NE2 B:GLN192 4.9 39.6 1.0
CB B:ASP187 4.9 36.4 1.0
SD B:MET49 4.9 83.1 1.0
CB B:GLN189 4.9 50.0 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 07:37:59 2024

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