Atomistry » Fluorine » PDB 7giu-7grv » 7gn2
Atomistry »
  Fluorine »
    PDB 7giu-7grv »
      7gn2 »

Fluorine in PDB 7gn2: 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 Edj-Med-E69ED63D-1 (Mpro-P2273)

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 Edj-Med-E69ED63D-1 (Mpro-P2273)

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 Edj-Med-E69ED63D-1 (Mpro-P2273):
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 Edj-Med-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2 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) 33.91 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.827, 99.708, 104.049, 90, 90, 90
R / Rfree (%) 21.6 / 24.2

Other elements in 7gn2:

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 Edj-Med-E69ED63D-1 (Mpro-P2273) 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 Edj-Med-E69ED63D-1 (Mpro-P2273) (pdb code 7gn2). 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 Edj-Med-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7gn2

Go back to Fluorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:40.1
occ:1.00
 F A:RS6408 0.0 40.1 1.0
C13 A:RS6408 1.4 40.4 1.0
C12 A:RS6408 2.3 40.1 1.0
C14 A:RS6408 2.3 40.5 1.0
O B:HOH575 3.0 33.9 1.0
O A:HOH625 3.5 40.3 1.0
C15 A:RS6408 3.6 40.6 1.0
C11 A:RS6408 3.6 40.1 1.0
C16 A:RS6408 4.1 40.5 1.0
N A:ASN142 4.2 27.5 1.0
C A:RS6408 4.5 49.8 1.0
OE2 A:GLU166 4.6 35.3 1.0
CA A:LEU141 4.6 27.3 1.0
C A:LEU141 4.6 27.3 1.0
N B:SER1 4.6 27.1 1.0
OE1 A:GLU166 4.8 34.2 1.0
C10 A:RS6408 4.8 40.0 1.0
CB A:ASN142 4.9 30.4 1.0
CA A:ASN142 4.9 28.1 1.0
O A:PHE140 4.9 26.5 1.0
CD A:GLU166 4.9 33.1 1.0

Fluorine binding site 2 out of 2 in 7gn2

Go back to Fluorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F405

b:32.2
occ:0.76
 F B:RS6405 0.0 32.2 0.8
C13 B:RS6405 1.4 31.8 0.8
C12 B:RS6405 2.3 31.5 0.8
C14 B:RS6405 2.4 31.5 0.8
O A:HOH596 2.9 38.8 1.0
O B:HOH571 3.0 43.0 1.0
C15 B:RS6405 3.6 31.4 0.8
C11 B:RS6405 3.6 31.1 0.8
C16 B:RS6405 4.1 31.3 0.8
N B:ASN142 4.3 31.1 1.0
N A:SER1 4.5 27.9 1.0
OE2 B:GLU166 4.7 34.9 1.0
CA B:LEU141 4.7 30.2 1.0
C B:LEU141 4.7 31.3 1.0
C10 B:RS6405 4.8 30.5 0.8
OE1 B:GLU166 4.9 34.3 1.0
O B:PHE140 4.9 29.0 1.0
CB B:ASN142 5.0 33.0 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 07:41:43 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy