Atomistry » Bromine » PDB 7flh-7ge9 » 7gd0
Atomistry »
  Bromine »
    PDB 7flh-7ge9 »
      7gd0 »

Bromine in PDB 7gd0: 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-23 (Mpro-X10834)

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-23 (Mpro-X10834)

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-23 (Mpro-X10834):
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-23 (Mpro-X10834), PDB code: 7gd0 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) 55.40 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.444, 53.264, 44.405, 90, 102.39, 90
R / Rfree (%) 19 / 23

Bromine Binding Sites:

The binding sites of Bromine 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-23 (Mpro-X10834) (pdb code 7gd0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine 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-23 (Mpro-X10834), PDB code: 7gd0:

Bromine binding site 1 out of 1 in 7gd0

Go back to Bromine Binding Sites List in 7gd0
Bromine 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-23 (Mpro-X10834)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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-23 (Mpro-X10834) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br405

b:61.7
occ:1.00
 BR A:M4L405 0.0 61.7 1.0
C12 A:M4L405 1.9 59.5 1.0
C13 A:M4L405 2.8 58.0 1.0
C11 A:M4L405 2.8 58.7 1.0
ND1 A:HIS41 3.2 34.1 1.0
CB A:ASP187 3.2 26.4 1.0
CA A:ASP187 3.5 27.1 1.0
CE1 A:HIS41 3.7 34.8 1.0
CG A:HIS41 3.7 31.6 1.0
O A:HIS164 3.7 23.9 1.0
C A:ASP187 3.8 29.2 1.0
CE A:MET49 3.9 56.3 1.0
CB A:MET165 4.0 26.9 1.0
O A:HOH582 4.1 25.9 1.0
CB A:HIS41 4.1 27.4 1.0
SD A:MET165 4.1 42.2 1.0
C10 A:M4L405 4.1 58.0 1.0
C8 A:M4L405 4.1 56.6 1.0
O A:ASP187 4.2 28.2 1.0
N A:ARG188 4.3 31.6 1.0
C A:HIS164 4.4 23.3 1.0
CB A:HIS164 4.4 21.0 1.0
NE2 A:HIS41 4.4 34.8 1.0
CD2 A:HIS41 4.5 33.1 1.0
CG A:ASP187 4.5 27.6 1.0
CG A:MET165 4.5 31.8 1.0
C9 A:M4L405 4.6 57.3 1.0
OH A:TYR54 4.7 32.6 1.0
N A:ASP187 4.9 27.1 1.0
CZ A:PHE181 4.9 25.8 1.0
CA A:MET165 4.9 25.6 1.0
OD2 A:ASP187 4.9 27.1 1.0
ND1 A:HIS164 4.9 23.8 1.0
N A:MET165 4.9 24.0 1.0
CA A:HIS164 4.9 21.5 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: Thu Jul 11 03:56:26 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy