Atomistry » Iodine » PDB 7fgr-7lqp » 7gcb
Atomistry »
  Iodine »
    PDB 7fgr-7lqp »
      7gcb »

Iodine in PDB 7gcb: 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 Jan-Ghe-83B26C96-13 (Mpro-X10565)

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 Jan-Ghe-83B26C96-13 (Mpro-X10565)

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 Jan-Ghe-83B26C96-13 (Mpro-X10565):
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 Jan-Ghe-83B26C96-13 (Mpro-X10565), PDB code: 7gcb 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) 55.19 / 1.61
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.051, 53.198, 44.336, 90, 102.47, 90
R / Rfree (%) 18.9 / 22.2

Iodine Binding Sites:

The binding sites of Iodine 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 Jan-Ghe-83B26C96-13 (Mpro-X10565) (pdb code 7gcb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine 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 Jan-Ghe-83B26C96-13 (Mpro-X10565), PDB code: 7gcb:

Iodine binding site 1 out of 1 in 7gcb

Go back to Iodine Binding Sites List in 7gcb
Iodine 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 Jan-Ghe-83B26C96-13 (Mpro-X10565)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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 Jan-Ghe-83B26C96-13 (Mpro-X10565) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:47.6
occ:0.49
 I A:LBC404 0.0 47.6 0.5
C12 A:LBC404 2.1 44.8 0.5
CE A:MET49 3.0 48.5 1.0
C13 A:LBC404 3.0 41.4 0.5
C11 A:LBC404 3.0 44.4 0.5
CB A:ASP187 3.5 24.2 1.0
CA A:ASP187 3.5 24.8 1.0
C A:ASP187 3.5 27.1 1.0
ND1 A:HIS41 3.6 29.5 1.0
O A:ASP187 3.9 26.2 1.0
N A:ARG188 3.9 29.4 1.0
CG A:HIS41 4.1 27.4 1.0
SD A:MET165 4.1 40.3 1.0
CB A:MET165 4.1 24.8 1.0
O A:HIS164 4.2 21.7 1.0
CE1 A:HIS41 4.2 30.2 1.0
CB A:HIS41 4.3 23.9 1.0
C8 A:LBC404 4.3 39.3 0.5
C10 A:LBC404 4.3 43.5 0.5
SD A:MET49 4.5 54.0 1.0
OH A:TYR54 4.6 30.7 1.0
CA A:ARG188 4.6 32.9 1.0
O A:HOH589 4.7 24.6 1.0
CG A:MET165 4.7 28.6 1.0
CD2 A:HIS41 4.8 28.9 1.0
C9 A:LBC404 4.8 41.5 0.5
CG A:ASP187 4.9 25.0 1.0
NE2 A:HIS41 4.9 30.2 1.0
N A:ASP187 4.9 24.4 1.0
C A:ARG188 4.9 35.6 1.0
CG A:MET49 4.9 50.5 1.0
C A:HIS164 5.0 21.1 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 8 22:57:02 2025

Last articles

Mg in 3T1Y
Mg in 3T1H
Mg in 3T2C
Mg in 3T2B
Mg in 3T1R
Mg in 3T1O
Mg in 3T0D
Mg in 3T1Q
Mg in 3T12
Mg in 3T1K
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy