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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: Mon Aug 12 01:10:17 2024

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