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Chlorine in PDB 7ggn: 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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679)

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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679)

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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679):
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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679), PDB code: 7ggn 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) 55.02 / 1.93
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.697, 52.95, 44.973, 90, 102.47, 90
R / Rfree (%) 18.5 / 23.9

Chlorine Binding Sites:

The binding sites of Chlorine 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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679) (pdb code 7ggn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine 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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679), PDB code: 7ggn:

Chlorine binding site 1 out of 1 in 7ggn

Go back to Chlorine Binding Sites List in 7ggn
Chlorine 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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Eri-Ucb-D6DE1F3C-1 (Mpro-X12679) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:48.4
occ:0.65
 CL A:P0X404 0.0 48.4 0.7
C A:P0X404 1.7 47.7 0.7
C5 A:P0X404 2.7 47.0 0.7
C1 A:P0X404 2.7 47.7 0.7
CB A:ASP187 2.9 36.8 1.0
ND1 A:HIS41 3.1 38.2 1.0
CA A:ASP187 3.3 38.3 1.0
CE1 A:HIS41 3.7 38.8 1.0
O A:HOH554 3.7 26.1 1.0
CG A:HIS41 3.8 35.4 1.0
C A:ASP187 3.8 40.9 1.0
O A:HIS164 3.9 33.1 1.0
SD A:MET165 3.9 52.6 1.0
C4 A:P0X404 4.0 46.3 0.7
C2 A:P0X404 4.0 47.3 0.7
CG A:MET165 4.1 43.2 1.0
CB A:HIS41 4.1 31.4 1.0
O A:ASP187 4.2 40.2 1.0
CG A:ASP187 4.2 35.1 1.0
CB A:HIS164 4.2 30.4 1.0
C A:HIS164 4.4 32.6 1.0
N A:ARG188 4.4 43.6 1.0
CB A:MET165 4.4 37.5 1.0
C3 A:P0X404 4.5 46.8 0.7
NE2 A:HIS41 4.5 38.9 1.0
CD2 A:HIS41 4.6 37.1 1.0
N A:ASP187 4.6 37.8 1.0
CZ A:PHE181 4.6 31.2 1.0
ND1 A:HIS164 4.6 31.1 1.0
OD2 A:ASP187 4.6 32.0 1.0
OH A:TYR54 4.6 39.0 1.0
CA A:HIS164 4.9 30.8 1.0
CE A:MET49 4.9 67.5 1.0
SD A:MET49 5.0 70.6 1.0
CG A:HIS164 5.0 30.0 1.0
N A:MET165 5.0 33.9 1.0
CA A:MET165 5.0 36.0 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: Mon Jul 29 21:25:16 2024

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