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Chlorine in PDB 7gcu: 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-25 (Mpro-X10787)

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-25 (Mpro-X10787)

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-25 (Mpro-X10787):
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-25 (Mpro-X10787), PDB code: 7gcu 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) 33.70 / 1.54
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.974, 53.101, 44.259, 90, 102.88, 90
R / Rfree (%) 16.2 / 20.8

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 Bar-Com-0F94FC3D-25 (Mpro-X10787) (pdb code 7gcu). 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 Bar-Com-0F94FC3D-25 (Mpro-X10787), PDB code: 7gcu:

Chlorine binding site 1 out of 1 in 7gcu

Go back to Chlorine Binding Sites List in 7gcu
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 Bar-Com-0F94FC3D-25 (Mpro-X10787)


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 Bar-Com-0F94FC3D-25 (Mpro-X10787) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:35.0
occ:1.00
 CL A:LT9404 0.0 35.0 1.0
C15 A:LT9404 1.7 35.9 1.0
C16 A:LT9404 2.7 35.9 1.0
C14 A:LT9404 2.7 36.6 1.0
ND1 A:HIS41 3.2 22.9 1.0
CB A:ASP187 3.2 20.3 1.0
CA A:ASP187 3.4 21.5 1.0
O A:HIS164 3.7 19.7 1.0
CE1 A:HIS41 3.7 23.0 1.0
CB A:MET165 3.8 23.9 1.0
C A:ASP187 3.9 22.8 1.0
CE A:MET49 3.9 37.1 1.0
C13 A:LT9404 4.0 37.3 1.0
C11 A:LT9404 4.0 36.8 1.0
CG A:HIS41 4.0 21.9 1.0
SD A:MET165 4.0 34.4 1.0
O A:HOH581 4.1 19.3 1.0
C A:HIS164 4.2 18.9 1.0
CB A:HIS164 4.2 17.3 1.0
O A:ASP187 4.3 22.7 1.0
N A:ARG188 4.3 25.1 1.0
CG A:MET165 4.3 26.0 1.0
CB A:HIS41 4.4 20.8 1.0
C12 A:LT9404 4.5 37.4 1.0
NE2 A:HIS41 4.6 23.9 1.0
CG A:ASP187 4.6 19.8 1.0
N A:ASP187 4.8 21.0 1.0
CA A:HIS164 4.8 18.0 1.0
N A:MET165 4.8 20.3 1.0
CA A:MET165 4.8 21.8 1.0
CD2 A:HIS41 4.8 22.9 1.0
ND1 A:HIS164 4.8 16.7 1.0
CZ A:PHE181 4.9 17.4 1.0
OH A:TYR54 4.9 23.1 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: Sun Jul 13 01:21:13 2025

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