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Chlorine in PDB 7gcg: 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-83B26C96-21 (Mpro-X10606)

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-83B26C96-21 (Mpro-X10606)

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-83B26C96-21 (Mpro-X10606):
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-83B26C96-21 (Mpro-X10606), PDB code: 7gcg 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) 55.69 / 1.89
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.648, 53.419, 44.562, 90, 101.46, 90
R / Rfree (%) 19.9 / 24.6

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 Jan-Ghe-83B26C96-21 (Mpro-X10606) (pdb code 7gcg). 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 Jan-Ghe-83B26C96-21 (Mpro-X10606), PDB code: 7gcg:

Chlorine binding site 1 out of 1 in 7gcg

Go back to Chlorine Binding Sites List in 7gcg
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 Jan-Ghe-83B26C96-21 (Mpro-X10606)


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 Jan-Ghe-83B26C96-21 (Mpro-X10606) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:38.1
occ:0.40
 CL A:LKI405 0.0 38.1 0.4
C10 A:LKI405 1.7 38.6 0.4
C11 A:LKI405 2.7 38.7 0.4
C9 A:LKI405 2.7 38.8 0.4
CD2 A:HIS41 3.4 30.2 1.0
CB A:MET165 3.4 30.6 1.0
CB A:ASP187 3.5 27.5 1.0
CA A:ASP187 3.6 28.6 1.0
SD A:MET165 3.7 46.6 1.0
O A:HIS164 3.7 26.5 1.0
NE2 A:HIS41 3.9 31.7 1.0
CE A:MET49 3.9 52.6 1.0
CG A:MET165 3.9 35.3 1.0
C A:ASP187 3.9 30.1 1.0
C6 A:LKI405 4.0 38.7 0.4
C8 A:LKI405 4.0 38.8 0.4
CG A:HIS41 4.1 28.9 1.0
C A:HIS164 4.2 26.0 1.0
N A:ARG188 4.3 31.3 1.0
CB A:HIS164 4.4 24.2 1.0
O A:ASP187 4.5 29.9 1.0
C7 A:LKI405 4.5 38.7 0.4
CA A:MET165 4.5 28.9 1.0
N A:MET165 4.6 26.9 1.0
CB A:HIS41 4.6 26.5 1.0
O A:HOH579 4.7 20.8 1.0
CE1 A:HIS41 4.8 31.4 1.0
CA A:HIS164 4.9 24.4 1.0
N A:ASP187 4.9 28.7 1.0
ND1 A:HIS41 4.9 30.9 1.0
CG A:ASP187 4.9 27.8 1.0
O A:VAL186 5.0 30.0 1.0
CZ A:PHE181 5.0 25.8 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 01:20:58 2025

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