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Chlorine in PDB 7ggy: 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 Alp-Pos-966F8DA6-2 (Mpro-X12717)

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 Alp-Pos-966F8DA6-2 (Mpro-X12717)

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 Alp-Pos-966F8DA6-2 (Mpro-X12717):
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 Alp-Pos-966F8DA6-2 (Mpro-X12717), PDB code: 7ggy 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) 18.61 / 2.17
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.86, 53.31, 44.65, 90, 101.6, 90
R / Rfree (%) 21.3 / 27.8

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 Alp-Pos-966F8DA6-2 (Mpro-X12717) (pdb code 7ggy). 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 Alp-Pos-966F8DA6-2 (Mpro-X12717), PDB code: 7ggy:

Chlorine binding site 1 out of 1 in 7ggy

Go back to Chlorine Binding Sites List in 7ggy
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 Alp-Pos-966F8DA6-2 (Mpro-X12717)


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 Alp-Pos-966F8DA6-2 (Mpro-X12717) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:44.8
occ:0.82
 CL A:PUU404 0.0 44.8 0.8
C17 A:PUU404 1.7 43.7 0.8
C16 A:PUU404 2.7 43.2 0.8
C18 A:PUU404 2.7 43.5 0.8
CB A:ASP187 2.9 32.9 1.0
CA A:ASP187 3.1 33.8 1.0
C A:ASP187 3.7 34.6 1.0
ND1 A:HIS41 3.7 32.8 1.0
CB A:MET165 3.8 37.4 1.0
C15 A:PUU404 4.0 42.9 0.8
C19 A:PUU404 4.0 43.3 0.8
O A:HIS164 4.0 34.1 1.0
CG A:MET165 4.1 40.7 1.0
O A:HOH534 4.1 23.6 1.0
CE1 A:HIS41 4.1 33.1 1.0
CE A:MET49 4.2 46.1 1.0
O A:ASP187 4.2 33.8 1.0
CB A:HIS164 4.2 32.0 1.0
N A:ARG188 4.2 36.1 1.0
SD A:MET165 4.2 49.2 1.0
C A:HIS164 4.3 33.9 1.0
N A:ASP187 4.3 34.4 1.0
CG A:ASP187 4.3 33.2 1.0
CG A:HIS41 4.4 31.1 1.0
C20 A:PUU404 4.5 43.2 0.8
CZ A:PHE181 4.6 32.4 1.0
O A:VAL186 4.6 34.6 1.0
N A:MET165 4.7 35.2 1.0
CB A:HIS41 4.7 30.4 1.0
ND1 A:HIS164 4.8 34.0 1.0
OD2 A:ASP187 4.8 32.8 1.0
CA A:MET165 4.8 36.4 1.0
CA A:HIS164 4.8 31.9 1.0
OH A:TYR54 4.9 38.6 1.0
C A:VAL186 4.9 34.6 1.0
NE2 A:HIS41 4.9 32.5 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 01:27:24 2025

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