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Chlorine in PDB 7gkc: 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-9C80C481-1 (Mpro-P0845)

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-9C80C481-1 (Mpro-P0845)

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-9C80C481-1 (Mpro-P0845):
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-9C80C481-1 (Mpro-P0845), PDB code: 7gkc 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) 37.82 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.27, 98.9, 103.14, 90, 90, 90
R / Rfree (%) 23 / 26.8

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-9C80C481-1 (Mpro-P0845) (pdb code 7gkc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where 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-9C80C481-1 (Mpro-P0845), PDB code: 7gkc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gkc

Go back to Chlorine Binding Sites List in 7gkc
Chlorine binding site 1 out of 3 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-9C80C481-1 (Mpro-P0845)


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-9C80C481-1 (Mpro-P0845) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:32.5
occ:1.00
 NE2 A:GLN110 3.2 31.4 1.0
N A:GLN107 3.2 32.0 1.0
CA A:ILE106 3.7 31.4 1.0
CB A:GLN110 3.8 29.2 1.0
CG A:GLN110 3.8 30.5 1.0
CB A:ILE106 3.8 31.3 1.0
C A:ILE106 3.9 32.4 1.0
CD A:GLN110 4.0 32.1 1.0
CB A:GLN107 4.1 34.5 1.0
CA A:GLN107 4.2 32.9 1.0
O A:HOH652 4.2 50.3 1.0
CG2 A:ILE106 4.2 31.3 1.0
CG A:GLN107 4.3 38.5 1.0
O A:GLN107 4.5 32.9 1.0
O A:HOH663 4.6 38.0 1.0
O A:ARG105 4.7 34.3 1.0
C A:GLN107 4.9 32.9 1.0
N A:ILE106 4.9 31.7 1.0

Chlorine binding site 2 out of 3 in 7gkc

Go back to Chlorine Binding Sites List in 7gkc
Chlorine binding site 2 out of 3 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-9C80C481-1 (Mpro-P0845)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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-9C80C481-1 (Mpro-P0845) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:45.8
occ:0.85
 CL A:QVJ408 0.0 45.8 0.8
C10 A:QVJ408 1.7 46.6 0.8
C11 A:QVJ408 2.7 47.1 0.8
C9 A:QVJ408 2.7 47.2 0.8
CB A:ASP187 3.4 38.7 1.0
CA A:ASP187 3.4 38.6 1.0
CD2 A:HIS41 3.5 38.3 1.0
CB A:MET165 3.6 34.2 1.0
O A:HIS164 3.6 32.2 1.0
SD A:MET165 3.9 50.8 1.0
CG A:MET165 3.9 39.1 1.0
C8 A:QVJ408 4.0 47.7 0.8
C12 A:QVJ408 4.0 47.8 0.8
C A:ASP187 4.0 39.7 1.0
C A:HIS164 4.0 31.6 1.0
CB A:HIS164 4.0 30.2 1.0
NE2 A:HIS41 4.1 39.7 1.0
CE A:MET49 4.3 68.6 1.0
CG A:HIS41 4.4 37.8 1.0
CZ A:PHE181 4.4 32.8 1.0
N A:ARG188 4.5 40.6 1.0
C7 A:QVJ408 4.5 48.1 0.8
N A:MET165 4.5 31.4 1.0
CA A:MET165 4.5 32.8 1.0
O A:ASP187 4.6 40.0 1.0
N A:ASP187 4.6 38.6 1.0
O A:VAL186 4.6 39.6 1.0
CA A:HIS164 4.6 30.4 1.0
O A:HOH547 4.7 28.0 1.0
CD2 A:HIS164 4.8 29.5 1.0
CG A:ASP187 4.9 40.1 1.0
CG A:HIS164 4.9 29.5 1.0
CB A:HIS41 4.9 36.1 1.0

Chlorine binding site 3 out of 3 in 7gkc

Go back to Chlorine Binding Sites List in 7gkc
Chlorine binding site 3 out of 3 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-9C80C481-1 (Mpro-P0845)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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-9C80C481-1 (Mpro-P0845) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:88.6
occ:1.00
 CL B:QVJ403 0.0 88.6 1.0
C10 B:QVJ403 1.7 88.6 1.0
C9 B:QVJ403 2.7 88.6 1.0
C11 B:QVJ403 2.7 88.6 1.0
CA B:ASP187 3.2 43.1 1.0
CB B:ASP187 3.2 42.0 1.0
CD2 B:HIS41 3.4 43.1 1.0
C B:ASP187 3.7 46.9 1.0
O B:HIS164 3.9 35.3 1.0
CB B:MET165 3.9 37.6 1.0
C8 B:QVJ403 4.0 88.9 1.0
C12 B:QVJ403 4.0 88.7 1.0
SD B:MET165 4.0 57.7 1.0
CG B:MET165 4.1 42.8 1.0
NE2 B:HIS41 4.1 44.2 1.0
N B:ARG188 4.1 49.5 1.0
CG B:HIS41 4.2 42.4 1.0
O B:ASP187 4.2 47.7 1.0
CB B:HIS164 4.3 33.7 1.0
C B:HIS164 4.3 34.9 1.0
N B:ASP187 4.5 41.3 1.0
C7 B:QVJ403 4.5 88.9 1.0
O B:VAL186 4.5 40.4 1.0
O B:HOH534 4.5 30.4 1.0
CB B:HIS41 4.6 41.2 1.0
CG B:ASP187 4.7 42.1 1.0
CZ B:PHE181 4.8 34.8 1.0
N B:MET165 4.9 34.8 1.0
CD2 B:HIS164 4.9 36.0 1.0
CA B:HIS164 4.9 33.3 1.0
CA B:MET165 4.9 35.6 1.0
C B:VAL186 5.0 40.2 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 01:43:19 2025

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