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Chlorine in PDB 7gkl: 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 Sam-Unk-2684B532-12 (Mpro-P0925)

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 Sam-Unk-2684B532-12 (Mpro-P0925)

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 Sam-Unk-2684B532-12 (Mpro-P0925):
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 Sam-Unk-2684B532-12 (Mpro-P0925), PDB code: 7gkl 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) 71.72 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.34, 99.58, 103.38, 90, 90, 90
R / Rfree (%) 23.9 / 27.7

Other elements in 7gkl:

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 Sam-Unk-2684B532-12 (Mpro-P0925) also contains other interesting chemical elements:

Fluorine (F) 3 atoms

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 Sam-Unk-2684B532-12 (Mpro-P0925) (pdb code 7gkl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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 Sam-Unk-2684B532-12 (Mpro-P0925), PDB code: 7gkl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gkl

Go back to Chlorine Binding Sites List in 7gkl
Chlorine binding site 1 out of 2 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 Sam-Unk-2684B532-12 (Mpro-P0925)


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 Sam-Unk-2684B532-12 (Mpro-P0925) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:36.1
occ:1.00
 NE2 A:GLN110 3.2 36.7 1.0
N A:GLN107 3.3 36.6 1.0
O A:HOH655 3.5 57.6 1.0
CA A:ILE106 3.7 34.8 1.0
CG A:GLN110 3.8 33.6 1.0
CB A:GLN110 3.8 33.0 1.0
CB A:ILE106 3.9 34.8 1.0
CD A:GLN110 3.9 36.6 1.0
C A:ILE106 3.9 36.0 1.0
CB A:GLN107 4.1 38.8 1.0
CG2 A:ILE106 4.1 35.0 1.0
CG A:GLN107 4.2 43.2 1.0
CA A:GLN107 4.2 37.1 1.0
O A:GLN107 4.5 38.0 1.0
O A:ARG105 4.7 35.3 1.0
O A:HOH524 4.8 48.6 1.0
O A:HOH661 4.8 31.0 1.0
C A:GLN107 4.9 37.3 1.0
N A:ILE106 5.0 34.3 1.0

Chlorine binding site 2 out of 2 in 7gkl

Go back to Chlorine Binding Sites List in 7gkl
Chlorine binding site 2 out of 2 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 Sam-Unk-2684B532-12 (Mpro-P0925)


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 Sam-Unk-2684B532-12 (Mpro-P0925) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:51.9
occ:0.73
 CL A:QXX408 0.0 51.9 0.7
C12 A:QXX408 1.7 51.5 0.7
C13 A:QXX408 2.7 51.0 0.7
C11 A:QXX408 2.7 51.6 0.7
CD2 A:HIS41 3.5 42.8 1.0
CB A:ASP187 3.6 42.3 1.0
CA A:ASP187 3.6 43.0 1.0
CB A:MET165 3.7 40.8 1.0
SD A:MET165 3.8 52.0 1.0
CE A:MET49 3.8 71.6 1.0
O A:HIS164 3.8 38.4 1.0
C A:ASP187 4.0 44.4 1.0
C10 A:QXX408 4.0 51.6 0.7
C8 A:QXX408 4.0 50.6 0.7
NE2 A:HIS41 4.0 43.8 1.0
CG A:HIS41 4.1 41.8 1.0
CG A:MET165 4.3 43.2 1.0
N A:ARG188 4.3 46.1 1.0
C A:HIS164 4.3 37.0 1.0
C9 A:QXX408 4.5 51.3 0.7
CB A:HIS41 4.5 39.4 1.0
O A:ASP187 4.6 44.2 1.0
CB A:HIS164 4.7 34.2 1.0
CA A:MET165 4.7 39.3 1.0
CE1 A:HIS41 4.8 44.0 1.0
N A:MET165 4.8 38.1 1.0
ND1 A:HIS41 4.9 43.8 1.0
N A:ASP187 4.9 42.9 1.0
O A:VAL186 4.9 43.9 1.0
O A:HOH536 4.9 30.5 1.0
CG A:ASP187 5.0 42.5 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 01:44:38 2025

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