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Chlorine in PDB 7gn2: 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 Edj-Med-E69ED63D-1 (Mpro-P2273)

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 Edj-Med-E69ED63D-1 (Mpro-P2273)

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 Edj-Med-E69ED63D-1 (Mpro-P2273):
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 Edj-Med-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2 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) 33.91 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.827, 99.708, 104.049, 90, 90, 90
R / Rfree (%) 21.6 / 24.2

Other elements in 7gn2:

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 Edj-Med-E69ED63D-1 (Mpro-P2273) also contains other interesting chemical elements:

Fluorine (F) 2 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 Edj-Med-E69ED63D-1 (Mpro-P2273) (pdb code 7gn2). 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 Edj-Med-E69ED63D-1 (Mpro-P2273), PDB code: 7gn2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gn2

Go back to Chlorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:18.9
occ:1.00
 NE2 A:GLN110 3.1 21.1 1.0
N A:GLN107 3.3 18.6 1.0
CA A:ILE106 3.7 17.5 1.0
CB A:GLN110 3.9 16.0 1.0
CG A:GLN110 3.9 17.0 1.0
CB A:ILE106 3.9 17.3 1.0
C A:ILE106 3.9 18.0 1.0
CD A:GLN110 4.0 20.8 1.0
CB A:GLN107 4.1 22.1 1.0
CG2 A:ILE106 4.2 17.1 1.0
CG A:GLN107 4.2 27.2 1.0
CA A:GLN107 4.2 20.1 1.0
O A:GLN107 4.6 21.6 1.0
O A:ARG105 4.8 20.2 1.0
O A:HOH669 4.8 26.5 1.0
C A:GLN107 4.9 21.2 1.0
N A:ILE106 5.0 17.4 1.0

Chlorine binding site 2 out of 3 in 7gn2

Go back to Chlorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:43.0
occ:1.00
 CL A:RS6408 0.0 43.0 1.0
C19 A:RS6408 1.7 43.7 1.0
C20 A:RS6408 2.7 44.0 1.0
C18 A:RS6408 2.7 43.6 1.0
ND1 A:HIS41 3.4 26.9 1.0
CB A:ASP187 3.5 24.4 1.0
CA A:ASP187 3.6 25.1 1.0
O A:HIS164 3.7 20.9 1.0
CE1 A:HIS41 3.9 27.1 1.0
CB A:MET165 3.9 23.8 1.0
C21 A:RS6408 4.0 44.3 1.0
C17 A:RS6408 4.0 43.8 1.0
SD A:MET165 4.0 36.3 1.0
CG A:HIS41 4.0 24.5 1.0
C A:ASP187 4.1 26.6 1.0
CE A:MET49 4.2 51.1 1.0
C A:HIS164 4.2 19.9 1.0
CB A:HIS164 4.3 18.4 1.0
CG A:MET165 4.3 27.2 1.0
CB A:HIS41 4.5 22.3 1.0
O A:HOH531 4.5 14.0 1.0
C22 A:RS6408 4.5 44.5 1.0
O A:ASP187 4.5 26.3 1.0
N A:ARG188 4.6 28.0 1.0
NE2 A:HIS41 4.6 26.6 1.0
CD2 A:HIS41 4.7 25.4 1.0
N A:MET165 4.8 19.9 1.0
CA A:HIS164 4.8 18.2 1.0
CA A:MET165 4.9 21.2 1.0
CG A:ASP187 4.9 24.5 1.0
N A:ASP187 4.9 25.5 1.0
ND1 A:HIS164 4.9 18.9 1.0

Chlorine binding site 3 out of 3 in 7gn2

Go back to Chlorine Binding Sites List in 7gn2
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 Edj-Med-E69ED63D-1 (Mpro-P2273)


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 Edj-Med-E69ED63D-1 (Mpro-P2273) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:34.5
occ:0.76
 CL B:RS6405 0.0 34.5 0.8
C19 B:RS6405 1.7 34.5 0.8
C20 B:RS6405 2.7 34.7 0.8
C18 B:RS6405 2.7 34.7 0.8
CB B:ASP187 3.3 24.5 1.0
CA B:ASP187 3.4 24.6 1.0
ND1 B:HIS41 3.5 28.1 1.0
O B:HIS164 3.8 20.5 1.0
SD B:MET165 3.9 38.0 1.0
CB B:MET165 3.9 22.3 1.0
C B:ASP187 3.9 27.8 1.0
CE1 B:HIS41 3.9 29.0 1.0
C21 B:RS6405 4.0 35.2 0.8
C17 B:RS6405 4.0 35.1 0.8
CE B:MET49 4.1 46.7 1.0
N B:ARG188 4.2 29.5 1.0
CG B:MET165 4.2 26.8 1.0
CB B:HIS164 4.2 17.8 1.0
CG B:HIS41 4.3 26.2 1.0
C B:HIS164 4.3 19.7 1.0
O B:HOH553 4.5 13.4 1.0
C22 B:RS6405 4.5 35.7 0.8
O B:ASP187 4.6 28.2 1.0
N B:ASP187 4.7 23.1 1.0
CB B:HIS41 4.7 23.8 1.0
O B:VAL186 4.7 23.1 1.0
NE2 B:HIS41 4.7 28.8 1.0
CG B:ASP187 4.8 26.3 1.0
N B:MET165 4.8 19.6 1.0
CA B:HIS164 4.8 18.1 1.0
ND1 B:HIS164 4.9 20.9 1.0
CA B:MET165 4.9 21.1 1.0
CZ B:PHE181 4.9 20.1 1.0
CD2 B:HIS41 5.0 27.8 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: Thu Dec 28 02:51:46 2023

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