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Chlorine in PDB 7gmh: 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 Mat-Pos-90FD5F68-37 (Mpro-P2183)

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 Mat-Pos-90FD5F68-37 (Mpro-P2183)

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 Mat-Pos-90FD5F68-37 (Mpro-P2183):
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 Mat-Pos-90FD5F68-37 (Mpro-P2183), PDB code: 7gmh 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) 36.14 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.858, 100.287, 104.282, 90, 90, 90
R / Rfree (%) 21.1 / 23.6

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 Mat-Pos-90FD5F68-37 (Mpro-P2183) (pdb code 7gmh). 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 Mat-Pos-90FD5F68-37 (Mpro-P2183), PDB code: 7gmh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gmh

Go back to Chlorine Binding Sites List in 7gmh
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 Mat-Pos-90FD5F68-37 (Mpro-P2183)


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 Mat-Pos-90FD5F68-37 (Mpro-P2183) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:26.1
occ:1.00
 N A:GLN107 3.2 25.0 1.0
NE2 A:GLN110 3.3 28.7 1.0
CA A:ILE106 3.7 24.5 1.0
CG A:GLN110 3.8 25.2 1.0
CB A:GLN110 3.8 23.2 1.0
CB A:ILE106 3.9 24.5 1.0
C A:ILE106 3.9 24.7 1.0
CB A:GLN107 4.0 26.5 1.0
CD A:GLN110 4.0 28.9 1.0
CA A:GLN107 4.2 25.6 1.0
CG A:GLN107 4.2 30.3 1.0
CG2 A:ILE106 4.2 24.2 1.0
O A:GLN107 4.5 26.3 1.0
O A:ARG105 4.7 27.6 1.0
C A:GLN107 4.8 26.3 1.0
O A:HOH698 4.9 28.7 1.0
N A:ILE106 4.9 24.5 1.0

Chlorine binding site 2 out of 3 in 7gmh

Go back to Chlorine Binding Sites List in 7gmh
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 Mat-Pos-90FD5F68-37 (Mpro-P2183)


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 Mat-Pos-90FD5F68-37 (Mpro-P2183) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:42.8
occ:0.86
 CL A:RJX408 0.0 42.8 0.9
C14 A:RJX408 1.7 41.7 0.9
C15 A:RJX408 2.7 40.7 0.9
C13 A:RJX408 2.7 41.4 0.9
CD2 A:HIS41 3.5 32.1 1.0
CA A:ASP187 3.5 31.4 1.0
CB A:ASP187 3.5 30.6 1.0
CE A:MET49 3.7 49.8 1.0
SD A:MET165 3.8 44.4 1.0
CB A:MET165 3.8 29.2 1.0
C A:ASP187 3.9 32.7 1.0
O A:HIS164 3.9 26.3 1.0
C12 A:RJX408 4.0 41.0 0.9
C10 A:RJX408 4.0 39.9 0.9
NE2 A:HIS41 4.1 33.0 1.0
CG A:HIS41 4.1 30.9 1.0
CG A:MET165 4.3 33.4 1.0
N A:ARG188 4.3 33.5 1.0
C A:HIS164 4.5 25.2 1.0
O A:ASP187 4.5 33.0 1.0
C11 A:RJX408 4.5 40.6 0.9
CB A:HIS41 4.5 28.4 1.0
CB A:HIS164 4.6 22.7 1.0
O A:HOH526 4.7 24.5 1.0
N A:ASP187 4.8 31.6 1.0
O A:VAL186 4.8 32.5 1.0
CE1 A:HIS41 4.9 33.2 1.0
CA A:MET165 4.9 27.4 1.0
ND1 A:HIS41 4.9 32.9 1.0
CG A:ASP187 4.9 31.8 1.0
N A:MET165 5.0 25.8 1.0

Chlorine binding site 3 out of 3 in 7gmh

Go back to Chlorine Binding Sites List in 7gmh
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 Mat-Pos-90FD5F68-37 (Mpro-P2183)


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 Mat-Pos-90FD5F68-37 (Mpro-P2183) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:50.4
occ:0.86
 CL B:RJX404 0.0 50.4 0.9
C14 B:RJX404 1.7 49.9 0.9
C15 B:RJX404 2.7 49.6 0.9
C13 B:RJX404 2.7 49.7 0.9
CA B:ASP187 3.4 36.4 1.0
CB B:ASP187 3.5 37.0 1.0
CD2 B:HIS41 3.5 43.8 1.0
SD B:MET165 3.7 51.9 1.0
CB B:MET165 3.7 32.3 1.0
O B:HIS164 3.8 28.0 1.0
C B:ASP187 3.8 40.2 1.0
C12 B:RJX404 4.0 49.6 0.9
C10 B:RJX404 4.0 49.3 0.9
NE2 B:HIS41 4.0 45.6 1.0
N B:ARG188 4.0 42.4 1.0
CG B:MET165 4.2 37.3 1.0
CG B:HIS41 4.2 42.1 1.0
C B:HIS164 4.3 27.2 1.0
CB B:HIS164 4.3 24.4 1.0
O B:ASP187 4.5 40.9 1.0
C11 B:RJX404 4.5 49.5 0.9
CE B:MET49 4.6 117.5 1.0
CB B:HIS41 4.7 38.2 1.0
N B:ASP187 4.7 34.0 1.0
O B:VAL186 4.7 33.5 1.0
O B:HOH539 4.7 24.4 1.0
N B:MET165 4.8 28.1 1.0
CA B:MET165 4.8 29.6 1.0
CA B:HIS164 4.9 24.9 1.0
CD2 B:HIS164 4.9 25.5 1.0
CG B:ASP187 4.9 38.3 1.0
CE1 B:HIS41 4.9 45.7 1.0
CZ B:PHE181 4.9 27.1 1.0
CA B:ARG188 5.0 44.9 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: Mon Jul 29 22:00:47 2024

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