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Chlorine in PDB 7gm7: 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-A577C8A2-1 (Mpro-P2099)

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-A577C8A2-1 (Mpro-P2099)

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-A577C8A2-1 (Mpro-P2099):
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-A577C8A2-1 (Mpro-P2099), PDB code: 7gm7 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) 72.37 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.869, 100.586, 104.191, 90, 90, 90
R / Rfree (%) 22.5 / 25.6

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 Alp-Pos-A577C8A2-1 (Mpro-P2099) (pdb code 7gm7). 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-A577C8A2-1 (Mpro-P2099), PDB code: 7gm7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gm7

Go back to Chlorine Binding Sites List in 7gm7
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-A577C8A2-1 (Mpro-P2099)


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-A577C8A2-1 (Mpro-P2099) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:26.4
occ:1.00
 NE2 A:GLN110 3.2 28.1 1.0
N A:GLN107 3.3 24.1 1.0
CA A:ILE106 3.7 22.4 1.0
CG A:GLN110 3.7 24.7 1.0
CB A:GLN110 3.8 22.2 1.0
CB A:ILE106 3.9 21.6 1.0
CD A:GLN110 3.9 28.3 1.0
C A:ILE106 4.0 23.7 1.0
CB A:GLN107 4.1 26.2 1.0
CG A:GLN107 4.1 31.0 1.0
CG2 A:ILE106 4.3 21.3 1.0
CA A:GLN107 4.3 24.8 1.0
O A:GLN107 4.5 24.9 1.0
O A:HOH666 4.8 25.3 1.0
O A:ARG105 4.8 23.7 1.0
C A:GLN107 4.9 25.4 1.0
N A:ILE106 5.0 22.1 1.0

Chlorine binding site 2 out of 3 in 7gm7

Go back to Chlorine Binding Sites List in 7gm7
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-A577C8A2-1 (Mpro-P2099)


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-A577C8A2-1 (Mpro-P2099) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:25.7
occ:0.74
 CL A:RI1407 0.0 25.7 0.7
C A:RI1407 1.7 25.8 0.7
C1 A:RI1407 2.7 26.0 0.7
C5 A:RI1407 2.7 26.0 0.7
CB A:ASP187 3.3 34.6 1.0
CD2 A:HIS41 3.5 31.9 1.0
CA A:ASP187 3.5 34.4 1.0
O A:HIS164 3.6 25.0 1.0
CB A:MET165 3.7 27.3 1.0
NE2 A:HIS41 4.0 33.0 1.0
C2 A:RI1407 4.0 26.5 0.7
C4 A:RI1407 4.0 26.5 0.7
CB A:HIS164 4.0 22.0 1.0
C A:HIS164 4.0 23.8 1.0
SD A:MET165 4.1 40.0 1.0
C A:ASP187 4.1 36.1 1.0
CG A:MET165 4.1 30.6 1.0
CG A:HIS41 4.2 30.1 1.0
CE A:MET49 4.3 51.5 1.0
O A:HOH519 4.4 16.8 1.0
C3 A:RI1407 4.5 26.9 0.7
O A:ASP187 4.6 36.5 1.0
N A:MET165 4.6 23.9 1.0
CA A:HIS164 4.6 22.1 1.0
CD2 A:HIS164 4.6 20.8 1.0
CA A:MET165 4.7 25.3 1.0
CZ A:PHE181 4.7 22.8 1.0
CB A:HIS41 4.7 26.8 1.0
N A:ASP187 4.7 33.9 1.0
N A:ARG188 4.7 37.4 1.0
CG A:HIS164 4.7 21.1 1.0
CG A:ASP187 4.8 35.9 1.0
O A:VAL186 4.8 33.4 1.0
CE1 A:HIS41 4.8 33.0 1.0
ND1 A:HIS41 5.0 32.4 1.0

Chlorine binding site 3 out of 3 in 7gm7

Go back to Chlorine Binding Sites List in 7gm7
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-A577C8A2-1 (Mpro-P2099)


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-A577C8A2-1 (Mpro-P2099) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:35.0
occ:0.74
 CL B:RI1405 0.0 35.0 0.7
C B:RI1405 1.7 35.5 0.7
C1 B:RI1405 2.7 35.9 0.7
C5 B:RI1405 2.7 35.8 0.7
CB B:ASP187 3.4 33.6 1.0
CA B:ASP187 3.5 33.2 1.0
CD2 B:HIS41 3.6 40.1 1.0
CB B:MET165 3.7 30.2 1.0
O B:HIS164 3.7 27.1 1.0
C2 B:RI1405 4.0 36.2 0.7
C B:ASP187 4.0 37.1 1.0
C4 B:RI1405 4.0 36.2 0.7
SD B:MET165 4.0 49.5 1.0
CB B:HIS164 4.0 24.8 1.0
NE2 B:HIS41 4.1 41.8 1.0
C B:HIS164 4.1 26.4 1.0
CG B:MET165 4.1 34.9 1.0
CG B:HIS41 4.4 38.7 1.0
N B:ARG188 4.4 39.6 1.0
C3 B:RI1405 4.5 36.6 0.7
O B:ASP187 4.5 37.7 1.0
O B:HOH520 4.5 22.4 1.0
N B:MET165 4.6 27.0 1.0
CA B:HIS164 4.6 24.3 1.0
O B:VAL186 4.7 29.3 1.0
CA B:MET165 4.7 28.2 1.0
CZ B:PHE181 4.7 22.2 1.0
N B:ASP187 4.7 30.5 1.0
CD2 B:HIS164 4.7 26.5 1.0
CG B:HIS164 4.8 25.9 1.0
CG B:ASP187 4.8 34.0 1.0
CB B:HIS41 4.8 35.6 1.0
CE1 B:HIS41 4.9 42.0 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 01:54:30 2025

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