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Chlorine in PDB 7gj9: 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-C3A96089-4 (Mpro-P0186)

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-C3A96089-4 (Mpro-P0186)

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-C3A96089-4 (Mpro-P0186):
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-C3A96089-4 (Mpro-P0186), PDB code: 7gj9 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) 56.02 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.99, 97.75, 102.16, 90, 90, 90
R / Rfree (%) 24.5 / 29.9

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-C3A96089-4 (Mpro-P0186) (pdb code 7gj9). 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-C3A96089-4 (Mpro-P0186), PDB code: 7gj9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gj9

Go back to Chlorine Binding Sites List in 7gj9
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-C3A96089-4 (Mpro-P0186)


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-C3A96089-4 (Mpro-P0186) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:61.0
occ:0.75
 CL A:QL3403 0.0 61.0 0.8
C12 A:QL3403 1.7 60.8 0.8
C13 A:QL3403 2.7 60.0 0.8
C11 A:QL3403 2.7 61.3 0.8
CD2 A:HIS41 3.3 49.1 1.0
CB A:ASP187 3.3 50.4 1.0
CA A:ASP187 3.4 50.1 1.0
C A:ASP187 3.7 52.5 1.0
CE A:MET165 3.7 65.3 1.0
CB A:MET165 3.9 50.3 1.0
CG A:MET165 3.9 54.8 1.0
O A:ASP187 3.9 52.5 1.0
O A:HIS164 4.0 46.6 1.0
C10 A:QL3403 4.0 61.3 0.8
C8 A:QL3403 4.0 59.3 0.8
NE2 A:HIS41 4.0 50.4 1.0
CG A:HIS41 4.0 48.2 1.0
N A:ARG188 4.3 54.1 1.0
SD A:MET165 4.4 65.9 1.0
C A:HIS164 4.4 45.7 1.0
CB A:HIS41 4.4 47.2 1.0
C9 A:QL3403 4.5 60.5 0.8
CB A:HIS164 4.5 40.7 1.0
O A:HOH521 4.6 27.4 1.0
CG A:ASP187 4.7 50.4 1.0
N A:ASP187 4.7 49.2 1.0
O A:VAL186 4.8 47.7 1.0
CA A:MET165 4.8 48.8 1.0
N A:MET165 4.9 47.4 1.0
CE1 A:HIS41 4.9 50.0 1.0
ND1 A:HIS41 5.0 49.7 1.0

Chlorine binding site 2 out of 3 in 7gj9

Go back to Chlorine Binding Sites List in 7gj9
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-C3A96089-4 (Mpro-P0186)


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-C3A96089-4 (Mpro-P0186) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:69.6
occ:0.90
 CL B:QL3406 0.0 69.6 0.9
C12 B:QL3406 1.7 69.5 0.9
C13 B:QL3406 2.7 69.2 0.9
C11 B:QL3406 2.7 69.5 0.9
CA B:ASP187 3.5 58.7 1.0
CB B:ASP187 3.5 58.2 1.0
CB B:MET165 3.6 47.0 1.0
SD B:MET165 3.7 60.6 1.0
CD2 B:HIS41 3.7 55.6 1.0
O B:HIS164 3.7 45.9 1.0
C B:ASP187 3.9 62.1 1.0
C10 B:QL3406 4.0 69.5 0.9
C8 B:QL3406 4.0 68.9 0.9
O B:ASP187 4.1 62.7 1.0
CG B:MET165 4.2 50.9 1.0
C B:HIS164 4.3 45.0 1.0
CG B:HIS41 4.3 54.4 1.0
NE2 B:HIS41 4.4 56.7 1.0
C9 B:QL3406 4.5 69.4 0.9
CB B:HIS164 4.5 44.0 1.0
N B:ARG188 4.6 64.4 1.0
CB B:HIS41 4.7 52.3 1.0
O B:HOH531 4.7 32.8 1.0
CA B:MET165 4.7 44.9 1.0
O B:VAL186 4.8 56.9 1.0
N B:ASP187 4.8 57.2 1.0
N B:MET165 4.8 44.4 1.0
C2 B:DMS407 5.0 104.1 1.0
CG B:ASP187 5.0 59.3 1.0

Chlorine binding site 3 out of 3 in 7gj9

Go back to Chlorine Binding Sites List in 7gj9
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-C3A96089-4 (Mpro-P0186)


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-C3A96089-4 (Mpro-P0186) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:67.5
occ:1.00
 O B:ILE249 3.6 52.0 1.0
CD1 B:PHE294 3.8 50.5 1.0
CG B:PRO252 4.0 54.5 1.0
CE1 B:PHE294 4.0 51.2 1.0
CG2 B:VAL297 4.2 45.1 1.0
CD B:PRO252 4.4 52.7 1.0
CG B:PHE294 4.4 49.1 1.0
CB B:PRO252 4.6 54.0 1.0
CA B:PHE294 4.6 45.6 1.0
O B:PRO293 4.7 45.4 1.0
N B:PHE294 4.7 45.1 1.0
C B:ILE249 4.7 52.5 1.0
C B:PRO293 4.7 45.0 1.0
CG2 B:ILE249 4.7 56.2 1.0
CZ B:PHE294 4.8 51.0 1.0
CB B:VAL297 4.8 44.8 1.0
CB B:PRO293 4.9 44.4 1.0
CB B:PHE294 5.0 46.7 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 01:38:07 2025

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