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Chlorine in PDB 7gji: 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-D08626DE-3 (Mpro-P0243)

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-D08626DE-3 (Mpro-P0243)

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-D08626DE-3 (Mpro-P0243):
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-D08626DE-3 (Mpro-P0243), PDB code: 7gji 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) 71.96 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.39, 99.53, 104.17, 90, 90, 90
R / Rfree (%) 22 / 24.9

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 Edj-Med-D08626DE-3 (Mpro-P0243) (pdb code 7gji). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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-D08626DE-3 (Mpro-P0243), PDB code: 7gji:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7gji

Go back to Chlorine Binding Sites List in 7gji
Chlorine binding site 1 out of 5 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-D08626DE-3 (Mpro-P0243)


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-D08626DE-3 (Mpro-P0243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:33.6
occ:0.72
 CL1 A:QO0402 0.0 33.6 0.7
C7 A:QO0402 1.7 34.5 0.7
C8 A:QO0402 2.7 33.5 0.7
C6 A:QO0402 2.7 36.1 0.7
CL A:QO0402 3.1 37.8 0.7
CD2 A:HIS41 3.5 31.7 1.0
CA A:ASP187 3.6 29.7 1.0
CB A:MET165 3.7 28.9 1.0
CB A:ASP187 3.7 29.2 1.0
O A:HIS164 3.7 26.9 1.0
SD A:MET165 3.8 49.7 1.0
CE A:MET49 3.8 43.6 1.0
C9 A:QO0402 4.0 32.9 0.7
C5 A:QO0402 4.0 35.4 0.7
NE2 A:HIS41 4.0 33.0 1.0
CG A:MET165 4.2 33.9 1.0
C A:ASP187 4.2 31.3 1.0
C A:HIS164 4.3 25.7 1.0
CB A:HIS164 4.3 24.6 1.0
CG A:HIS41 4.3 30.5 1.0
C4 A:QO0402 4.5 34.4 0.7
CE A:MET165 4.7 48.8 1.0
CA A:MET165 4.7 26.8 1.0
O A:VAL186 4.7 30.0 1.0
N A:ARG188 4.7 32.7 1.0
N A:MET165 4.8 25.5 1.0
O A:ASP187 4.8 30.8 1.0
N A:ASP187 4.8 28.9 1.0
CZ A:PHE181 4.8 28.2 1.0
CB A:HIS41 4.8 28.5 1.0
O A:HOH568 4.9 24.3 1.0
CA A:HIS164 4.9 24.7 1.0
CE1 A:HIS41 5.0 32.6 1.0

Chlorine binding site 2 out of 5 in 7gji

Go back to Chlorine Binding Sites List in 7gji
Chlorine binding site 2 out of 5 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-D08626DE-3 (Mpro-P0243)


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-D08626DE-3 (Mpro-P0243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:37.8
occ:0.72
 CL A:QO0402 0.0 37.8 0.7
C6 A:QO0402 1.7 36.1 0.7
C5 A:QO0402 2.7 35.4 0.7
C7 A:QO0402 2.7 34.5 0.7
O A:ARG188 3.0 36.8 1.0
C A:ARG188 3.1 36.2 1.0
CL1 A:QO0402 3.1 33.6 0.7
N A:ARG188 3.2 32.7 1.0
N A:GLN189 3.5 36.7 1.0
CE A:MET49 3.5 43.6 1.0
CA A:ARG188 3.6 34.1 1.0
C A:ASP187 3.6 31.3 1.0
O A:VAL186 3.8 30.0 1.0
CA A:GLN189 3.9 38.0 1.0
CA A:ASP187 3.9 29.7 1.0
CE A:MET165 3.9 48.8 1.0
C4 A:QO0402 4.0 34.4 0.7
C8 A:QO0402 4.0 33.5 0.7
SD A:MET165 4.1 49.7 1.0
O A:HOH598 4.2 38.3 1.0
NE2 A:GLN192 4.3 34.5 1.0
O A:ASP187 4.4 30.8 1.0
O A:HOH739 4.4 68.7 1.0
C9 A:QO0402 4.5 32.9 0.7
CB A:GLN189 4.7 40.2 1.0
C A:VAL186 4.7 29.7 1.0
N A:ASP187 4.8 28.9 1.0
NE2 A:GLN189 4.9 49.2 1.0
CB A:ASP187 4.9 29.2 1.0

Chlorine binding site 3 out of 5 in 7gji

Go back to Chlorine Binding Sites List in 7gji
Chlorine binding site 3 out of 5 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-D08626DE-3 (Mpro-P0243)


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-D08626DE-3 (Mpro-P0243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:25.9
occ:1.00
 N A:GLN107 3.3 26.0 1.0
NE2 A:GLN110 3.3 27.8 1.0
CA A:ILE106 3.7 25.6 1.0
CB A:GLN110 3.8 23.4 1.0
CG A:GLN110 3.8 25.6 1.0
CB A:ILE106 3.8 25.6 1.0
C A:ILE106 4.0 25.7 1.0
CB A:GLN107 4.0 27.7 1.0
CD A:GLN110 4.0 28.7 1.0
CG A:GLN107 4.1 31.7 1.0
CG2 A:ILE106 4.2 25.6 1.0
CA A:GLN107 4.2 26.1 1.0
O A:GLN107 4.5 26.3 1.0
O A:HOH514 4.5 40.1 1.0
O A:HOH753 4.8 37.3 1.0
O A:ARG105 4.8 28.1 1.0
C A:GLN107 4.9 26.2 1.0
O A:HOH524 4.9 53.8 1.0
N A:ILE106 5.0 25.6 1.0

Chlorine binding site 4 out of 5 in 7gji

Go back to Chlorine Binding Sites List in 7gji
Chlorine binding site 4 out of 5 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-D08626DE-3 (Mpro-P0243)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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-D08626DE-3 (Mpro-P0243) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:40.1
occ:0.87
 CL1 B:QO0404 0.0 40.1 0.9
C7 B:QO0404 1.7 40.4 0.9
C8 B:QO0404 2.7 40.3 0.9
C6 B:QO0404 2.7 41.1 0.9
CL B:QO0404 3.2 41.7 0.9
CD2 B:HIS41 3.5 37.1 1.0
CA B:ASP187 3.6 33.9 1.0
CB B:ASP187 3.6 33.6 1.0
CB B:MET165 3.7 29.8 1.0
O B:HIS164 3.7 29.1 1.0
C9 B:QO0404 4.0 39.8 0.9
C5 B:QO0404 4.0 41.0 0.9
NE2 B:HIS41 4.1 38.2 1.0
C B:HIS164 4.2 27.5 1.0
C B:ASP187 4.2 38.1 1.0
CB B:HIS164 4.3 25.4 1.0
CG B:HIS41 4.3 36.5 1.0
CG B:MET165 4.3 34.4 1.0
SD B:MET165 4.4 46.9 1.0
CE B:MET49 4.4 97.8 1.0
C4 B:QO0404 4.5 40.7 0.9
O B:ASP187 4.5 39.1 1.0
O B:VAL186 4.6 31.9 1.0
CE B:MET165 4.6 46.7 1.0
CA B:MET165 4.7 28.0 1.0
N B:MET165 4.7 27.6 1.0
CB B:HIS41 4.8 35.0 1.0
N B:ASP187 4.8 31.3 1.0
CA B:HIS164 4.8 25.8 1.0
O B:HOH528 4.9 30.3 1.0
N B:ARG188 4.9 40.2 1.0
CZ B:PHE181 5.0 28.5 1.0

Chlorine binding site 5 out of 5 in 7gji

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Chlorine binding site 5 out of 5 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-D08626DE-3 (Mpro-P0243)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 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-D08626DE-3 (Mpro-P0243) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:41.7
occ:0.87
 CL B:QO0404 0.0 41.7 0.9
C6 B:QO0404 1.7 41.1 0.9
C5 B:QO0404 2.7 41.0 0.9
C7 B:QO0404 2.7 40.4 0.9
O B:ARG188 3.0 43.9 1.0
CL1 B:QO0404 3.2 40.1 0.9
N B:ARG188 3.3 40.2 1.0
C B:ARG188 3.3 44.0 1.0
C B:ASP187 3.5 38.1 1.0
O B:VAL186 3.6 31.9 1.0
CA B:ASP187 3.7 33.9 1.0
NE2 B:GLN192 3.8 32.5 1.0
CE B:MET165 3.8 46.7 1.0
CA B:ARG188 3.8 42.5 1.0
N B:GLN189 3.9 45.1 1.0
O B:HOH535 3.9 48.1 1.0
C4 B:QO0404 4.0 40.7 0.9
C8 B:QO0404 4.0 40.3 0.9
O B:ASP187 4.1 39.1 1.0
CA B:GLN189 4.2 46.7 1.0
SD B:MET165 4.4 46.9 1.0
C B:VAL186 4.5 31.1 1.0
C9 B:QO0404 4.5 39.8 0.9
N B:ASP187 4.6 31.3 1.0
CE B:MET49 4.6 97.8 1.0
CB B:ASP187 4.8 33.6 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 01:39:39 2025

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