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Chlorine in PDB 7gkm: 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-E0FE77E5-13 (Mpro-P0950)

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-E0FE77E5-13 (Mpro-P0950)

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-E0FE77E5-13 (Mpro-P0950):
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-E0FE77E5-13 (Mpro-P0950), PDB code: 7gkm 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) 37.22 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.26, 99.12, 103.35, 90, 90, 90
R / Rfree (%) 23.2 / 28

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-E0FE77E5-13 (Mpro-P0950) (pdb code 7gkm). 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-E0FE77E5-13 (Mpro-P0950), PDB code: 7gkm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gkm

Go back to Chlorine Binding Sites List in 7gkm
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-E0FE77E5-13 (Mpro-P0950)


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-E0FE77E5-13 (Mpro-P0950) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:39.2
occ:1.00
 NE2 A:GLN110 3.2 38.2 1.0
N A:GLN107 3.2 37.1 1.0
CA A:ILE106 3.7 36.5 1.0
CB A:GLN110 3.8 35.7 1.0
CG A:GLN110 3.8 37.0 1.0
CB A:ILE106 3.9 36.3 1.0
C A:ILE106 3.9 37.2 1.0
CD A:GLN110 3.9 38.6 1.0
CB A:GLN107 4.0 39.7 1.0
CG A:GLN107 4.1 44.3 1.0
CA A:GLN107 4.1 37.6 1.0
CG2 A:ILE106 4.2 36.2 1.0
O A:GLN107 4.4 38.4 1.0
O A:HOH654 4.6 39.6 1.0
O A:HOH528 4.7 56.1 1.0
O A:ARG105 4.8 39.1 1.0
C A:GLN107 4.8 38.0 1.0
N A:ILE106 5.0 36.3 1.0

Chlorine binding site 2 out of 3 in 7gkm

Go back to Chlorine Binding Sites List in 7gkm
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-E0FE77E5-13 (Mpro-P0950)


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-E0FE77E5-13 (Mpro-P0950) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:50.6
occ:0.85
 CL A:QY6407 0.0 50.6 0.8
C A:QY6407 1.7 51.2 0.8
C1 A:QY6407 2.7 51.8 0.8
C21 A:QY6407 2.7 51.1 0.8
CB A:ASP187 3.4 45.9 1.0
CA A:ASP187 3.4 46.3 1.0
CD2 A:HIS41 3.5 45.0 1.0
O A:HIS164 3.5 39.6 1.0
CB A:MET165 3.6 43.4 1.0
SD A:MET165 3.8 58.5 1.0
CG A:MET165 3.9 48.0 1.0
C A:HIS164 3.9 39.1 1.0
C2 A:QY6407 4.0 52.0 0.8
C20 A:QY6407 4.0 51.0 0.8
NE2 A:HIS41 4.0 46.2 1.0
CB A:HIS164 4.0 36.1 1.0
C A:ASP187 4.1 47.9 1.0
CE A:MET49 4.2 69.0 1.0
CG A:HIS41 4.3 44.2 1.0
N A:MET165 4.4 40.1 1.0
C3 A:QY6407 4.5 51.7 0.8
CZ A:PHE181 4.5 38.5 1.0
CA A:MET165 4.5 41.5 1.0
N A:ARG188 4.5 49.4 1.0
CA A:HIS164 4.6 36.6 1.0
N A:ASP187 4.6 46.0 1.0
O A:VAL186 4.7 47.0 1.0
O A:HOH544 4.7 31.8 1.0
O A:ASP187 4.7 47.9 1.0
CD2 A:HIS164 4.7 35.1 1.0
CG A:HIS164 4.8 35.1 1.0
CB A:HIS41 4.8 41.7 1.0
CG A:ASP187 4.9 47.2 1.0
CE1 A:HIS41 4.9 46.6 1.0

Chlorine binding site 3 out of 3 in 7gkm

Go back to Chlorine Binding Sites List in 7gkm
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-E0FE77E5-13 (Mpro-P0950)


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-E0FE77E5-13 (Mpro-P0950) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:50.0
occ:0.70
 CL B:QY6405 0.0 50.0 0.7
C B:QY6405 1.7 51.0 0.7
C1 B:QY6405 2.7 51.2 0.7
C21 B:QY6405 2.7 51.5 0.7
CB B:ASP187 3.4 50.4 1.0
CA B:ASP187 3.4 50.8 1.0
CD2 B:HIS41 3.5 54.7 1.0
O B:HIS164 3.6 41.8 1.0
CB B:MET165 3.6 45.2 1.0
C B:ASP187 3.9 54.7 1.0
CG B:MET165 4.0 49.6 1.0
C2 B:QY6405 4.0 51.9 0.7
C20 B:QY6405 4.0 52.1 0.7
SD B:MET165 4.0 63.0 1.0
NE2 B:HIS41 4.0 56.1 1.0
C B:HIS164 4.0 41.8 1.0
CB B:HIS164 4.1 40.4 1.0
CG B:HIS41 4.3 53.5 1.0
N B:ARG188 4.3 57.2 1.0
C3 B:QY6405 4.5 52.2 0.7
O B:ASP187 4.6 55.2 1.0
O B:HOH548 4.6 34.4 1.0
N B:MET165 4.6 42.1 1.0
CA B:MET165 4.6 43.5 1.0
N B:ASP187 4.6 48.4 1.0
O B:VAL186 4.6 46.6 1.0
CZ B:PHE181 4.7 38.3 1.0
CA B:HIS164 4.7 40.4 1.0
CB B:HIS41 4.8 50.9 1.0
CG B:ASP187 4.8 50.0 1.0
CG B:HIS164 4.9 41.9 1.0
CE1 B:HIS41 4.9 56.3 1.0
CD2 B:HIS164 5.0 42.8 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: Sun Jul 13 01:44:39 2025

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