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Chlorine in PDB 7gme: 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-90FD5F68-38 (Mpro-P2177)

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-90FD5F68-38 (Mpro-P2177)

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-90FD5F68-38 (Mpro-P2177):
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-90FD5F68-38 (Mpro-P2177), PDB code: 7gme 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) 72.32 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.894, 100.292, 104.394, 90, 90, 90
R / Rfree (%) 21 / 24.4

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-90FD5F68-38 (Mpro-P2177) (pdb code 7gme). 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-90FD5F68-38 (Mpro-P2177), PDB code: 7gme:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gme

Go back to Chlorine Binding Sites List in 7gme
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-90FD5F68-38 (Mpro-P2177)


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-90FD5F68-38 (Mpro-P2177) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:23.3
occ:1.00
 N A:GLN107 3.3 21.7 1.0
NE2 A:GLN110 3.3 25.7 1.0
CA A:ILE106 3.7 21.1 1.0
CG A:GLN110 3.8 22.1 1.0
CB A:GLN110 3.8 19.1 1.0
CB A:ILE106 3.9 20.6 1.0
C A:ILE106 3.9 22.0 1.0
CB A:GLN107 4.0 24.4 1.0
CD A:GLN110 4.0 25.0 1.0
CG A:GLN107 4.1 29.3 1.0
CA A:GLN107 4.2 22.7 1.0
CG2 A:ILE106 4.2 19.7 1.0
O A:HOH511 4.4 38.7 1.0
O A:GLN107 4.5 22.8 1.0
O A:ARG105 4.8 22.7 1.0
O A:HOH712 4.8 32.1 1.0
O A:HOH537 4.8 38.9 1.0
C A:GLN107 4.9 23.1 1.0
N A:ILE106 5.0 20.9 1.0

Chlorine binding site 2 out of 3 in 7gme

Go back to Chlorine Binding Sites List in 7gme
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-90FD5F68-38 (Mpro-P2177)


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-90FD5F68-38 (Mpro-P2177) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:38.5
occ:0.89
 CL A:RJ3407 0.0 38.5 0.9
C12 A:RJ3407 1.7 38.0 0.9
C13 A:RJ3407 2.7 37.1 0.9
C11 A:RJ3407 2.7 38.4 0.9
CD2 A:HIS41 3.5 29.2 1.0
CA A:ASP187 3.5 29.9 1.0
CB A:ASP187 3.6 29.1 1.0
CB A:MET165 3.8 26.9 1.0
CE A:MET49 3.8 48.6 1.0
SD A:MET165 3.9 38.5 1.0
O A:HIS164 3.9 24.0 1.0
C A:ASP187 3.9 31.9 1.0
C10 A:RJ3407 4.0 38.5 0.9
C8 A:RJ3407 4.0 36.9 0.9
NE2 A:HIS41 4.1 30.4 1.0
CG A:HIS41 4.2 27.6 1.0
N A:ARG188 4.3 33.3 1.0
CG A:MET165 4.3 29.9 1.0
C A:HIS164 4.4 23.1 1.0
O A:ASP187 4.5 32.0 1.0
C9 A:RJ3407 4.5 38.0 0.9
CB A:HIS41 4.6 24.2 1.0
CB A:HIS164 4.7 20.0 1.0
CA A:MET165 4.8 24.9 1.0
N A:ASP187 4.9 29.8 1.0
O A:HOH514 4.9 18.2 1.0
O A:VAL186 4.9 30.3 1.0
N A:MET165 4.9 23.3 1.0
CE1 A:HIS41 4.9 30.5 1.0
CG A:ASP187 5.0 29.9 1.0
ND1 A:HIS41 5.0 29.9 1.0

Chlorine binding site 3 out of 3 in 7gme

Go back to Chlorine Binding Sites List in 7gme
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-90FD5F68-38 (Mpro-P2177)


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-90FD5F68-38 (Mpro-P2177) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:36.5
occ:0.67
 CL B:RJ3406 0.0 36.5 0.7
C12 B:RJ3406 1.7 37.0 0.7
C11 B:RJ3406 2.7 37.5 0.7
C13 B:RJ3406 2.7 36.9 0.7
CD2 B:HIS41 3.3 42.5 1.0
CB B:ASP187 3.5 33.6 1.0
CA B:ASP187 3.5 34.0 1.0
O B:HIS164 3.8 28.0 1.0
CB B:MET165 3.8 31.8 1.0
SD B:MET165 3.9 50.0 1.0
C B:ASP187 3.9 38.5 1.0
NE2 B:HIS41 3.9 44.0 1.0
C10 B:RJ3406 4.0 38.1 0.7
C8 B:RJ3406 4.0 37.6 0.7
CG B:HIS41 4.1 41.2 1.0
N B:ARG188 4.2 41.3 1.0
C B:HIS164 4.2 27.2 1.0
CG B:MET165 4.3 36.3 1.0
CB B:HIS164 4.3 26.2 1.0
O B:ASP187 4.5 39.5 1.0
C9 B:RJ3406 4.5 38.2 0.7
CB B:HIS41 4.5 37.3 1.0
O B:HOH546 4.6 21.5 1.0
N B:MET165 4.7 27.8 1.0
CA B:MET165 4.7 29.6 1.0
CE1 B:HIS41 4.8 44.4 1.0
CA B:HIS164 4.8 25.6 1.0
N B:ASP187 4.8 31.7 1.0
O B:VAL186 4.9 31.2 1.0
ND1 B:HIS41 4.9 43.9 1.0
CG B:ASP187 4.9 34.3 1.0
CD2 B:HIS164 4.9 28.9 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: Sun Jul 13 01:55:26 2025

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