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Chlorine in PDB 7gli: 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-AF1EEF35-2 (Mpro-P1982)

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-AF1EEF35-2 (Mpro-P1982)

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-AF1EEF35-2 (Mpro-P1982):
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-AF1EEF35-2 (Mpro-P1982), PDB code: 7gli 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) 34.10 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.196, 100.912, 105.196, 90, 90, 90
R / Rfree (%) 22.4 / 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 Mat-Pos-AF1EEF35-2 (Mpro-P1982) (pdb code 7gli). 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-AF1EEF35-2 (Mpro-P1982), PDB code: 7gli:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gli

Go back to Chlorine Binding Sites List in 7gli
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-AF1EEF35-2 (Mpro-P1982)


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-AF1EEF35-2 (Mpro-P1982) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:20.5
occ:1.00
 NE2 A:GLN110 3.3 18.3 1.0
N A:GLN107 3.3 20.0 1.0
CG A:GLN110 3.7 17.3 1.0
CA A:ILE106 3.8 19.0 1.0
CB A:GLN110 3.8 16.9 1.0
CB A:ILE106 3.9 18.6 1.0
CD A:GLN110 3.9 18.3 1.0
CB A:GLN107 4.0 22.7 1.0
C A:ILE106 4.0 20.1 1.0
CG A:GLN107 4.2 27.5 1.0
CA A:GLN107 4.2 20.9 1.0
CG2 A:ILE106 4.2 18.1 1.0
O A:GLN107 4.5 21.2 1.0
O A:HOH657 4.8 20.3 1.0
C A:GLN107 4.9 21.1 1.0
O A:ARG105 4.9 20.6 1.0

Chlorine binding site 2 out of 3 in 7gli

Go back to Chlorine Binding Sites List in 7gli
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-AF1EEF35-2 (Mpro-P1982)


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-AF1EEF35-2 (Mpro-P1982) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.8
occ:0.80
 CL A:R9I406 0.0 28.8 0.8
C18 A:R9I406 1.7 29.3 0.8
C19 A:R9I406 2.7 29.9 0.8
C17 A:R9I406 2.7 29.3 0.8
CD2 A:HIS41 3.5 31.2 1.0
CA A:ASP187 3.6 32.9 1.0
CB A:ASP187 3.6 33.0 1.0
O A:HIS164 3.6 21.7 1.0
CB A:MET165 3.7 25.2 1.0
SD A:MET165 4.0 39.1 1.0
C20 A:R9I406 4.0 30.2 0.8
NE2 A:HIS41 4.0 32.1 1.0
C16 A:R9I406 4.0 29.7 0.8
C A:HIS164 4.1 21.3 1.0
C A:ASP187 4.1 34.4 1.0
CG A:HIS41 4.1 29.0 1.0
CE A:MET49 4.1 52.0 1.0
CB A:HIS164 4.3 19.3 1.0
CG A:MET165 4.3 29.5 1.0
N A:ARG188 4.5 35.5 1.0
C21 A:R9I406 4.5 30.3 0.8
CB A:HIS41 4.6 24.3 1.0
O A:HOH548 4.6 16.9 1.0
N A:MET165 4.7 22.2 1.0
CA A:MET165 4.7 23.5 1.0
CA A:HIS164 4.8 19.5 1.0
O A:ASP187 4.8 34.7 1.0
CE1 A:HIS41 4.8 32.3 1.0
N A:ASP187 4.8 32.6 1.0
ND1 A:HIS41 4.9 31.4 1.0
CD2 A:HIS164 4.9 19.3 1.0
O A:VAL186 4.9 33.4 1.0
CZ A:PHE181 5.0 20.8 1.0

Chlorine binding site 3 out of 3 in 7gli

Go back to Chlorine Binding Sites List in 7gli
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-AF1EEF35-2 (Mpro-P1982)


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-AF1EEF35-2 (Mpro-P1982) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:41.5
occ:0.80
 CL B:R9I403 0.0 41.5 0.8
C18 B:R9I403 1.7 41.8 0.8
C19 B:R9I403 2.7 41.9 0.8
C17 B:R9I403 2.7 41.9 0.8
CD2 B:HIS41 3.6 34.9 1.0
CA B:ASP187 3.6 32.6 1.0
CB B:ASP187 3.7 34.9 1.0
C B:ASP187 3.7 35.7 1.0
CB B:MET165 3.7 28.2 1.0
SD B:MET165 3.8 47.9 1.0
O B:ASP187 3.9 35.8 1.0
C20 B:R9I403 4.0 42.3 0.8
C16 B:R9I403 4.0 42.2 0.8
NE2 B:HIS41 4.0 35.9 1.0
O B:HIS164 4.1 24.5 1.0
CG B:HIS41 4.1 33.7 1.0
N B:ARG188 4.2 38.3 1.0
O B:HOH593 4.2 58.3 1.0
CG B:MET165 4.3 32.8 1.0
CB B:HIS164 4.4 23.2 1.0
C B:HIS164 4.4 24.2 1.0
C21 B:R9I403 4.5 42.6 0.8
CB B:HIS41 4.6 30.2 1.0
CE1 B:HIS41 4.8 36.3 1.0
CA B:MET165 4.8 26.3 1.0
N B:MET165 4.8 24.7 1.0
O B:HOH535 4.8 18.8 1.0
ND1 B:HIS41 4.8 36.2 1.0
O B:VAL186 4.9 28.4 1.0
N B:ASP187 4.9 29.6 1.0
CA B:HIS164 5.0 23.0 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 01:49:49 2025

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