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Chlorine in PDB 7gir: 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 Edg-Med-971238D3-1 (Mpro-P0125)

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 Edg-Med-971238D3-1 (Mpro-P0125)

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 Edg-Med-971238D3-1 (Mpro-P0125):
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 Edg-Med-971238D3-1 (Mpro-P0125), PDB code: 7gir 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) 40.84 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.29, 98.4, 102.79, 90, 90, 90
R / Rfree (%) 22.2 / 26.7

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 Edg-Med-971238D3-1 (Mpro-P0125) (pdb code 7gir). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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 Edg-Med-971238D3-1 (Mpro-P0125), PDB code: 7gir:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gir

Go back to Chlorine Binding Sites List in 7gir
Chlorine binding site 1 out of 2 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 Edg-Med-971238D3-1 (Mpro-P0125)


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 Edg-Med-971238D3-1 (Mpro-P0125) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:59.8
occ:1.00
 CL A:QIB404 0.0 59.8 1.0
C6 A:QIB404 1.7 59.6 1.0
C7 A:QIB404 2.7 59.0 1.0
C5 A:QIB404 2.7 59.7 1.0
CB A:ASP187 3.2 47.0 1.0
CD2 A:HIS41 3.4 49.3 1.0
CA A:ASP187 3.4 46.8 1.0
O A:HIS164 3.8 37.3 1.0
CG A:MET165 3.8 45.5 1.0
CB A:MET165 3.9 40.2 1.0
SD A:MET165 4.0 60.2 1.0
C4 A:QIB404 4.0 59.5 1.0
CB A:HIS164 4.0 34.2 1.0
C8 A:QIB404 4.0 58.9 1.0
CG A:HIS41 4.0 48.1 1.0
C A:ASP187 4.0 48.3 1.0
NE2 A:HIS41 4.0 50.8 1.0
O A:HOH533 4.1 32.1 1.0
C A:HIS164 4.1 36.9 1.0
CB A:HIS41 4.4 44.9 1.0
C3 A:QIB404 4.5 59.4 1.0
O A:ASP187 4.5 48.6 1.0
N A:ARG188 4.6 48.7 1.0
CG A:ASP187 4.6 49.9 1.0
CA A:HIS164 4.6 35.4 1.0
CD2 A:HIS164 4.6 34.2 1.0
N A:MET165 4.6 37.4 1.0
CZ A:PHE181 4.6 40.6 1.0
N A:ASP187 4.6 46.5 1.0
CG A:HIS164 4.7 33.4 1.0
O A:DMS407 4.7 86.5 1.0
O A:VAL186 4.7 46.3 1.0
CA A:MET165 4.8 38.7 1.0
CE1 A:HIS41 4.8 51.1 1.0
ND1 A:HIS41 4.8 50.6 1.0

Chlorine binding site 2 out of 2 in 7gir

Go back to Chlorine Binding Sites List in 7gir
Chlorine binding site 2 out of 2 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 Edg-Med-971238D3-1 (Mpro-P0125)


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 Edg-Med-971238D3-1 (Mpro-P0125) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:70.5
occ:1.00
 CL B:QIB404 0.0 70.5 1.0
C6 B:QIB404 1.7 70.3 1.0
C5 B:QIB404 2.7 70.5 1.0
C7 B:QIB404 2.7 70.0 1.0
CD2 B:HIS41 3.3 54.5 1.0
CB B:ASP187 3.4 50.2 1.0
CA B:ASP187 3.6 50.4 1.0
O B:HIS164 3.6 41.0 1.0
CB B:MET165 3.8 43.2 1.0
NE2 B:HIS41 3.9 56.0 1.0
CG B:HIS41 3.9 53.5 1.0
C B:ASP187 4.0 53.6 1.0
C4 B:QIB404 4.0 70.6 1.0
C8 B:QIB404 4.0 69.9 1.0
C B:HIS164 4.1 40.5 1.0
CG B:MET165 4.1 47.8 1.0
SD B:MET165 4.1 58.3 1.0
CB B:HIS164 4.2 40.4 1.0
O B:ASP187 4.3 54.1 1.0
CB B:HIS41 4.4 50.4 1.0
CE B:MET49 4.4 105.0 1.0
O B:HOH530 4.4 35.2 1.0
C3 B:QIB404 4.5 70.5 1.0
N B:ARG188 4.5 55.9 1.0
CE1 B:HIS41 4.6 56.3 1.0
ND1 B:HIS41 4.6 55.8 1.0
N B:MET165 4.6 40.5 1.0
CA B:MET165 4.7 41.3 1.0
CA B:HIS164 4.7 39.8 1.0
CG B:ASP187 4.8 51.6 1.0
N B:ASP187 4.9 49.0 1.0
CD2 B:HIS164 4.9 40.5 1.0
CG B:HIS164 5.0 40.3 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 01:34:38 2025

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