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Chlorine in PDB 7glh: 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 Pet-Unk-B38839DC-1 (Mpro-P1981)

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 Pet-Unk-B38839DC-1 (Mpro-P1981)

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 Pet-Unk-B38839DC-1 (Mpro-P1981):
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 Pet-Unk-B38839DC-1 (Mpro-P1981), PDB code: 7glh 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) 36.32 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.151, 100.634, 104.935, 90, 90, 90
R / Rfree (%) 22.2 / 25.7

Other elements in 7glh:

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 Pet-Unk-B38839DC-1 (Mpro-P1981) also contains other interesting chemical elements:

Fluorine (F) 1 atom

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 Pet-Unk-B38839DC-1 (Mpro-P1981) (pdb code 7glh). 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 Pet-Unk-B38839DC-1 (Mpro-P1981), PDB code: 7glh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7glh

Go back to Chlorine Binding Sites List in 7glh
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 Pet-Unk-B38839DC-1 (Mpro-P1981)


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 Pet-Unk-B38839DC-1 (Mpro-P1981) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:24.0
occ:1.00
 NE2 A:GLN110 3.1 23.4 1.0
N A:GLN107 3.3 22.8 1.0
CA A:ILE106 3.8 21.3 1.0
CG A:GLN110 3.8 23.2 1.0
CB A:GLN110 3.9 21.7 1.0
CB A:ILE106 3.9 20.6 1.0
CD A:GLN110 3.9 23.9 1.0
C A:ILE106 4.0 22.5 1.0
CB A:GLN107 4.1 26.1 1.0
CG2 A:ILE106 4.2 19.9 1.0
CA A:GLN107 4.3 24.2 1.0
CG A:GLN107 4.3 31.2 1.0
O A:GLN107 4.5 24.4 1.0
O A:HOH647 4.6 29.1 1.0
C A:GLN107 4.9 24.6 1.0
O A:ARG105 4.9 24.2 1.0

Chlorine binding site 2 out of 2 in 7glh

Go back to Chlorine Binding Sites List in 7glh
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 Pet-Unk-B38839DC-1 (Mpro-P1981)


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 Pet-Unk-B38839DC-1 (Mpro-P1981) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:36.8
occ:0.70
 CL A:R9E407 0.0 36.8 0.7
C11 A:R9E407 1.7 36.2 0.7
C12 A:R9E407 2.7 35.4 0.7
C10 A:R9E407 2.7 36.2 0.7
CA A:ASP187 3.6 34.6 1.0
CD2 A:HIS41 3.6 30.7 1.0
CB A:ASP187 3.6 34.1 1.0
CB A:MET165 3.7 29.9 1.0
O A:HIS164 3.7 25.9 1.0
SD A:MET165 3.8 42.7 1.0
C A:ASP187 4.0 36.3 1.0
C9 A:R9E407 4.0 36.0 0.7
C7 A:R9E407 4.0 34.8 0.7
CE A:MET49 4.0 52.8 1.0
NE2 A:HIS41 4.2 31.8 1.0
CG A:MET165 4.2 33.6 1.0
CG A:HIS41 4.3 28.9 1.0
N A:ARG188 4.3 37.4 1.0
C A:HIS164 4.3 25.6 1.0
C8 A:R9E407 4.5 35.6 0.7
O A:ASP187 4.6 36.6 1.0
CB A:HIS164 4.6 22.5 1.0
CA A:MET165 4.7 28.1 1.0
CB A:HIS41 4.7 26.0 1.0
N A:MET165 4.8 26.5 1.0
N A:ASP187 4.8 34.6 1.0
O A:HOH514 4.9 21.3 1.0
O A:VAL186 4.9 34.9 1.0
CE1 A:HIS41 5.0 31.5 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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