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Chlorine in PDB 7glr: 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 Mic-Unk-08CD9C58-1 (Mpro-P2010)

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 Mic-Unk-08CD9C58-1 (Mpro-P2010)

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 Mic-Unk-08CD9C58-1 (Mpro-P2010):
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 Mic-Unk-08CD9C58-1 (Mpro-P2010), PDB code: 7glr 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) 32.98 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.945, 100.944, 104.679, 90, 90, 90
R / Rfree (%) 22 / 24.5

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 Mic-Unk-08CD9C58-1 (Mpro-P2010) (pdb code 7glr). 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 Mic-Unk-08CD9C58-1 (Mpro-P2010), PDB code: 7glr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7glr

Go back to Chlorine Binding Sites List in 7glr
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 Mic-Unk-08CD9C58-1 (Mpro-P2010)


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 Mic-Unk-08CD9C58-1 (Mpro-P2010) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:25.8
occ:1.00
 N A:GLN107 3.2 25.2 1.0
NE2 A:GLN110 3.3 27.9 1.0
CA A:ILE106 3.7 24.1 1.0
CG A:GLN110 3.8 25.0 1.0
CB A:GLN110 3.8 23.7 1.0
CB A:ILE106 3.9 24.1 1.0
C A:ILE106 3.9 24.8 1.0
CB A:GLN107 4.0 27.6 1.0
CD A:GLN110 4.0 27.6 1.0
CG A:GLN107 4.1 31.7 1.0
CA A:GLN107 4.2 25.9 1.0
CG2 A:ILE106 4.2 23.6 1.0
O A:GLN107 4.5 26.4 1.0
O A:HOH665 4.8 27.1 1.0
O A:ARG105 4.8 25.8 1.0
C A:GLN107 4.8 26.1 1.0
N A:ILE106 5.0 24.1 1.0

Chlorine binding site 2 out of 2 in 7glr

Go back to Chlorine Binding Sites List in 7glr
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 Mic-Unk-08CD9C58-1 (Mpro-P2010)


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 Mic-Unk-08CD9C58-1 (Mpro-P2010) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:61.0
occ:1.00
 CL A:O0X408 0.0 61.0 1.0
C A:O0X408 1.7 60.6 1.0
C15 A:O0X408 2.7 60.1 1.0
C1 A:O0X408 2.7 60.7 1.0
CA A:ASP187 3.4 35.0 1.0
SD A:MET165 3.5 45.8 1.0
CB A:ASP187 3.5 35.0 1.0
CD2 A:HIS41 3.6 31.6 1.0
CB A:MET165 3.7 31.8 1.0
O A:HIS164 3.9 29.2 1.0
C A:ASP187 3.9 36.1 1.0
CE A:MET49 3.9 53.3 1.0
C2 A:O0X408 4.0 60.5 1.0
C4 A:O0X408 4.0 59.5 1.0
CG A:MET165 4.1 35.0 1.0
NE2 A:HIS41 4.2 32.7 1.0
N A:ARG188 4.3 37.0 1.0
C A:HIS164 4.3 28.4 1.0
CG A:HIS41 4.4 30.6 1.0
C3 A:O0X408 4.5 60.0 1.0
CB A:HIS164 4.5 25.4 1.0
O A:ASP187 4.6 36.0 1.0
O A:VAL186 4.6 35.8 1.0
N A:ASP187 4.6 35.0 1.0
CA A:MET165 4.7 30.3 1.0
N A:MET165 4.8 29.0 1.0
CB A:HIS41 4.8 28.5 1.0
O A:HOH535 5.0 23.9 1.0
CZ A:PHE181 5.0 27.1 1.0
CG A:ASP187 5.0 36.6 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 01:51:45 2025

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