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Chlorine in PDB 7glt: 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-4223BC15-12 (Mpro-P2017)

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-4223BC15-12 (Mpro-P2017)

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-4223BC15-12 (Mpro-P2017):
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-4223BC15-12 (Mpro-P2017), PDB code: 7glt 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) 56.86 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.842, 100.038, 104.214, 90, 90, 90
R / Rfree (%) 21.6 / 24.1

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-4223BC15-12 (Mpro-P2017) (pdb code 7glt). 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-4223BC15-12 (Mpro-P2017), PDB code: 7glt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7glt

Go back to Chlorine Binding Sites List in 7glt
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-4223BC15-12 (Mpro-P2017)


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-4223BC15-12 (Mpro-P2017) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:23.1
occ:1.00
 NE2 A:GLN110 3.2 23.2 1.0
N A:GLN107 3.3 22.8 1.0
CA A:ILE106 3.8 22.0 1.0
CG A:GLN110 3.8 21.4 1.0
CB A:GLN110 3.8 19.9 1.0
CB A:ILE106 3.9 21.9 1.0
CD A:GLN110 4.0 22.9 1.0
CB A:GLN107 4.0 24.4 1.0
C A:ILE106 4.0 22.8 1.0
CG2 A:ILE106 4.2 21.7 1.0
CA A:GLN107 4.2 23.5 1.0
CG A:GLN107 4.3 27.6 1.0
O A:GLN107 4.5 24.2 1.0
O A:HOH675 4.7 38.6 1.0
O A:ARG105 4.8 25.1 1.0
C A:GLN107 4.8 24.3 1.0

Chlorine binding site 2 out of 3 in 7glt

Go back to Chlorine Binding Sites List in 7glt
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-4223BC15-12 (Mpro-P2017)


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-4223BC15-12 (Mpro-P2017) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:31.6
occ:0.77
 CL A:RC9407 0.0 31.6 0.8
C A:RC9407 1.7 32.5 0.8
C1 A:RC9407 2.7 33.2 0.8
C18 A:RC9407 2.7 32.8 0.8
CB A:ASP187 3.5 32.4 1.0
CA A:ASP187 3.5 32.3 1.0
CD2 A:HIS41 3.5 32.8 1.0
O A:HIS164 3.7 26.4 1.0
CB A:MET165 3.7 29.1 1.0
CE A:MET49 3.9 54.6 1.0
SD A:MET165 4.0 42.3 1.0
C2 A:RC9407 4.0 34.1 0.8
C17 A:RC9407 4.0 33.7 0.8
C A:ASP187 4.1 33.4 1.0
NE2 A:HIS41 4.1 34.1 1.0
CG A:HIS41 4.2 31.0 1.0
C A:HIS164 4.2 25.2 1.0
CG A:MET165 4.2 33.1 1.0
CB A:HIS164 4.4 23.0 1.0
N A:ARG188 4.5 34.5 1.0
C3 A:RC9407 4.5 34.8 0.8
CB A:HIS41 4.6 27.5 1.0
O A:ASP187 4.7 33.5 1.0
O A:HOH528 4.7 19.9 1.0
CA A:MET165 4.7 27.4 1.0
N A:MET165 4.7 25.9 1.0
N A:ASP187 4.8 32.4 1.0
CE1 A:HIS41 4.9 34.1 1.0
O A:VAL186 4.9 33.2 1.0
CA A:HIS164 4.9 23.1 1.0
ND1 A:HIS41 4.9 33.3 1.0
CZ A:PHE181 5.0 26.4 1.0
CD2 A:HIS164 5.0 22.0 1.0

Chlorine binding site 3 out of 3 in 7glt

Go back to Chlorine Binding Sites List in 7glt
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-4223BC15-12 (Mpro-P2017)


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-4223BC15-12 (Mpro-P2017) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:39.7
occ:0.72
 CL B:RC9405 0.0 39.7 0.7
C B:RC9405 1.7 39.7 0.7
C1 B:RC9405 2.7 39.5 0.7
C18 B:RC9405 2.7 40.0 0.7
CA B:ASP187 3.4 35.1 1.0
CB B:ASP187 3.4 35.4 1.0
CD2 B:HIS41 3.5 37.6 1.0
C B:ASP187 3.7 39.1 1.0
O B:HIS164 3.7 27.7 1.0
CB B:MET165 3.8 32.4 1.0
SD B:MET165 3.9 51.1 1.0
C2 B:RC9405 4.0 39.5 0.7
C17 B:RC9405 4.0 39.9 0.7
O B:ASP187 4.0 40.1 1.0
NE2 B:HIS41 4.1 39.0 1.0
N B:ARG188 4.1 41.4 1.0
CG B:HIS41 4.2 36.4 1.0
C B:HIS164 4.2 27.5 1.0
CB B:HIS164 4.2 26.1 1.0
CG B:MET165 4.2 37.6 1.0
C3 B:RC9405 4.5 39.7 0.7
O B:HOH528 4.5 21.9 1.0
CB B:HIS41 4.6 33.0 1.0
N B:ASP187 4.7 32.5 1.0
N B:MET165 4.8 28.4 1.0
O B:VAL186 4.8 30.3 1.0
CA B:HIS164 4.8 25.7 1.0
CA B:MET165 4.8 30.2 1.0
CG B:ASP187 4.8 36.0 1.0
CE1 B:HIS41 4.9 39.2 1.0
CD2 B:HIS164 5.0 27.7 1.0
ND1 B:HIS41 5.0 38.9 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 01:51:47 2025

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