Chlorine in PDB 7glu: 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)

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 Alp-Pos-6479A3A9-2 (Mpro-P2028)

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 Alp-Pos-6479A3A9-2 (Mpro-P2028):
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 Alp-Pos-6479A3A9-2 (Mpro-P2028), PDB code: 7glu 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) 72.22 / 1.63
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.829, 100.115, 104.29, 90, 90, 90
R / Rfree (%) 22.2 / 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 Alp-Pos-6479A3A9-2 (Mpro-P2028) (pdb code 7glu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028), PDB code: 7glu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7glu

Go back to Chlorine Binding Sites List in 7glu
Chlorine binding site 1 out of 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)


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 Alp-Pos-6479A3A9-2 (Mpro-P2028) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:20.2
occ:1.00
 NE2 A:GLN110 3.2 23.3 1.0
N A:GLN107 3.3 18.6 1.0
CA A:ILE106 3.7 17.9 1.0
CB A:GLN110 3.8 16.7 1.0
CG A:GLN110 3.8 17.3 1.0
CB A:ILE106 3.9 17.5 1.0
C A:ILE106 4.0 18.8 1.0
CD A:GLN110 4.0 21.9 1.0
CB A:GLN107 4.1 21.7 1.0
CG A:GLN107 4.2 26.6 1.0
CG2 A:ILE106 4.2 16.9 1.0
CA A:GLN107 4.2 19.9 1.0
O A:HOH508 4.5 36.4 1.0
O A:GLN107 4.5 19.6 1.0
O A:ARG105 4.8 20.4 1.0
O A:HOH666 4.8 27.2 1.0
C A:GLN107 4.9 20.0 1.0
N A:ILE106 5.0 17.5 1.0

Chlorine binding site 2 out of 5 in 7glu

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Chlorine binding site 2 out of 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)


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 Alp-Pos-6479A3A9-2 (Mpro-P2028) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:40.5
occ:0.45
 CL A:RD5408 0.0 40.5 0.5
CL A:RD5408 0.6 25.5 0.5
C5 A:RD5408 1.7 40.4 0.5
C5 A:RD5408 1.9 25.6 0.5
C4 A:RD5408 2.7 40.6 0.5
C6 A:RD5408 2.7 40.1 0.5
C4 A:RD5408 2.8 26.1 0.5
C6 A:RD5408 2.9 25.1 0.5
SD A:MET165 3.3 33.3 1.0
CA A:ASP187 3.4 23.9 1.0
CB A:ASP187 3.6 23.6 1.0
CB A:MET165 3.7 21.7 1.0
CD2 A:HIS41 3.8 22.5 1.0
O A:HIS164 3.9 21.2 1.0
C A:ASP187 3.9 25.2 1.0
C3 A:RD5408 4.0 40.9 0.5
C7 A:RD5408 4.0 40.0 0.5
C3 A:RD5408 4.1 26.6 0.5
CG A:MET165 4.1 23.7 1.0
C7 A:RD5408 4.1 25.0 0.5
N A:ARG188 4.2 26.1 1.0
CE A:MET49 4.2 37.0 1.0
NE2 A:HIS41 4.3 23.7 1.0
C A:HIS164 4.4 20.0 1.0
CB A:HIS164 4.5 16.5 1.0
C2 A:RD5408 4.5 41.0 0.5
CG A:HIS41 4.5 21.1 1.0
O A:VAL186 4.6 24.3 1.0
C2 A:RD5408 4.6 27.0 0.5
O A:ASP187 4.6 25.3 1.0
N A:ASP187 4.7 23.9 1.0
CA A:MET165 4.8 21.3 1.0
N A:MET165 4.8 20.1 1.0
CB A:HIS41 4.9 19.9 1.0
CZ A:PHE181 5.0 19.4 1.0

Chlorine binding site 3 out of 5 in 7glu

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Chlorine binding site 3 out of 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)


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 Alp-Pos-6479A3A9-2 (Mpro-P2028) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:25.5
occ:0.45
 CL A:RD5408 0.0 25.5 0.5
CL A:RD5408 0.6 40.5 0.5
C5 A:RD5408 1.7 40.4 0.5
C5 A:RD5408 1.7 25.6 0.5
C6 A:RD5408 2.6 40.1 0.5
C4 A:RD5408 2.6 40.6 0.5
C4 A:RD5408 2.7 26.1 0.5
C6 A:RD5408 2.7 25.1 0.5
CD2 A:HIS41 3.4 22.5 1.0
CA A:ASP187 3.5 23.9 1.0
CB A:ASP187 3.6 23.6 1.0
CE A:MET49 3.7 37.0 1.0
C7 A:RD5408 3.9 40.0 0.5
C3 A:RD5408 3.9 40.9 0.5
C A:ASP187 3.9 25.2 1.0
C3 A:RD5408 4.0 26.6 0.5
SD A:MET165 4.0 33.3 1.0
CG A:HIS41 4.0 21.1 1.0
C7 A:RD5408 4.0 25.0 0.5
NE2 A:HIS41 4.0 23.7 1.0
O A:HIS164 4.1 21.2 1.0
CB A:MET165 4.1 21.7 1.0
N A:ARG188 4.2 26.1 1.0
CB A:HIS41 4.3 19.9 1.0
C2 A:RD5408 4.4 41.0 0.5
O A:ASP187 4.4 25.3 1.0
C2 A:RD5408 4.5 27.0 0.5
C A:HIS164 4.6 20.0 1.0
CG A:MET165 4.7 23.7 1.0
O A:HOH527 4.7 18.0 1.0
CB A:HIS164 4.8 16.5 1.0
CE1 A:HIS41 4.8 23.6 1.0
ND1 A:HIS41 4.8 23.4 1.0
N A:ASP187 4.9 23.9 1.0
O A:VAL186 5.0 24.3 1.0
CG A:ASP187 5.0 23.6 1.0

Chlorine binding site 4 out of 5 in 7glu

Go back to Chlorine Binding Sites List in 7glu
Chlorine binding site 4 out of 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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 Alp-Pos-6479A3A9-2 (Mpro-P2028) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.4
occ:0.50
 CL B:RD5404 0.0 32.4 0.5
CL B:RD5404 1.2 53.2 0.5
C5 B:RD5404 1.7 32.5 0.5
C5 B:RD5404 2.3 53.1 0.5
C6 B:RD5404 2.7 32.4 0.5
C4 B:RD5404 2.7 32.8 0.5
C6 B:RD5404 2.8 53.1 0.5
CD2 B:HIS41 3.3 33.4 1.0
CB B:ASP187 3.4 27.9 1.0
C4 B:RD5404 3.4 53.2 0.5
CA B:ASP187 3.5 27.9 1.0
O B:HIS164 3.8 22.2 1.0
C B:ASP187 3.8 31.4 1.0
NE2 B:HIS41 3.9 35.1 1.0
C3 B:RD5404 4.0 33.2 0.5
C7 B:RD5404 4.0 32.3 0.5
CG B:HIS41 4.0 32.3 1.0
N B:ARG188 4.1 33.7 1.0
CB B:MET165 4.1 24.6 1.0
C7 B:RD5404 4.1 53.0 0.5
SD B:MET165 4.2 43.1 1.0
C B:HIS164 4.4 20.7 1.0
CB B:HIS164 4.4 17.8 1.0
CG B:MET165 4.4 29.6 1.0
CB B:HIS41 4.4 29.3 1.0
O B:ASP187 4.5 31.7 1.0
C2 B:RD5404 4.5 33.8 0.5
O B:HOH536 4.6 17.3 1.0
C3 B:RD5404 4.6 53.3 0.5
CE1 B:HIS41 4.8 35.3 1.0
N B:ASP187 4.8 25.8 1.0
ND1 B:HIS41 4.8 35.0 1.0
O B:VAL186 4.8 25.8 1.0
CG B:ASP187 4.8 29.1 1.0
C2 B:RD5404 4.9 53.3 0.5
CA B:HIS164 5.0 18.5 1.0
N B:MET165 5.0 20.9 1.0
CD2 B:HIS164 5.0 17.5 1.0
CA B:ARG188 5.0 35.9 1.0
CA B:MET165 5.0 22.2 1.0

Chlorine binding site 5 out of 5 in 7glu

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Chlorine binding site 5 out of 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 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 Alp-Pos-6479A3A9-2 (Mpro-P2028) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:53.2
occ:0.50
 CL B:RD5404 0.0 53.2 0.5
CL B:RD5404 1.2 32.4 0.5
C5 B:RD5404 1.5 32.5 0.5
C5 B:RD5404 1.7 53.1 0.5
C4 B:RD5404 1.9 32.8 0.5
C6 B:RD5404 2.7 53.1 0.5
C4 B:RD5404 2.7 53.2 0.5
C6 B:RD5404 2.7 32.4 0.5
C3 B:RD5404 3.2 33.2 0.5
CA B:ASP187 3.4 27.9 1.0
N B:ARG188 3.5 33.7 1.0
SD B:MET165 3.5 43.1 1.0
C B:ASP187 3.6 31.4 1.0
CB B:MET165 3.7 24.6 1.0
C7 B:RD5404 3.8 32.3 0.5
CB B:ASP187 3.9 27.9 1.0
C3 B:RD5404 4.0 53.3 0.5
C2 B:RD5404 4.0 33.8 0.5
C7 B:RD5404 4.0 53.0 0.5
CG B:MET165 4.0 29.6 1.0
O B:VAL186 4.2 25.8 1.0
CA B:ARG188 4.4 35.9 1.0
O B:HIS164 4.4 22.2 1.0
O B:ARG188 4.4 37.1 1.0
CD2 B:HIS41 4.4 33.4 1.0
O B:ASP187 4.5 31.7 1.0
C2 B:RD5404 4.5 53.3 0.5
C B:ARG188 4.6 37.7 1.0
N B:ASP187 4.6 25.8 1.0
CE B:MET165 4.6 38.6 1.0
C B:VAL186 4.8 25.3 1.0
C B:HIS164 4.9 20.7 1.0
CA B:MET165 4.9 22.2 1.0
NE2 B:HIS41 4.9 35.1 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: Mon Jul 29 21:55:56 2024

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