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Chlorine in PDB 7gmg: 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-E119AB4F-2 (Mpro-P2182)

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-E119AB4F-2 (Mpro-P2182)

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-E119AB4F-2 (Mpro-P2182):
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-E119AB4F-2 (Mpro-P2182), PDB code: 7gmg 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) 36.08 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.792, 100.267, 103.949, 90, 90, 90
R / Rfree (%) 21.1 / 23.8

Other elements in 7gmg:

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-E119AB4F-2 (Mpro-P2182) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

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-E119AB4F-2 (Mpro-P2182) (pdb code 7gmg). 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-E119AB4F-2 (Mpro-P2182), PDB code: 7gmg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gmg

Go back to Chlorine Binding Sites List in 7gmg
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-E119AB4F-2 (Mpro-P2182)


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-E119AB4F-2 (Mpro-P2182) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:22.6
occ:1.00
 N A:GLN107 3.2 22.1 1.0
NE2 A:GLN110 3.2 23.5 1.0
CA A:ILE106 3.7 21.1 1.0
CG A:GLN110 3.7 20.5 1.0
CB A:GLN110 3.7 18.7 1.0
CB A:ILE106 3.9 20.7 1.0
C A:ILE106 3.9 21.8 1.0
CD A:GLN110 4.0 23.5 1.0
CB A:GLN107 4.0 24.9 1.0
CG A:GLN107 4.2 30.0 1.0
CA A:GLN107 4.2 23.2 1.0
CG2 A:ILE106 4.2 20.3 1.0
O A:HOH508 4.3 50.2 1.0
O A:GLN107 4.5 23.2 1.0
O A:HOH534 4.7 43.8 1.0
O A:ARG105 4.8 23.1 1.0
C A:GLN107 4.8 23.3 1.0
O A:HOH717 4.9 30.0 1.0
N A:ILE106 5.0 20.8 1.0

Chlorine binding site 2 out of 3 in 7gmg

Go back to Chlorine Binding Sites List in 7gmg
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-E119AB4F-2 (Mpro-P2182)


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-E119AB4F-2 (Mpro-P2182) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:29.4
occ:0.75
 CL A:RJO407 0.0 29.4 0.8
C17 A:RJO407 1.7 29.9 0.8
C18 A:RJO407 2.7 30.3 0.8
C16 A:RJO407 2.7 29.9 0.8
CD2 A:HIS41 3.3 27.7 1.0
CB A:ASP187 3.4 28.5 1.0
CA A:ASP187 3.5 29.0 1.0
O A:HIS164 3.8 23.8 1.0
CE A:MET49 3.8 50.3 1.0
NE2 A:HIS41 3.9 29.0 1.0
C A:ASP187 3.9 30.0 1.0
C19 A:RJO407 4.0 30.8 0.8
CG A:HIS41 4.0 26.3 1.0
CB A:MET165 4.0 25.4 1.0
C15 A:RJO407 4.0 30.2 0.8
SD A:MET165 4.1 37.1 1.0
C A:HIS164 4.3 22.4 1.0
CB A:HIS164 4.3 19.9 1.0
O A:ASP187 4.3 29.2 1.0
O A:HOH522 4.4 16.8 1.0
CB A:HIS41 4.4 23.1 1.0
CG A:MET165 4.5 28.9 1.0
C20 A:RJO407 4.5 31.0 0.8
N A:ARG188 4.5 31.3 1.0
CE1 A:HIS41 4.7 29.2 1.0
ND1 A:HIS41 4.7 28.7 1.0
CG A:ASP187 4.8 27.9 1.0
CD2 A:HIS164 4.8 17.9 1.0
N A:ASP187 4.8 29.5 1.0
CA A:HIS164 4.8 20.0 1.0
N A:MET165 4.8 22.6 1.0
CA A:MET165 4.9 23.8 1.0
O A:VAL186 5.0 30.6 1.0
CG A:HIS164 5.0 18.9 1.0

Chlorine binding site 3 out of 3 in 7gmg

Go back to Chlorine Binding Sites List in 7gmg
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-E119AB4F-2 (Mpro-P2182)


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-E119AB4F-2 (Mpro-P2182) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:35.2
occ:0.62
 CL B:RJO404 0.0 35.2 0.6
C17 B:RJO404 1.7 35.5 0.6
C18 B:RJO404 2.7 35.8 0.6
C16 B:RJO404 2.7 35.6 0.6
CD2 B:HIS41 3.2 36.7 1.0
CB B:ASP187 3.4 31.2 1.0
CA B:ASP187 3.5 30.6 1.0
O B:HIS164 3.7 21.6 1.0
NE2 B:HIS41 3.8 38.5 1.0
C B:ASP187 3.9 34.3 1.0
CG B:HIS41 3.9 35.3 1.0
C19 B:RJO404 4.0 36.2 0.6
C15 B:RJO404 4.0 35.8 0.6
CB B:MET165 4.0 26.0 1.0
SD B:MET165 4.1 45.4 1.0
CB B:HIS164 4.1 19.8 1.0
C B:HIS164 4.1 21.4 1.0
O B:HOH669 4.2 57.7 1.0
N B:ARG188 4.2 36.6 1.0
O B:ASP187 4.4 34.8 1.0
O B:HOH558 4.4 18.6 1.0
CB B:HIS41 4.5 32.5 1.0
CG B:MET165 4.5 31.1 1.0
C20 B:RJO404 4.5 36.3 0.6
CE1 B:HIS41 4.6 38.5 1.0
CD2 B:HIS164 4.6 21.1 1.0
CA B:HIS164 4.7 19.8 1.0
ND1 B:HIS41 4.7 37.7 1.0
N B:MET165 4.8 22.3 1.0
CG B:HIS164 4.8 20.6 1.0
CG B:ASP187 4.8 32.6 1.0
N B:ASP187 4.8 27.9 1.0
CA B:MET165 4.9 23.6 1.0
CZ B:PHE181 4.9 21.3 1.0
O B:VAL186 4.9 26.3 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: Thu Dec 28 02:50:11 2023

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