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Chlorine in PDB 7gmy: 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 Edj-Med-E69ED63D-13 (Mpro-P2242)

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 Edj-Med-E69ED63D-13 (Mpro-P2242)

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 Edj-Med-E69ED63D-13 (Mpro-P2242):
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 Edj-Med-E69ED63D-13 (Mpro-P2242), PDB code: 7gmy 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) 72.54 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.015, 100.931, 104.34, 90, 90, 90
R / Rfree (%) 22.1 / 25.5

Other elements in 7gmy:

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 Edj-Med-E69ED63D-13 (Mpro-P2242) 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 Edj-Med-E69ED63D-13 (Mpro-P2242) (pdb code 7gmy). 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 Edj-Med-E69ED63D-13 (Mpro-P2242), PDB code: 7gmy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gmy

Go back to Chlorine Binding Sites List in 7gmy
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 Edj-Med-E69ED63D-13 (Mpro-P2242)


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 Edj-Med-E69ED63D-13 (Mpro-P2242) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.4
occ:1.00
 N A:GLN107 3.2 27.4 1.0
NE2 A:GLN110 3.2 31.6 1.0
CA A:ILE106 3.7 26.6 1.0
CG A:GLN110 3.8 26.8 1.0
CB A:GLN110 3.8 23.6 1.0
CB A:ILE106 3.9 26.1 1.0
C A:ILE106 3.9 27.0 1.0
CD A:GLN110 4.0 30.6 1.0
CB A:GLN107 4.0 30.6 1.0
CG A:GLN107 4.1 35.3 1.0
CA A:GLN107 4.2 28.2 1.0
CG2 A:ILE106 4.2 25.9 1.0
O A:GLN107 4.5 28.0 1.0
O A:HOH509 4.6 37.5 1.0
O A:ARG105 4.8 29.1 1.0
C A:GLN107 4.8 28.2 1.0
O A:HOH590 4.9 37.6 1.0
N A:ILE106 5.0 26.8 1.0
O A:HOH709 5.0 31.9 1.0

Chlorine binding site 2 out of 2 in 7gmy

Go back to Chlorine Binding Sites List in 7gmy
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 Edj-Med-E69ED63D-13 (Mpro-P2242)


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 Edj-Med-E69ED63D-13 (Mpro-P2242) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:46.0
occ:0.82
 CL A:RQF407 0.0 46.0 0.8
C19 A:RQF407 1.7 46.6 0.8
C20 A:RQF407 2.7 47.0 0.8
C18 A:RQF407 2.7 46.8 0.8
CB A:ASP187 3.4 34.6 1.0
CA A:ASP187 3.5 35.1 1.0
CD2 A:HIS41 3.5 31.5 1.0
O A:HIS164 3.7 28.8 1.0
SD A:MET165 3.8 49.4 1.0
CB A:MET165 3.8 32.1 1.0
CE A:MET49 3.9 53.3 1.0
C A:ASP187 4.0 36.3 1.0
C21 A:RQF407 4.0 47.5 0.8
C17 A:RQF407 4.0 47.1 0.8
NE2 A:HIS41 4.0 32.7 1.0
C A:HIS164 4.2 28.1 1.0
CG A:MET165 4.2 36.0 1.0
CG A:HIS41 4.2 30.0 1.0
CB A:HIS164 4.2 25.1 1.0
O A:ASP187 4.4 36.2 1.0
C22 A:RQF407 4.5 47.7 0.8
O A:HOH536 4.6 24.3 1.0
N A:ARG188 4.6 37.0 1.0
CB A:HIS41 4.7 27.3 1.0
N A:MET165 4.7 28.8 1.0
CA A:HIS164 4.7 25.7 1.0
CA A:MET165 4.8 30.4 1.0
N A:ASP187 4.8 35.1 1.0
O A:VAL186 4.8 35.2 1.0
CD2 A:HIS164 4.8 23.4 1.0
CG A:ASP187 4.9 35.1 1.0
CE1 A:HIS41 4.9 32.9 1.0
CZ A:PHE181 4.9 27.2 1.0
CG A:HIS164 5.0 23.7 1.0
ND1 A:HIS41 5.0 32.3 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 02:51:40 2023

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