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Chlorine in PDB 7gid: 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 Ral-Tha-2D450E86-1 (Mpro-P0066)

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 Ral-Tha-2D450E86-1 (Mpro-P0066)

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 Ral-Tha-2D450E86-1 (Mpro-P0066):
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 Ral-Tha-2D450E86-1 (Mpro-P0066), PDB code: 7gid 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) 71.54 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.26, 99.1, 103.37, 90, 90, 90
R / Rfree (%) 23.7 / 26.6

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 Ral-Tha-2D450E86-1 (Mpro-P0066) (pdb code 7gid). 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 Ral-Tha-2D450E86-1 (Mpro-P0066), PDB code: 7gid:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gid

Go back to Chlorine Binding Sites List in 7gid
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 Ral-Tha-2D450E86-1 (Mpro-P0066)


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 Ral-Tha-2D450E86-1 (Mpro-P0066) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:57.1
occ:1.00
 O A:GLY120 3.2 39.9 1.0
N A:GLY71 3.3 49.5 1.0
C A:GLY120 3.6 39.0 1.0
O A:ASN119 3.7 38.8 1.0
O A:GLN69 3.8 45.4 1.0
CA A:GLY120 3.8 38.7 1.0
CA A:GLY71 3.8 50.9 1.0
O A:GLY71 4.1 52.4 1.0
OG A:SER121 4.1 45.0 1.0
O A:MET17 4.4 32.5 1.0
C A:ALA70 4.4 48.7 1.0
N A:SER121 4.4 38.1 1.0
N A:GLN19 4.4 34.6 1.0
C A:GLY71 4.5 52.4 1.0
CA A:ALA70 4.5 46.8 1.0
C A:GLN69 4.5 45.1 1.0
CA A:VAL18 4.6 32.4 1.0
C A:ASN119 4.6 38.4 1.0
CB A:GLN19 4.7 38.9 1.0
N A:GLY120 4.7 38.3 1.0
C A:VAL18 4.8 33.8 1.0
N A:ALA70 4.9 45.6 1.0
CA A:SER121 4.9 38.5 1.0

Chlorine binding site 2 out of 2 in 7gid

Go back to Chlorine Binding Sites List in 7gid
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 Ral-Tha-2D450E86-1 (Mpro-P0066)


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 Ral-Tha-2D450E86-1 (Mpro-P0066) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:50.5
occ:1.00
 O B:PRO52 3.2 51.6 1.0
N B:TYR54 3.5 50.0 1.0
CA B:ASN53 3.6 51.4 1.0
C B:PRO52 4.1 51.7 1.0
CD2 B:TYR54 4.1 48.3 1.0
C B:ASN53 4.1 50.8 1.0
O B:HOH530 4.3 51.0 1.0
N B:ASN53 4.3 51.2 1.0
CB B:TYR54 4.6 48.7 1.0
CA B:TYR54 4.6 49.5 1.0
OD1 B:ASN53 4.7 58.0 1.0
CB B:ASN53 4.7 53.4 1.0
CG B:ASN53 4.7 57.3 1.0
CG B:TYR54 4.8 48.1 1.0
NH2 B:ARG40 4.9 33.3 1.0
CE2 B:TYR54 5.0 48.8 1.0
NH1 B:ARG40 5.0 33.1 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: Sun Jul 13 01:32:44 2025

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