Chlorine in PDB 7gic: 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-2D450E86-13 (Mpro-P0065)

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-2D450E86-13 (Mpro-P0065)

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-2D450E86-13 (Mpro-P0065):
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-2D450E86-13 (Mpro-P0065), PDB code: 7gic 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) 56.48 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.34, 99.07, 103.75, 90, 90, 90
R / Rfree (%) 29.3 / 32.9

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-2D450E86-13 (Mpro-P0065) (pdb code 7gic). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was 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-2D450E86-13 (Mpro-P0065), PDB code: 7gic:

Chlorine binding site 1 out of 1 in 7gic

Go back to Chlorine Binding Sites List in 7gic
Chlorine binding site 1 out of 1 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-2D450E86-13 (Mpro-P0065)


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-2D450E86-13 (Mpro-P0065) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:40.1
occ:1.00
 O B:PRO52 3.4 52.6 1.0
N B:TYR54 3.7 48.9 1.0
CA B:ASN53 3.9 51.4 1.0
CD2 B:TYR54 4.2 47.6 1.0
C B:ASN53 4.3 50.2 1.0
C B:PRO52 4.3 52.7 1.0
O B:HOH587 4.4 49.8 1.0
CB B:TYR54 4.5 47.8 1.0
OD1 B:ASN53 4.6 58.3 1.0
N B:ASN53 4.6 51.9 1.0
CA B:TYR54 4.7 48.5 1.0
NH2 B:ARG40 4.8 43.5 1.0
CG B:TYR54 4.8 47.4 1.0
NH1 B:ARG40 4.9 44.9 1.0
CG B:ASN53 4.9 57.0 1.0
CB B:ASN53 4.9 53.1 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 21:32:20 2024

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