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Chlorine in PDB 7ggq: 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-92E193AE-1 (Mpro-X12692)

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-92E193AE-1 (Mpro-X12692)

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-92E193AE-1 (Mpro-X12692):
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-92E193AE-1 (Mpro-X12692), PDB code: 7ggq 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) 47.63 / 1.81
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.605, 52.868, 44.763, 90, 102.87, 90
R / Rfree (%) 18 / 22.7

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-92E193AE-1 (Mpro-X12692) (pdb code 7ggq). 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 Edj-Med-92E193AE-1 (Mpro-X12692), PDB code: 7ggq:

Chlorine binding site 1 out of 1 in 7ggq

Go back to Chlorine Binding Sites List in 7ggq
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 Edj-Med-92E193AE-1 (Mpro-X12692)


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-92E193AE-1 (Mpro-X12692) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:39.6
occ:0.92
CL A:OQL404 0.0 39.6 0.9
C A:OQL404 1.7 39.9 0.9
C18 A:OQL404 2.7 39.9 0.9
C1 A:OQL404 2.7 40.0 0.9
CB A:ASP187 3.1 30.4 1.0
CA A:ASP187 3.3 31.0 1.0
ND1 A:HIS41 3.4 33.0 1.0
CB A:MET165 3.7 32.7 1.0
SD A:MET165 3.8 45.4 1.0
O A:HIS164 3.8 27.9 1.0
C A:ASP187 3.8 33.3 1.0
CG A:MET165 3.9 36.4 1.0
CE1 A:HIS41 3.9 33.9 1.0
C17 A:OQL404 4.0 39.8 0.9
C2 A:OQL404 4.0 40.1 0.9
CE A:MET49 4.0 42.7 1.0
CB A:HIS164 4.2 24.5 1.0
CG A:HIS41 4.2 30.8 1.0
O A:HOH582 4.2 24.2 1.0
C A:HIS164 4.3 27.4 1.0
N A:ARG188 4.3 35.5 1.0
O A:ASP187 4.3 32.8 1.0
C3 A:OQL404 4.5 40.2 0.9
CG A:ASP187 4.6 30.2 1.0
N A:ASP187 4.6 31.1 1.0
CZ A:PHE181 4.6 25.3 1.0
CB A:HIS41 4.6 28.4 1.0
N A:MET165 4.7 28.2 1.0
CA A:MET165 4.7 30.3 1.0
CA A:HIS164 4.9 25.4 1.0
NE2 A:HIS41 4.9 34.1 1.0
O A:VAL186 4.9 33.2 1.0
ND1 A:HIS164 4.9 25.8 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 01:26:48 2025

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