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Chlorine in PDB 7gf5: 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 Edg-Med-0DA5AD92-7 (Mpro-X11562)

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 Edg-Med-0DA5AD92-7 (Mpro-X11562)

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 Edg-Med-0DA5AD92-7 (Mpro-X11562):
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 Edg-Med-0DA5AD92-7 (Mpro-X11562), PDB code: 7gf5 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) 55.90 / 1.37
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.901, 53.352, 44.436, 90, 101.04, 90
R / Rfree (%) 19.1 / 21.3

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 Edg-Med-0DA5AD92-7 (Mpro-X11562) (pdb code 7gf5). 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 Edg-Med-0DA5AD92-7 (Mpro-X11562), PDB code: 7gf5:

Chlorine binding site 1 out of 1 in 7gf5

Go back to Chlorine Binding Sites List in 7gf5
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 Edg-Med-0DA5AD92-7 (Mpro-X11562)


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 Edg-Med-0DA5AD92-7 (Mpro-X11562) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:32.0
occ:0.98
CL A:O2R404 0.0 32.0 1.0
C7 A:O2R404 1.7 30.2 1.0
C8 A:O2R404 2.7 28.3 1.0
C6 A:O2R404 2.7 30.2 1.0
CB A:ASP187 3.1 13.0 1.0
CA A:ASP187 3.3 14.7 1.0
ND1 A:HIS41 3.5 16.4 1.0
C A:ASP187 3.6 15.9 1.0
SD A:MET165 3.8 28.9 1.0
CB A:MET165 3.9 17.7 1.0
CE A:MET49 3.9 32.7 1.0
O A:ASP187 3.9 15.5 1.0
C9 A:O2R404 4.0 26.9 1.0
C5 A:O2R404 4.0 29.9 1.0
N A:ARG188 4.1 16.6 1.0
CE1 A:HIS41 4.1 16.1 1.0
O A:HIS164 4.1 13.7 1.0
CG A:HIS41 4.2 14.5 1.0
O A:HOH655 4.3 13.4 1.0
CG A:MET165 4.3 20.8 1.0
C4 A:O2R404 4.5 29.4 1.0
CB A:HIS41 4.5 13.2 1.0
CG A:ASP187 4.5 12.9 1.0
OH A:TYR54 4.6 14.7 1.0
C A:HIS164 4.7 13.7 1.0
N A:ASP187 4.7 15.3 1.0
CB A:HIS164 4.7 12.4 1.0
NE2 A:HIS41 4.9 16.5 1.0
O A:VAL186 5.0 17.1 1.0
OD2 A:ASP187 5.0 13.5 1.0
CD2 A:HIS41 5.0 15.8 1.0
CA A:ARG188 5.0 18.3 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: Sun Jul 13 01:24:14 2025

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