Chlorine in PDB 7gb3: 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 Dav-Cri-3EDB475E-6 (Mpro-X10172)

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 Dav-Cri-3EDB475E-6 (Mpro-X10172)

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 Dav-Cri-3EDB475E-6 (Mpro-X10172):
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 Dav-Cri-3EDB475E-6 (Mpro-X10172), PDB code: 7gb3 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) 55.00 / 1.38
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.809, 52.778, 44.402, 90, 102.82, 90
R / Rfree (%) 16.6 / 20.6

Other elements in 7gb3:

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 Dav-Cri-3EDB475E-6 (Mpro-X10172) 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 Dav-Cri-3EDB475E-6 (Mpro-X10172) (pdb code 7gb3). 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 Dav-Cri-3EDB475E-6 (Mpro-X10172), PDB code: 7gb3:

Chlorine binding site 1 out of 1 in 7gb3

Go back to Chlorine Binding Sites List in 7gb3
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 Dav-Cri-3EDB475E-6 (Mpro-X10172)


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 Dav-Cri-3EDB475E-6 (Mpro-X10172) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:18.9
occ:0.56
 CL A:KNU406 0.0 18.9 0.6
C4 A:KNU406 1.7 18.7 0.6
C3 A:KNU406 2.7 18.9 0.6
C5 A:KNU406 2.7 18.9 0.6
CB A:ASP187 3.1 15.9 1.0
CA A:ASP187 3.4 16.5 1.0
ND1 A:HIS41 3.4 17.7 1.0
O A:HIS164 3.6 15.3 1.0
CB A:MET165 3.8 18.1 1.0
CE1 A:HIS41 3.8 17.9 1.0
SD A:MET165 3.8 23.9 1.0
C A:ASP187 3.9 17.4 1.0
O A:HOH576 3.9 14.6 1.0
CB A:HIS164 3.9 13.4 1.0
C6 A:KNU406 4.0 19.1 0.6
C2 A:KNU406 4.0 18.9 0.6
C A:HIS164 4.1 14.7 1.0
CG A:HIS41 4.1 16.7 1.0
CG A:MET165 4.2 19.7 1.0
CE A:MET49 4.2 27.1 1.0
O A:ASP187 4.4 17.4 1.0
N A:ARG188 4.5 18.8 1.0
C7 A:KNU406 4.5 19.0 0.6
CG A:ASP187 4.5 15.4 1.0
CA A:HIS164 4.6 13.6 1.0
ND1 A:HIS164 4.6 13.0 1.0
CB A:HIS41 4.6 15.3 1.0
CZ A:PHE181 4.7 13.1 1.0
NE2 A:HIS41 4.7 18.2 1.0
N A:ASP187 4.7 16.5 1.0
N A:MET165 4.7 15.7 1.0
CA A:MET165 4.7 16.4 1.0
CG A:HIS164 4.8 12.9 1.0
CD2 A:HIS41 4.8 17.5 1.0
OD2 A:ASP187 4.9 14.7 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 21:16:01 2024

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