Chlorine in PDB 7ggu: 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-0E5AFE9D-3 (Mpro-X12699)

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-0E5AFE9D-3 (Mpro-X12699)

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-0E5AFE9D-3 (Mpro-X12699):
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-0E5AFE9D-3 (Mpro-X12699), PDB code: 7ggu 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) 47.67 / 2.29
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.76, 52.88, 44.85, 90, 102.46, 90
R / Rfree (%) 18.7 / 23.7

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 Edg-Med-0E5AFE9D-3 (Mpro-X12699) (pdb code 7ggu). 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-0E5AFE9D-3 (Mpro-X12699), PDB code: 7ggu:

Chlorine binding site 1 out of 1 in 7ggu

Go back to Chlorine Binding Sites List in 7ggu
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-0E5AFE9D-3 (Mpro-X12699)


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-0E5AFE9D-3 (Mpro-X12699) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:44.6
occ:0.88
 CL A:PJ6404 0.0 44.6 0.9
C7 A:PJ6404 1.7 44.3 0.9
C8 A:PJ6404 2.7 44.1 0.9
C6 A:PJ6404 2.7 44.2 0.9
CB A:ASP187 3.1 51.6 1.0
CA A:ASP187 3.2 50.6 1.0
ND1 A:HIS41 3.6 48.2 1.0
O A:HIS164 3.8 45.4 1.0
C A:ASP187 3.9 52.6 1.0
CB A:HIS164 3.9 43.3 1.0
CB A:MET165 4.0 49.2 1.0
C5 A:PJ6404 4.0 44.4 0.9
C9 A:PJ6404 4.0 43.9 0.9
O A:HOH529 4.0 36.7 1.0
CE1 A:HIS41 4.1 48.7 1.0
SD A:MET165 4.1 57.9 1.0
C A:HIS164 4.1 45.2 1.0
CG A:MET165 4.2 52.4 1.0
CZ A:PHE181 4.2 41.0 1.0
CE A:MET49 4.3 52.0 1.0
O A:ASP187 4.3 53.6 1.0
N A:ASP187 4.5 49.5 1.0
CG A:HIS41 4.5 46.2 1.0
C4 A:PJ6404 4.5 44.4 0.9
N A:MET165 4.5 46.5 1.0
N A:ARG188 4.5 53.5 1.0
CG A:ASP187 4.5 56.2 1.0
CA A:MET165 4.5 48.2 1.0
CA A:HIS164 4.6 43.3 1.0
O A:VAL186 4.7 48.8 1.0
ND1 A:HIS164 4.7 45.2 1.0
CG A:HIS164 4.8 44.2 1.0
CB A:HIS41 4.8 44.0 1.0
CE2 A:PHE181 4.9 41.4 1.0
C A:VAL186 5.0 48.8 1.0
OD2 A:ASP187 5.0 56.9 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 21:26:10 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy