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Chlorine in PDB 7gdz: 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 Mat-Pos-C9973A83-1 (Mpro-X11271)

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 Mat-Pos-C9973A83-1 (Mpro-X11271)

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 Mat-Pos-C9973A83-1 (Mpro-X11271):
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 Mat-Pos-C9973A83-1 (Mpro-X11271), PDB code: 7gdz 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) 55.26 / 1.84
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.818, 53.288, 45.02, 90, 101.58, 90
R / Rfree (%) 19.6 / 24.6

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 Mat-Pos-C9973A83-1 (Mpro-X11271) (pdb code 7gdz). 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 Mat-Pos-C9973A83-1 (Mpro-X11271), PDB code: 7gdz:

Chlorine binding site 1 out of 1 in 7gdz

Go back to Chlorine Binding Sites List in 7gdz
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 Mat-Pos-C9973A83-1 (Mpro-X11271)


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 Mat-Pos-C9973A83-1 (Mpro-X11271) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:48.6
occ:1.00
CL A:N3I404 0.0 48.6 1.0
C3 A:N3I404 1.7 47.3 1.0
C4 A:N3I404 2.7 46.4 1.0
C2 A:N3I404 2.7 46.9 1.0
CA A:ASP187 3.4 34.2 1.0
CB A:ASP187 3.5 33.7 1.0
C A:ASP187 3.6 36.1 1.0
CE A:MET49 3.7 54.7 1.0
SD A:MET165 3.9 45.5 1.0
CB A:MET165 3.9 33.9 1.0
N A:ARG188 3.9 38.0 1.0
ND1 A:HIS41 3.9 35.6 1.0
C1 A:N3I404 4.0 46.5 1.0
C5 A:N3I404 4.0 45.3 1.0
O A:ASP187 4.1 35.6 1.0
CG A:HIS41 4.3 32.8 1.0
CG A:MET165 4.4 36.4 1.0
O A:HIS164 4.4 31.2 1.0
CB A:HIS41 4.5 30.3 1.0
C14 A:N3I404 4.5 45.8 1.0
CE1 A:HIS41 4.5 36.0 1.0
O A:HOH524 4.7 22.6 1.0
OH A:TYR54 4.8 35.2 1.0
N A:ASP187 4.8 34.1 1.0
CA A:ARG188 4.8 40.9 1.0
CG A:ASP187 4.8 34.4 1.0
O A:HOH639 4.9 60.7 1.0
O A:VAL186 4.9 35.5 1.0
C A:HIS164 4.9 30.7 1.0
CD2 A:HIS41 5.0 34.0 1.0
O A:N3I404 5.0 46.9 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: Sun Jul 13 01:22:25 2025

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