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Chlorine in PDB 7gh2: 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-090737B9-1 (Mpro-X12735)

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-090737B9-1 (Mpro-X12735)

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-090737B9-1 (Mpro-X12735):
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-090737B9-1 (Mpro-X12735), PDB code: 7gh2 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) 47.52 / 1.62
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.47, 52.73, 44.65, 90, 103.01, 90
R / Rfree (%) 18.6 / 21.8

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-090737B9-1 (Mpro-X12735) (pdb code 7gh2). 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-090737B9-1 (Mpro-X12735), PDB code: 7gh2:

Chlorine binding site 1 out of 1 in 7gh2

Go back to Chlorine Binding Sites List in 7gh2
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-090737B9-1 (Mpro-X12735)


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-090737B9-1 (Mpro-X12735) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.4
occ:0.76
CL A:Q0I404 0.0 31.4 0.8
C10 A:Q0I404 1.7 31.4 0.8
C9 A:Q0I404 2.7 31.4 0.8
C11 A:Q0I404 2.7 31.6 0.8
ND1 A:HIS41 3.2 28.2 1.0
CB A:ASP187 3.2 19.4 1.0
CA A:ASP187 3.4 20.0 1.0
O A:HIS164 3.6 20.3 1.0
CE1 A:HIS41 3.6 29.4 1.0
CB A:MET165 3.8 21.8 1.0
C12 A:Q0I404 4.0 31.8 0.8
C8 A:Q0I404 4.0 31.4 0.8
CB A:HIS164 4.0 17.6 1.0
C A:HIS164 4.0 18.8 1.0
SD A:MET165 4.0 36.6 1.0
C A:ASP187 4.1 21.6 1.0
CE A:MET49 4.1 29.2 1.0
CG A:HIS41 4.2 25.6 1.0
CG A:MET165 4.2 26.9 1.0
O A:HOH588 4.2 17.1 1.0
CA A:MET165 4.5 19.7 1.0
C7 A:Q0I404 4.5 31.9 0.8
N A:MET165 4.5 18.2 1.0
O A:ASP187 4.6 21.7 1.0
N A:ARG188 4.6 22.0 1.0
CZ A:PHE181 4.6 19.4 1.0
CA A:HIS164 4.6 17.5 1.0
CG A:ASP187 4.7 21.1 1.0
N A:ASP187 4.7 19.8 1.0
NE2 A:HIS41 4.7 29.4 1.0
CB A:HIS41 4.7 20.7 1.0
ND1 A:HIS164 4.7 19.1 1.0
O A:VAL186 4.9 22.2 1.0
CG A:HIS164 4.9 18.3 1.0
CD2 A:HIS41 5.0 27.7 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: Sun Jul 13 01:27:42 2025

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