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Chlorine in PDB 7gk3: 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-FB82B63D-3 (Mpro-P0776)

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-FB82B63D-3 (Mpro-P0776)

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-FB82B63D-3 (Mpro-P0776):
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-FB82B63D-3 (Mpro-P0776), PDB code: 7gk3 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) 56.37 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.29, 98.92, 103.22, 90, 90, 90
R / Rfree (%) 23.7 / 28.3

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 Mat-Pos-FB82B63D-3 (Mpro-P0776) (pdb code 7gk3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where 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-FB82B63D-3 (Mpro-P0776), PDB code: 7gk3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gk3

Go back to Chlorine Binding Sites List in 7gk3
Chlorine binding site 1 out of 2 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-FB82B63D-3 (Mpro-P0776)


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-FB82B63D-3 (Mpro-P0776) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:40.3
occ:1.00
 NE2 A:GLN110 3.0 36.9 1.0
N A:GLN107 3.3 38.8 1.0
CB A:GLN110 3.8 35.9 1.0
CG A:GLN110 3.8 35.8 1.0
CA A:ILE106 3.8 38.5 1.0
CD A:GLN110 3.8 37.4 1.0
CB A:ILE106 4.0 38.1 1.0
CB A:GLN107 4.0 40.8 1.0
O A:HOH638 4.0 45.3 1.0
C A:ILE106 4.0 39.0 1.0
CA A:GLN107 4.2 39.5 1.0
CG A:GLN107 4.2 45.6 1.0
CG2 A:ILE106 4.3 37.6 1.0
O A:GLN107 4.4 39.9 1.0
O A:HOH665 4.7 36.2 1.0
C A:GLN107 4.8 39.6 1.0
O A:ARG105 4.8 41.5 1.0
OE1 A:GLN110 5.0 39.4 1.0

Chlorine binding site 2 out of 2 in 7gk3

Go back to Chlorine Binding Sites List in 7gk3
Chlorine binding site 2 out of 2 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-FB82B63D-3 (Mpro-P0776)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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-FB82B63D-3 (Mpro-P0776) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:74.7
occ:1.00
 CL A:QT3408 0.0 74.7 1.0
C6 A:QT3408 1.7 73.8 1.0
C7 A:QT3408 2.7 73.1 1.0
C5 A:QT3408 2.7 73.5 1.0
CB A:ASP187 3.3 49.5 1.0
CA A:ASP187 3.4 49.4 1.0
CD2 A:HIS41 3.4 49.7 1.0
C A:ASP187 3.7 50.9 1.0
SD A:MET165 3.8 60.1 1.0
CB A:MET165 3.9 46.2 1.0
O A:HIS164 4.0 43.0 1.0
C4 A:QT3408 4.0 73.2 1.0
C8 A:QT3408 4.0 72.6 1.0
CG A:HIS41 4.0 48.9 1.0
NE2 A:HIS41 4.1 51.0 1.0
O A:ASP187 4.1 51.6 1.0
N A:ARG188 4.2 51.7 1.0
CG A:MET165 4.3 50.4 1.0
CB A:HIS41 4.4 46.6 1.0
C3 A:QT3408 4.5 73.0 1.0
C A:HIS164 4.5 42.1 1.0
O A:HOH538 4.7 22.3 1.0
N A:ASP187 4.7 49.3 1.0
CG A:ASP187 4.8 51.7 1.0
CB A:HIS164 4.8 38.8 1.0
O A:VAL186 4.8 48.4 1.0
ND1 A:HIS41 4.9 51.0 1.0
CE1 A:HIS41 4.9 51.4 1.0
CA A:MET165 5.0 44.7 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 01:41:53 2025

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