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Chlorine in PDB 7gjw: 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 Kad-Uni-80F122C8-2 (Mpro-P0743)

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 Kad-Uni-80F122C8-2 (Mpro-P0743)

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 Kad-Uni-80F122C8-2 (Mpro-P0743):
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 Kad-Uni-80F122C8-2 (Mpro-P0743), PDB code: 7gjw 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) 71.72 / 2.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.371, 99.411, 103.566, 90, 90, 90
R / Rfree (%) 24 / 30.3

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 Kad-Uni-80F122C8-2 (Mpro-P0743) (pdb code 7gjw). 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 Kad-Uni-80F122C8-2 (Mpro-P0743), PDB code: 7gjw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gjw

Go back to Chlorine Binding Sites List in 7gjw
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 Kad-Uni-80F122C8-2 (Mpro-P0743)


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 Kad-Uni-80F122C8-2 (Mpro-P0743) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:43.8
occ:1.00
 NE2 A:GLN110 3.1 32.1 1.0
N A:GLN107 3.2 35.5 1.0
CB A:GLN110 3.6 30.7 1.0
O A:HOH633 3.7 41.3 1.0
CG A:GLN110 3.8 30.4 1.0
CD A:GLN110 3.8 32.2 1.0
CG A:GLN107 3.9 42.6 1.0
CB A:GLN107 3.9 38.5 1.0
CA A:ILE106 3.9 32.8 1.0
C A:ILE106 4.0 34.5 1.0
CA A:GLN107 4.1 36.4 1.0
CB A:ILE106 4.1 32.6 1.0
O A:GLN107 4.3 36.2 1.0
CG2 A:ILE106 4.4 32.6 1.0
C A:GLN107 4.7 36.4 1.0
O A:ARG105 4.8 34.3 1.0
CA A:GLN110 4.9 31.8 1.0
OE1 A:GLN110 5.0 33.0 1.0

Chlorine binding site 2 out of 2 in 7gjw

Go back to Chlorine Binding Sites List in 7gjw
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 Kad-Uni-80F122C8-2 (Mpro-P0743)


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 Kad-Uni-80F122C8-2 (Mpro-P0743) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:55.9
occ:0.94
 CL A:QR9408 0.0 55.9 0.9
C15 A:QR9408 1.7 56.1 0.9
C14 A:QR9408 2.7 56.0 0.9
C16 A:QR9408 2.7 56.3 0.9
CA A:ASP187 3.4 48.4 1.0
CB A:MET165 3.5 34.9 1.0
CB A:ASP187 3.6 48.5 1.0
O A:HIS164 3.7 33.8 1.0
C A:ASP187 3.9 49.6 1.0
C13 A:QR9408 4.0 56.1 0.9
C17 A:QR9408 4.0 56.5 0.9
CD2 A:HIS41 4.1 49.5 1.0
C A:HIS164 4.1 32.3 1.0
N A:ARG188 4.2 50.4 1.0
CB A:HIS164 4.2 31.3 1.0
CE A:MET49 4.3 70.7 1.0
O A:VAL186 4.3 48.9 1.0
NE2 A:HIS41 4.4 50.7 1.0
CG A:HIS41 4.4 48.2 1.0
SD A:MET165 4.4 48.8 1.0
CE A:MET165 4.4 45.4 1.0
CA A:MET165 4.5 33.3 1.0
C12 A:QR9408 4.5 56.4 0.9
CG A:MET165 4.5 39.3 1.0
N A:MET165 4.5 32.1 1.0
O A:ASP187 4.5 50.2 1.0
CZ A:PHE181 4.6 40.0 1.0
N A:ASP187 4.6 48.0 1.0
CA A:HIS164 4.8 31.1 1.0
CE1 A:HIS41 4.8 51.1 1.0
O A:HOH517 4.9 20.2 1.0
ND1 A:HIS41 4.9 50.3 1.0
C A:VAL186 4.9 48.2 1.0
CB A:HIS41 4.9 45.4 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 01:41:00 2025

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