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Chlorine in PDB 7gk4: 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 Pet-Unk-BB7FFE78-1 (Mpro-P0777)

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 Pet-Unk-BB7FFE78-1 (Mpro-P0777)

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 Pet-Unk-BB7FFE78-1 (Mpro-P0777):
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 Pet-Unk-BB7FFE78-1 (Mpro-P0777), PDB code: 7gk4 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) 71.20 / 2.23
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.19, 98.49, 103.04, 90, 90, 90
R / Rfree (%) 23.3 / 28.4

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 Pet-Unk-BB7FFE78-1 (Mpro-P0777) (pdb code 7gk4). 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 Pet-Unk-BB7FFE78-1 (Mpro-P0777), PDB code: 7gk4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gk4

Go back to Chlorine Binding Sites List in 7gk4
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 Pet-Unk-BB7FFE78-1 (Mpro-P0777)


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 Pet-Unk-BB7FFE78-1 (Mpro-P0777) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:34.5
occ:1.00
 NE2 A:GLN110 3.1 33.5 1.0
N A:GLN107 3.2 34.1 1.0
CA A:ILE106 3.7 32.8 1.0
CB A:GLN110 3.8 32.5 1.0
CG A:GLN110 3.9 33.9 1.0
C A:ILE106 3.9 33.7 1.0
CB A:GLN107 4.0 35.7 1.0
CB A:ILE106 4.0 32.9 1.0
CD A:GLN110 4.0 35.0 1.0
O A:HOH637 4.0 48.6 1.0
CG A:GLN107 4.0 39.7 1.0
CA A:GLN107 4.1 34.8 1.0
CG2 A:ILE106 4.2 33.1 1.0
O A:GLN107 4.5 36.2 1.0
O A:ARG105 4.7 35.1 1.0
O A:HOH649 4.8 32.2 1.0
C A:GLN107 4.8 35.5 1.0
N A:ILE106 5.0 32.9 1.0

Chlorine binding site 2 out of 2 in 7gk4

Go back to Chlorine Binding Sites List in 7gk4
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 Pet-Unk-BB7FFE78-1 (Mpro-P0777)


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 Pet-Unk-BB7FFE78-1 (Mpro-P0777) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:63.9
occ:0.85
 CL A:QTC408 0.0 63.9 0.8
C4 A:QTC408 1.7 62.9 0.8
C5 A:QTC408 2.7 62.1 0.8
C3 A:QTC408 2.7 62.6 0.8
C A:ASP187 3.5 43.3 1.0
CA A:ASP187 3.6 41.3 1.0
N A:ARG188 3.7 44.4 1.0
CB A:ASP187 3.8 41.0 1.0
O A:ASP187 4.0 43.6 1.0
C6 A:QTC408 4.0 61.3 0.8
C2 A:QTC408 4.0 62.2 0.8
CD2 A:HIS41 4.0 39.8 1.0
CG A:HIS41 4.2 39.4 1.0
SD A:MET165 4.3 51.5 1.0
CB A:HIS41 4.4 38.6 1.0
C A:ARG188 4.4 48.4 1.0
CA A:ARG188 4.4 46.0 1.0
C18 A:QTC408 4.5 61.8 0.8
CB A:MET165 4.5 38.0 1.0
O A:ARG188 4.6 47.9 1.0
NE2 A:HIS41 4.7 41.3 1.0
CE A:MET49 4.7 82.9 1.0
OH A:TYR54 4.8 46.0 1.0
O A:HIS164 4.9 35.8 1.0
O A:VAL186 4.9 41.5 1.0
N A:GLN189 5.0 50.5 1.0
N A:ASP187 5.0 41.1 1.0
ND1 A:HIS41 5.0 41.0 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 01:41:55 2025

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