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Chlorine in PDB 7ggw: 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-2BB0CF2B-2 (Mpro-X12715)

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-2BB0CF2B-2 (Mpro-X12715)

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-2BB0CF2B-2 (Mpro-X12715):
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-2BB0CF2B-2 (Mpro-X12715), PDB code: 7ggw 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) 47.47 / 1.92
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.26, 52.68, 44.66, 90, 102.85, 90
R / Rfree (%) 19.2 / 24

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-2BB0CF2B-2 (Mpro-X12715) (pdb code 7ggw). 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-2BB0CF2B-2 (Mpro-X12715), PDB code: 7ggw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7ggw

Go back to Chlorine Binding Sites List in 7ggw
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-2BB0CF2B-2 (Mpro-X12715)


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-2BB0CF2B-2 (Mpro-X12715) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.0
occ:0.90
 CL A:PKW404 0.0 31.0 0.9
C13 A:PKW404 1.7 30.0 0.9
C14 A:PKW404 2.7 29.5 0.9
C12 A:PKW404 2.7 29.8 0.9
ND1 A:HIS41 3.2 28.2 1.0
CB A:ASP187 3.2 25.2 1.0
CE1 A:HIS41 3.5 28.7 1.0
CA A:ASP187 3.6 26.4 1.0
O A:HIS164 3.6 25.6 1.0
CB A:MET165 3.8 25.7 1.0
CB A:HIS164 4.0 23.3 1.0
C11 A:PKW404 4.0 30.0 0.9
C15 A:PKW404 4.0 29.4 0.9
C A:HIS164 4.0 24.8 1.0
O A:HOH546 4.0 12.9 1.0
CG A:HIS41 4.1 26.2 1.0
SD A:MET165 4.2 35.5 1.0
C A:ASP187 4.2 28.1 1.0
CG A:MET165 4.3 28.9 1.0
CE A:MET49 4.4 31.9 1.0
NE2 A:HIS41 4.4 28.7 1.0
C10 A:PKW404 4.5 29.9 0.9
CA A:MET165 4.5 24.9 1.0
N A:MET165 4.5 24.3 1.0
CA A:HIS164 4.5 23.6 1.0
CZ A:PHE181 4.6 22.9 1.0
ND1 A:HIS164 4.6 26.5 1.0
CG A:ASP187 4.6 26.2 1.0
CB A:HIS41 4.6 24.4 1.0
O A:ASP187 4.7 28.1 1.0
CD2 A:HIS41 4.7 27.2 1.0
N A:ASP187 4.8 26.4 1.0
N A:ARG188 4.8 29.3 1.0
CG A:HIS164 4.8 24.6 1.0
OD2 A:ASP187 5.0 27.2 1.0

Chlorine binding site 2 out of 2 in 7ggw

Go back to Chlorine Binding Sites List in 7ggw
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-2BB0CF2B-2 (Mpro-X12715)


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-2BB0CF2B-2 (Mpro-X12715) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:54.9
occ:1.00
 O A:HOH589 3.3 37.3 1.0
O A:THR190 3.6 37.6 1.0
N A:THR190 4.0 34.6 1.0
CA A:GLN189 4.0 32.6 1.0
CG A:GLN189 4.1 35.3 1.0
O A:GLU166 4.2 26.5 1.0
CD A:PRO168 4.3 33.1 1.0
C A:GLN189 4.3 33.7 1.0
O A:ARG188 4.3 31.4 1.0
C A:THR190 4.4 36.8 1.0
O1 A:PKW404 4.5 30.1 0.9
C11 A:PKW404 4.6 30.0 0.9
CB A:GLN189 4.6 33.4 1.0
SD A:MET165 4.8 35.5 1.0
CG A:PRO168 4.8 35.0 1.0
CA A:THR190 4.8 36.0 1.0
C10 A:PKW404 4.9 29.9 0.9
CG A:MET165 4.9 28.9 1.0
N A:GLN189 5.0 31.7 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 01:27:15 2025

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