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Chlorine in PDB 7gnc: 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 Edj-Med-8BB691AF-8 (Mpro-P2487)

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 Edj-Med-8BB691AF-8 (Mpro-P2487)

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 Edj-Med-8BB691AF-8 (Mpro-P2487):
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 Edj-Med-8BB691AF-8 (Mpro-P2487), PDB code: 7gnc 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) 32.84 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.951, 100.068, 104.282, 90, 90, 90
R / Rfree (%) 21 / 23.8

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 Edj-Med-8BB691AF-8 (Mpro-P2487) (pdb code 7gnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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 Edj-Med-8BB691AF-8 (Mpro-P2487), PDB code: 7gnc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gnc

Go back to Chlorine Binding Sites List in 7gnc
Chlorine binding site 1 out of 3 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 Edj-Med-8BB691AF-8 (Mpro-P2487)


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 Edj-Med-8BB691AF-8 (Mpro-P2487) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:17.2
occ:1.00
 NE2 A:GLN110 3.2 19.8 1.0
N A:GLN107 3.2 16.1 1.0
CA A:ILE106 3.7 15.8 1.0
CB A:GLN110 3.8 14.8 1.0
CG A:GLN110 3.8 15.3 1.0
CB A:ILE106 3.8 15.9 1.0
C A:ILE106 3.9 15.7 1.0
CD A:GLN110 4.0 19.2 1.0
CB A:GLN107 4.0 18.8 1.0
CA A:GLN107 4.2 17.1 1.0
CG2 A:ILE106 4.2 15.7 1.0
O A:HOH507 4.4 29.8 1.0
CG A:GLN107 4.4 22.8 1.0
O A:GLN107 4.5 18.4 1.0
O A:ARG105 4.7 17.4 1.0
O A:HOH724 4.8 22.1 1.0
C A:GLN107 4.9 18.0 1.0
N A:ILE106 4.9 15.8 1.0

Chlorine binding site 2 out of 3 in 7gnc

Go back to Chlorine Binding Sites List in 7gnc
Chlorine binding site 2 out of 3 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 Edj-Med-8BB691AF-8 (Mpro-P2487)


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 Edj-Med-8BB691AF-8 (Mpro-P2487) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:25.3
occ:1.00
 CL A:RW9408 0.0 25.3 1.0
C19 A:RW9408 1.7 24.4 1.0
C20 A:RW9408 2.7 24.3 1.0
C18 A:RW9408 2.7 23.6 1.0
CB A:ASP187 3.4 21.5 1.0
CA A:ASP187 3.5 22.3 1.0
ND1 A:HIS41 3.5 22.3 1.0
O A:HIS164 3.7 18.9 1.0
CE1 A:HIS41 3.9 22.6 1.0
CE A:MET49 3.9 36.8 1.0
C A:ASP187 4.0 23.8 1.0
C21 A:RW9408 4.0 24.7 1.0
C17 A:RW9408 4.0 23.6 1.0
CB A:MET165 4.1 19.8 1.0
CG A:HIS41 4.1 20.1 1.0
SD A:MET165 4.2 29.6 1.0
O A:HOH537 4.2 13.1 1.0
CB A:HIS164 4.2 16.7 1.0
C A:HIS164 4.2 17.5 1.0
O A:ASP187 4.3 23.9 1.0
C22 A:RW9408 4.5 24.6 1.0
CB A:HIS41 4.6 18.5 1.0
CG A:MET165 4.6 22.9 1.0
NE2 A:HIS41 4.6 22.1 1.0
N A:ARG188 4.6 25.0 1.0
CD2 A:HIS41 4.7 20.8 1.0
ND1 A:HIS164 4.7 17.6 1.0
CA A:HIS164 4.8 16.3 1.0
CG A:ASP187 4.8 22.6 1.0
N A:ASP187 4.8 22.9 1.0
N A:MET165 4.9 17.2 1.0

Chlorine binding site 3 out of 3 in 7gnc

Go back to Chlorine Binding Sites List in 7gnc
Chlorine binding site 3 out of 3 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 Edj-Med-8BB691AF-8 (Mpro-P2487)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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 Edj-Med-8BB691AF-8 (Mpro-P2487) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:22.1
occ:1.00
 CL B:RW9404 0.0 22.1 1.0
C19 B:RW9404 1.7 22.3 1.0
C20 B:RW9404 2.7 22.5 1.0
C18 B:RW9404 2.7 22.4 1.0
CB B:ASP187 3.4 19.5 1.0
ND1 B:HIS41 3.4 22.7 1.0
CA B:ASP187 3.5 20.2 1.0
O B:HIS164 3.7 17.0 1.0
CE1 B:HIS41 3.8 23.6 1.0
C21 B:RW9404 4.0 23.3 1.0
C17 B:RW9404 4.0 23.2 1.0
C B:ASP187 4.0 22.7 1.0
CB B:MET165 4.0 19.3 1.0
CB B:HIS164 4.1 13.7 1.0
SD B:MET165 4.1 35.8 1.0
C B:HIS164 4.2 16.1 1.0
CE B:MET49 4.2 37.4 1.0
O B:HOH582 4.2 15.1 1.0
CG B:HIS41 4.2 21.1 1.0
N B:ARG188 4.4 24.2 1.0
CG B:MET165 4.5 24.1 1.0
C22 B:RW9404 4.5 23.9 1.0
O B:ASP187 4.6 22.6 1.0
CA B:HIS164 4.7 14.0 1.0
NE2 B:HIS41 4.7 23.8 1.0
ND1 B:HIS164 4.7 15.3 1.0
CB B:HIS41 4.7 19.9 1.0
CG B:ASP187 4.8 21.3 1.0
N B:ASP187 4.8 18.9 1.0
N B:MET165 4.8 16.4 1.0
CZ B:PHE181 4.8 17.7 1.0
CG B:HIS164 4.9 13.8 1.0
O B:VAL186 4.9 19.1 1.0
CD2 B:HIS41 4.9 22.6 1.0
CA B:MET165 5.0 17.5 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 02:00:29 2025

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