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Chlorine in PDB 7gnb: 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 Edg-Med-EE636701-1 (Mpro-P2468)

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 Edg-Med-EE636701-1 (Mpro-P2468)

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 Edg-Med-EE636701-1 (Mpro-P2468):
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 Edg-Med-EE636701-1 (Mpro-P2468), PDB code: 7gnb 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) 32.88 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.021, 101.103, 104.322, 90, 90, 90
R / Rfree (%) 21 / 23.9

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 Edg-Med-EE636701-1 (Mpro-P2468) (pdb code 7gnb). 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 Edg-Med-EE636701-1 (Mpro-P2468), PDB code: 7gnb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gnb

Go back to Chlorine Binding Sites List in 7gnb
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 Edg-Med-EE636701-1 (Mpro-P2468)


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 Edg-Med-EE636701-1 (Mpro-P2468) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:28.4
occ:1.00
NE2 A:GLN110 3.1 32.3 1.0
O A:HOH721 3.2 43.8 1.0
N A:GLN107 3.3 22.5 1.0
CA A:ILE106 3.7 21.9 1.0
CG A:GLN110 3.7 26.5 1.0
CB A:GLN110 3.8 22.9 1.0
CD A:GLN110 3.9 31.4 1.0
CB A:ILE106 3.9 21.1 1.0
C A:ILE106 4.0 22.5 1.0
CB A:GLN107 4.1 26.6 1.0
CG A:GLN107 4.2 31.4 1.0
CG2 A:ILE106 4.2 20.7 1.0
CA A:GLN107 4.3 23.9 1.0
O A:GLN107 4.6 24.2 1.0
O A:ARG105 4.7 23.3 1.0
O A:HOH599 4.9 40.1 1.0
N A:ILE106 4.9 22.2 1.0
C A:GLN107 4.9 24.4 1.0

Chlorine binding site 2 out of 3 in 7gnb

Go back to Chlorine Binding Sites List in 7gnb
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 Edg-Med-EE636701-1 (Mpro-P2468)


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 Edg-Med-EE636701-1 (Mpro-P2468) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:30.5
occ:1.00
CL A:RW0406 0.0 30.5 1.0
C19 A:RW0406 1.7 30.6 1.0
C20 A:RW0406 2.7 30.4 1.0
C18 A:RW0406 2.7 30.7 1.0
CB A:ASP187 3.4 28.6 1.0
CD2 A:HIS41 3.5 30.0 1.0
CA A:ASP187 3.5 29.4 1.0
O A:HIS164 3.6 22.8 1.0
NE2 A:HIS41 3.9 31.5 1.0
C A:ASP187 4.0 31.6 1.0
C21 A:RW0406 4.0 31.2 1.0
C17 A:RW0406 4.0 31.4 1.0
CG A:HIS41 4.0 28.8 1.0
CB A:MET165 4.1 25.0 1.0
CE A:MET49 4.1 39.2 1.0
C A:HIS164 4.2 22.0 1.0
CB A:HIS164 4.3 20.1 1.0
O A:ASP187 4.3 31.0 1.0
O A:HOH537 4.4 20.6 1.0
SD A:MET165 4.4 38.5 1.0
C22 A:RW0406 4.5 31.8 1.0
CB A:HIS41 4.5 26.2 1.0
CE1 A:HIS41 4.6 30.8 1.0
N A:ARG188 4.6 33.7 1.0
CG A:MET165 4.6 28.7 1.0
ND1 A:HIS41 4.7 30.7 1.0
CD2 A:HIS164 4.8 19.0 1.0
CA A:HIS164 4.8 20.4 1.0
N A:ASP187 4.8 29.6 1.0
CG A:ASP187 4.8 28.1 1.0
N A:MET165 4.9 22.0 1.0
CG A:HIS164 5.0 19.7 1.0
CA A:MET165 5.0 23.4 1.0
O A:VAL186 5.0 30.6 1.0

Chlorine binding site 3 out of 3 in 7gnb

Go back to Chlorine Binding Sites List in 7gnb
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 Edg-Med-EE636701-1 (Mpro-P2468)


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 Edg-Med-EE636701-1 (Mpro-P2468) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:29.7
occ:1.00
CL B:RW0402 0.0 29.7 1.0
C19 B:RW0402 1.7 29.8 1.0
C20 B:RW0402 2.7 30.4 1.0
C18 B:RW0402 2.7 30.2 1.0
CD2 B:HIS41 3.3 28.7 1.0
CB B:ASP187 3.4 25.8 1.0
O B:HIS164 3.6 21.6 1.0
CA B:ASP187 3.6 25.4 1.0
NE2 B:HIS41 3.7 30.5 1.0
CG B:HIS41 4.0 27.9 1.0
C21 B:RW0402 4.0 31.2 1.0
C17 B:RW0402 4.0 31.0 1.0
C B:ASP187 4.0 28.6 1.0
CE B:MET49 4.1 48.5 1.0
CB B:MET165 4.1 24.8 1.0
CB B:HIS164 4.2 18.7 1.0
C B:HIS164 4.2 20.7 1.0
O B:HOH551 4.2 17.9 1.0
N B:ARG188 4.4 31.1 1.0
CE1 B:HIS41 4.5 30.7 1.0
C22 B:RW0402 4.5 31.7 1.0
O B:ASP187 4.5 28.6 1.0
SD B:MET165 4.5 38.5 1.0
CB B:HIS41 4.5 26.2 1.0
CD2 B:HIS164 4.6 19.7 1.0
ND1 B:HIS41 4.6 30.3 1.0
CG B:MET165 4.7 29.5 1.0
CA B:HIS164 4.7 19.1 1.0
CG B:HIS164 4.8 19.6 1.0
CG B:ASP187 4.8 28.3 1.0
N B:MET165 4.9 21.0 1.0
N B:ASP187 4.9 23.7 1.0
CZ B:PHE181 5.0 23.4 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 02:00:00 2025

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