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Chlorine in PDB 7gnf: 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 Mik-Ena-5D9157E9-5 (Mpro-P2606)

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 Mik-Ena-5D9157E9-5 (Mpro-P2606)

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 Mik-Ena-5D9157E9-5 (Mpro-P2606):
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 Mik-Ena-5D9157E9-5 (Mpro-P2606), PDB code: 7gnf 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) 57.14 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.138, 101.854, 104.914, 90, 90, 90
R / Rfree (%) 21.5 / 25.1

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 Mik-Ena-5D9157E9-5 (Mpro-P2606) (pdb code 7gnf). 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 Mik-Ena-5D9157E9-5 (Mpro-P2606), PDB code: 7gnf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gnf

Go back to Chlorine Binding Sites List in 7gnf
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 Mik-Ena-5D9157E9-5 (Mpro-P2606)


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 Mik-Ena-5D9157E9-5 (Mpro-P2606) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:23.9
occ:1.00
 NE2 A:GLN110 3.2 25.6 1.0
N A:GLN107 3.2 20.1 1.0
CA A:ILE106 3.7 18.6 1.0
CB A:GLN110 3.8 17.8 1.0
CG A:GLN110 3.8 21.0 1.0
CB A:ILE106 3.9 18.8 1.0
C A:ILE106 4.0 19.3 1.0
CD A:GLN110 4.0 24.7 1.0
CB A:GLN107 4.0 22.3 1.0
CG A:GLN107 4.1 26.0 1.0
CG2 A:ILE106 4.2 19.4 1.0
CA A:GLN107 4.2 20.9 1.0
O A:HOH534 4.4 30.9 1.0
O A:GLN107 4.5 21.9 1.0
O A:HOH752 4.8 23.1 1.0
C A:GLN107 4.8 21.8 1.0
O A:ARG105 4.9 19.2 1.0
O A:HOH536 5.0 35.9 1.0

Chlorine binding site 2 out of 3 in 7gnf

Go back to Chlorine Binding Sites List in 7gnf
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 Mik-Ena-5D9157E9-5 (Mpro-P2606)


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 Mik-Ena-5D9157E9-5 (Mpro-P2606) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:23.5
occ:0.90
 CL A:RWT408 0.0 23.5 0.9
C6 A:RWT408 1.7 23.4 0.9
C7 A:RWT408 2.7 23.1 0.9
C5 A:RWT408 2.7 23.8 0.9
CA A:ASP187 3.3 22.6 1.0
CB A:ASP187 3.4 22.4 1.0
O A:HIS164 3.6 19.0 1.0
CB A:MET165 3.6 20.2 1.0
CD2 A:HIS41 3.7 21.9 1.0
CB A:HIS164 3.9 15.9 1.0
C4 A:RWT408 4.0 23.9 0.9
C8 A:RWT408 4.0 22.9 0.9
C A:HIS164 4.0 18.0 1.0
C A:ASP187 4.1 23.8 1.0
SD A:MET165 4.1 33.8 1.0
CZ A:PHE181 4.2 18.7 1.0
NE2 A:HIS41 4.3 22.9 1.0
CG A:MET165 4.3 23.8 1.0
O A:VAL186 4.3 22.8 1.0
N A:ASP187 4.4 22.0 1.0
C3 A:RWT408 4.5 23.7 0.9
CA A:MET165 4.5 19.2 1.0
N A:MET165 4.5 17.6 1.0
CE A:MET49 4.5 28.0 1.0
O A:HOH584 4.5 15.8 1.0
CA A:HIS164 4.6 16.6 1.0
N A:ARG188 4.6 24.4 1.0
CD2 A:HIS164 4.7 15.6 1.0
CG A:HIS41 4.7 20.2 1.0
CG A:HIS164 4.7 15.9 1.0
O A:ASP187 4.8 24.1 1.0
C A:VAL186 4.8 22.3 1.0
CG A:ASP187 4.9 22.5 1.0
CE1 A:PHE181 4.9 19.1 1.0
CE2 A:PHE181 5.0 18.7 1.0
CE A:MET165 5.0 27.2 1.0

Chlorine binding site 3 out of 3 in 7gnf

Go back to Chlorine Binding Sites List in 7gnf
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 Mik-Ena-5D9157E9-5 (Mpro-P2606)


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 Mik-Ena-5D9157E9-5 (Mpro-P2606) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:33.8
occ:1.00
 CL B:RWT405 0.0 33.8 1.0
C6 B:RWT405 1.7 34.1 1.0
C7 B:RWT405 2.7 34.3 1.0
C5 B:RWT405 2.7 34.4 1.0
CA B:ASP187 3.4 24.0 1.0
CB B:ASP187 3.4 23.6 1.0
O B:HIS164 3.7 20.5 1.0
CD2 B:HIS41 3.7 29.5 1.0
CB B:MET165 3.8 21.5 1.0
CB B:HIS164 4.0 17.3 1.0
C4 B:RWT405 4.0 34.8 1.0
C8 B:RWT405 4.0 34.4 1.0
C B:ASP187 4.1 27.5 1.0
C B:HIS164 4.1 19.2 1.0
SD B:MET165 4.2 39.3 1.0
NE2 B:HIS41 4.2 30.7 1.0
O B:VAL186 4.3 21.6 1.0
CZ B:PHE181 4.3 18.8 1.0
CG B:MET165 4.4 27.5 1.0
N B:ARG188 4.4 29.2 1.0
C3 B:RWT405 4.5 35.4 1.0
N B:ASP187 4.6 22.2 1.0
CE B:MET49 4.6 59.2 1.0
CA B:MET165 4.6 20.3 1.0
N B:MET165 4.6 19.3 1.0
CG B:HIS41 4.7 29.2 1.0
CA B:HIS164 4.7 17.5 1.0
CD2 B:HIS164 4.7 17.3 1.0
CG B:HIS164 4.7 17.2 1.0
O B:ASP187 4.8 28.3 1.0
O B:HOH546 4.8 17.4 1.0
C B:VAL186 4.8 21.5 1.0
CG B:ASP187 4.9 25.3 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 02:00:41 2025

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