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Chlorine in PDB 7gnl: 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 Nir-Wei-DCC3321B-1 (Mpro-P2757)

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 Nir-Wei-DCC3321B-1 (Mpro-P2757)

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 Nir-Wei-DCC3321B-1 (Mpro-P2757):
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 Nir-Wei-DCC3321B-1 (Mpro-P2757), PDB code: 7gnl 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) 72.05 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.909, 99.702, 104.233, 90, 90, 90
R / Rfree (%) 21.8 / 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 Nir-Wei-DCC3321B-1 (Mpro-P2757) (pdb code 7gnl). 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 Nir-Wei-DCC3321B-1 (Mpro-P2757), PDB code: 7gnl:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gnl

Go back to Chlorine Binding Sites List in 7gnl
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 Nir-Wei-DCC3321B-1 (Mpro-P2757)


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 Nir-Wei-DCC3321B-1 (Mpro-P2757) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:24.6
occ:1.00
 NE2 A:GLN110 3.2 25.3 1.0
N A:GLN107 3.3 23.6 1.0
CA A:ILE106 3.7 23.6 1.0
CG A:GLN110 3.8 21.2 1.0
CB A:GLN110 3.8 21.1 1.0
CB A:ILE106 3.8 23.5 1.0
C A:ILE106 4.0 23.8 1.0
CD A:GLN110 4.0 25.6 1.0
CB A:GLN107 4.0 26.4 1.0
CG2 A:ILE106 4.2 23.3 1.0
CA A:GLN107 4.2 24.2 1.0
CG A:GLN107 4.3 28.2 1.0
O A:GLN107 4.5 23.7 1.0
O A:HOH527 4.6 37.4 1.0
O A:ARG105 4.8 26.4 1.0
O A:HOH709 4.8 35.9 1.0
C A:GLN107 4.8 24.6 1.0
N A:ILE106 5.0 23.3 1.0

Chlorine binding site 2 out of 3 in 7gnl

Go back to Chlorine Binding Sites List in 7gnl
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 Nir-Wei-DCC3321B-1 (Mpro-P2757)


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 Nir-Wei-DCC3321B-1 (Mpro-P2757) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:37.1
occ:1.00
 CL A:S1U407 0.0 37.1 1.0
C32 A:S1U407 1.7 37.1 1.0
C31 A:S1U407 2.7 36.7 1.0
C29 A:S1U407 2.7 37.4 1.0
CA A:ASP187 3.5 29.9 1.0
CB A:ASP187 3.5 28.7 1.0
SD A:MET165 3.5 31.4 0.5
ND1 A:HIS41 3.6 31.8 1.0
CB A:MET165 3.8 28.6 0.5
CB A:MET165 3.8 26.8 0.5
CE A:MET165 3.8 27.9 0.5
O A:HIS164 3.9 25.6 1.0
CE A:MET49 3.9 45.1 1.0
C A:ASP187 4.0 31.7 1.0
C28 A:S1U407 4.0 37.7 1.0
C30 A:S1U407 4.0 36.6 1.0
CE1 A:HIS41 4.0 31.4 1.0
SD A:MET165 4.1 41.5 0.5
CG A:MET165 4.2 32.4 0.5
CG A:MET165 4.2 28.8 0.5
C A:HIS164 4.3 24.8 1.0
CG A:HIS41 4.4 29.1 1.0
N A:ARG188 4.4 33.1 1.0
CB A:HIS164 4.4 22.9 1.0
C27 A:S1U407 4.5 37.9 1.0
O A:ASP187 4.5 32.0 1.0
O A:HOH531 4.6 25.0 1.0
N A:ASP187 4.7 30.2 1.0
O A:VAL186 4.8 30.9 1.0
CB A:HIS41 4.8 26.7 1.0
CA A:MET165 4.8 26.1 0.5
CA A:MET165 4.8 26.9 0.5
N A:MET165 4.8 25.4 0.5
N A:MET165 4.8 25.0 0.5
NE2 A:HIS41 4.9 30.9 1.0
CA A:HIS164 5.0 22.7 1.0
CG A:ASP187 5.0 27.2 1.0

Chlorine binding site 3 out of 3 in 7gnl

Go back to Chlorine Binding Sites List in 7gnl
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 Nir-Wei-DCC3321B-1 (Mpro-P2757)


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 Nir-Wei-DCC3321B-1 (Mpro-P2757) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:44.5
occ:1.00
 CL B:S1U404 0.0 44.5 1.0
C32 B:S1U404 1.7 43.7 1.0
C29 B:S1U404 2.7 43.8 1.0
C31 B:S1U404 2.7 43.2 1.0
CA B:ASP187 3.4 32.4 1.0
CB B:ASP187 3.4 32.0 1.0
ND1 B:HIS41 3.6 41.2 1.0
C B:ASP187 3.8 36.4 1.0
CB B:MET165 3.8 29.9 1.0
O B:HIS164 3.8 27.6 1.0
C28 B:S1U404 4.0 43.9 1.0
C30 B:S1U404 4.0 43.0 1.0
CE1 B:HIS41 4.0 42.6 1.0
N B:ARG188 4.1 39.0 1.0
SD B:MET165 4.1 49.4 1.0
CB B:HIS164 4.2 25.0 1.0
C B:HIS164 4.3 26.7 1.0
CE B:MET49 4.3 92.1 1.0
CG B:MET165 4.3 35.4 1.0
O B:ASP187 4.4 36.9 1.0
CG B:HIS41 4.4 38.9 1.0
C27 B:S1U404 4.5 43.8 1.0
CE B:MET165 4.5 46.8 1.0
O B:VAL186 4.6 28.6 1.0
N B:ASP187 4.6 29.9 1.0
O B:HOH539 4.6 25.4 1.0
N B:MET165 4.8 27.2 1.0
CA B:MET165 4.8 27.6 1.0
CZ B:PHE181 4.8 26.7 1.0
CB B:HIS41 4.9 35.8 1.0
CA B:HIS164 4.9 24.8 1.0
ND1 B:HIS164 4.9 25.4 1.0
CG B:ASP187 4.9 32.8 1.0
NE2 B:HIS41 4.9 42.9 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 02:02:04 2025

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