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Chlorine in PDB 7gjz: 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 Lon-Wei-9739A092-6 (Mpro-P0764)

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 Lon-Wei-9739A092-6 (Mpro-P0764)

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 Lon-Wei-9739A092-6 (Mpro-P0764):
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 Lon-Wei-9739A092-6 (Mpro-P0764), PDB code: 7gjz 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) 71.17 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.28, 98.53, 102.91, 90, 90, 90
R / Rfree (%) 22.1 / 25.9

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 Lon-Wei-9739A092-6 (Mpro-P0764) (pdb code 7gjz). 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 Lon-Wei-9739A092-6 (Mpro-P0764), PDB code: 7gjz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gjz

Go back to Chlorine Binding Sites List in 7gjz
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 Lon-Wei-9739A092-6 (Mpro-P0764)


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 Lon-Wei-9739A092-6 (Mpro-P0764) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:27.6
occ:1.00
 N A:GLN107 3.2 25.5 1.0
NE2 A:GLN110 3.2 25.7 1.0
CA A:ILE106 3.7 25.2 1.0
CB A:GLN110 3.8 23.4 1.0
CG A:GLN110 3.8 23.3 1.0
CB A:ILE106 3.9 25.6 1.0
C A:ILE106 3.9 25.6 1.0
CB A:GLN107 4.0 27.5 1.0
CD A:GLN110 4.0 26.4 1.0
CA A:GLN107 4.1 26.0 1.0
CG2 A:ILE106 4.2 25.3 1.0
CG A:GLN107 4.3 31.3 1.0
O A:GLN107 4.4 25.2 1.0
O A:HOH512 4.6 37.8 1.0
O A:HOH720 4.7 31.9 1.0
O A:HOH649 4.8 54.4 1.0
C A:GLN107 4.8 26.2 1.0
O A:ARG105 4.8 27.9 1.0
N A:ILE106 5.0 24.9 1.0

Chlorine binding site 2 out of 3 in 7gjz

Go back to Chlorine Binding Sites List in 7gjz
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 Lon-Wei-9739A092-6 (Mpro-P0764)


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 Lon-Wei-9739A092-6 (Mpro-P0764) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:39.1
occ:0.80
 CL A:QRF407 0.0 39.1 0.8
C A:QRF407 1.7 38.0 0.8
C1 A:QRF407 2.7 36.9 0.8
C16 A:QRF407 2.7 37.9 0.8
CA A:ASP187 3.4 28.7 1.0
CB A:ASP187 3.4 28.7 1.0
CD2 A:HIS41 3.4 33.4 1.0
C A:ASP187 3.6 30.4 1.0
C1 A:DMS409 3.8 50.1 1.0
CG A:HIS41 3.9 32.3 1.0
O A:ASP187 4.0 30.4 1.0
C2 A:DMS409 4.0 50.3 1.0
C2 A:QRF407 4.0 35.7 0.8
C15 A:QRF407 4.0 38.2 0.8
N A:ARG188 4.0 30.9 1.0
SD A:MET165 4.1 46.2 1.0
NE2 A:HIS41 4.1 34.7 1.0
CB A:HIS41 4.2 30.3 1.0
O A:HIS164 4.3 26.1 1.0
CB A:MET165 4.3 28.0 1.0
C14 A:QRF407 4.5 36.8 0.8
O A:HOH540 4.7 24.0 1.0
ND1 A:HIS41 4.7 33.5 1.0
N A:ASP187 4.7 28.7 1.0
CG A:ASP187 4.8 29.1 1.0
S A:DMS409 4.8 50.2 1.0
CE1 A:HIS41 4.8 34.1 1.0
C A:HIS164 4.9 25.9 1.0
O A:VAL186 4.9 29.1 1.0
CG A:MET165 4.9 33.1 1.0
O A:ARG188 4.9 31.3 1.0
CA A:ARG188 4.9 31.4 1.0
OH A:TYR54 4.9 34.4 1.0
C A:ARG188 4.9 32.1 1.0
CB A:HIS164 5.0 24.9 1.0

Chlorine binding site 3 out of 3 in 7gjz

Go back to Chlorine Binding Sites List in 7gjz
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 Lon-Wei-9739A092-6 (Mpro-P0764)


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 Lon-Wei-9739A092-6 (Mpro-P0764) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:43.9
occ:0.80
 CL B:QRF403 0.0 43.9 0.8
C B:QRF403 1.7 42.6 0.8
C16 B:QRF403 2.7 42.5 0.8
C1 B:QRF403 2.7 41.3 0.8
CD2 B:HIS41 3.4 41.7 1.0
CA B:ASP187 3.4 34.1 1.0
CB B:ASP187 3.4 32.9 1.0
C B:ASP187 3.5 37.7 1.0
CG B:HIS41 3.8 40.1 1.0
O B:ASP187 3.9 39.1 1.0
N B:ARG188 4.0 39.5 1.0
C15 B:QRF403 4.0 42.6 0.8
C2 B:QRF403 4.0 40.4 0.8
CB B:HIS41 4.1 35.8 1.0
NE2 B:HIS41 4.1 43.5 1.0
SD B:MET165 4.2 46.0 1.0
O B:HIS164 4.3 28.9 1.0
CB B:MET165 4.4 29.4 1.0
C14 B:QRF403 4.5 41.4 0.8
O B:HOH538 4.5 28.2 1.0
ND1 B:HIS41 4.7 42.7 1.0
CG B:ASP187 4.7 31.9 1.0
CE1 B:HIS41 4.8 43.6 1.0
N B:ASP187 4.8 32.6 1.0
CA B:ARG188 4.8 42.3 1.0
C B:ARG188 4.8 44.0 1.0
CG B:MET165 4.9 34.0 1.0
O B:ARG188 4.9 43.1 1.0
OH B:TYR54 4.9 46.6 1.0
C B:HIS164 4.9 27.7 1.0
CB B:HIS164 4.9 25.2 1.0
O B:VAL186 4.9 32.4 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 01:41:20 2025

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