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Chlorine in PDB 7glk: 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-76744C27-4 (Mpro-P1986)

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-76744C27-4 (Mpro-P1986)

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-76744C27-4 (Mpro-P1986):
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-76744C27-4 (Mpro-P1986), PDB code: 7glk 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) 33.97 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.935, 100.651, 104.585, 90, 90, 90
R / Rfree (%) 21.9 / 24

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-76744C27-4 (Mpro-P1986) (pdb code 7glk). 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-76744C27-4 (Mpro-P1986), PDB code: 7glk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7glk

Go back to Chlorine Binding Sites List in 7glk
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-76744C27-4 (Mpro-P1986)


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-76744C27-4 (Mpro-P1986) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:23.2
occ:1.00
 NE2 A:GLN110 3.2 26.8 1.0
N A:GLN107 3.3 21.9 1.0
CA A:ILE106 3.7 20.7 1.0
CG A:GLN110 3.8 23.7 1.0
CB A:ILE106 3.8 20.2 1.0
CB A:GLN110 3.8 21.6 1.0
CD A:GLN110 4.0 26.6 1.0
C A:ILE106 4.0 21.5 1.0
CB A:GLN107 4.0 24.7 1.0
CG A:GLN107 4.1 29.3 1.0
CG2 A:ILE106 4.1 19.7 1.0
CA A:GLN107 4.3 22.6 1.0
O A:GLN107 4.6 23.4 1.0
O A:ARG105 4.8 23.2 1.0
O A:HOH687 4.9 30.9 1.0
C A:GLN107 4.9 23.2 1.0
N A:ILE106 5.0 20.6 1.0
O A:HOH509 5.0 42.8 1.0

Chlorine binding site 2 out of 3 in 7glk

Go back to Chlorine Binding Sites List in 7glk
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-76744C27-4 (Mpro-P1986)


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-76744C27-4 (Mpro-P1986) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:34.3
occ:0.80
 CL A:R9Z406 0.0 34.3 0.8
C17 A:R9Z406 1.7 35.1 0.8
C18 A:R9Z406 2.7 35.9 0.8
C16 A:R9Z406 2.7 35.3 0.8
CD2 A:HIS41 3.5 30.4 1.0
CB A:ASP187 3.5 28.5 1.0
CA A:ASP187 3.5 29.3 1.0
O A:HIS164 3.8 25.1 1.0
CB A:MET165 3.8 27.8 1.0
CE A:MET49 3.8 46.4 1.0
SD A:MET165 3.9 39.6 1.0
C19 A:R9Z406 4.0 36.5 0.8
C15 A:R9Z406 4.0 35.7 0.8
C A:ASP187 4.1 30.8 1.0
NE2 A:HIS41 4.1 31.7 1.0
CG A:HIS41 4.2 28.8 1.0
C A:HIS164 4.3 23.8 1.0
CG A:MET165 4.3 31.7 1.0
CB A:HIS164 4.4 20.7 1.0
N A:ARG188 4.4 32.0 1.0
C20 A:R9Z406 4.5 36.8 0.8
O A:HOH520 4.6 21.1 1.0
CB A:HIS41 4.6 25.8 1.0
O A:ASP187 4.6 30.8 1.0
N A:ASP187 4.8 29.3 1.0
CA A:MET165 4.8 25.7 1.0
N A:MET165 4.8 24.1 1.0
O A:VAL186 4.9 30.4 1.0
CE1 A:HIS41 4.9 31.7 1.0
CA A:HIS164 4.9 21.4 1.0
CG A:ASP187 5.0 28.2 1.0
ND1 A:HIS41 5.0 30.9 1.0

Chlorine binding site 3 out of 3 in 7glk

Go back to Chlorine Binding Sites List in 7glk
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-76744C27-4 (Mpro-P1986)


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-76744C27-4 (Mpro-P1986) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:40.1
occ:0.80
 CL B:R9Z403 0.0 40.1 0.8
C17 B:R9Z403 1.7 40.9 0.8
C18 B:R9Z403 2.7 41.5 0.8
C16 B:R9Z403 2.7 41.2 0.8
CD2 B:HIS41 3.3 34.0 1.0
CB B:ASP187 3.5 31.4 1.0
CA B:ASP187 3.5 31.0 1.0
O B:HIS164 3.6 24.3 1.0
C B:ASP187 3.8 34.5 1.0
CB B:MET165 3.9 27.0 1.0
NE2 B:HIS41 3.9 35.6 1.0
SD B:MET165 3.9 45.4 1.0
C19 B:R9Z403 4.0 42.1 0.8
C15 B:R9Z403 4.0 41.6 0.8
CG B:HIS41 4.1 32.9 1.0
C B:HIS164 4.2 23.7 1.0
O B:ASP187 4.2 34.8 1.0
N B:ARG188 4.3 37.1 1.0
CB B:HIS164 4.3 21.6 1.0
CG B:MET165 4.3 32.0 1.0
O B:HOH629 4.4 70.7 1.0
C20 B:R9Z403 4.5 42.6 0.8
CB B:HIS41 4.5 31.2 1.0
O B:HOH545 4.6 22.3 1.0
CE1 B:HIS41 4.8 35.8 1.0
N B:ASP187 4.8 28.4 1.0
N B:MET165 4.8 24.2 1.0
CA B:HIS164 4.8 21.7 1.0
O B:VAL186 4.8 27.8 1.0
CA B:MET165 4.8 25.1 1.0
ND1 B:HIS41 4.9 35.3 1.0
CD2 B:HIS164 4.9 23.4 1.0
CG B:ASP187 4.9 32.5 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 01:50:19 2025

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