Atomistry » Chlorine » PDB 7gmh-7gnk » 7gmz
Atomistry »
  Chlorine »
    PDB 7gmh-7gnk »
      7gmz »

Chlorine in PDB 7gmz: 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-C3EA9889-6 (Mpro-P2243)

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-C3EA9889-6 (Mpro-P2243)

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-C3EA9889-6 (Mpro-P2243):
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-C3EA9889-6 (Mpro-P2243), PDB code: 7gmz 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) 72.58 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.967, 100.958, 104.402, 90, 90, 90
R / Rfree (%) 22 / 24.8

Other elements in 7gmz:

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-C3EA9889-6 (Mpro-P2243) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

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-C3EA9889-6 (Mpro-P2243) (pdb code 7gmz). 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-C3EA9889-6 (Mpro-P2243), PDB code: 7gmz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gmz

Go back to Chlorine Binding Sites List in 7gmz
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-C3EA9889-6 (Mpro-P2243)


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-C3EA9889-6 (Mpro-P2243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:25.8
occ:1.00
 O A:HOH714 3.2 49.8 1.0
NE2 A:GLN110 3.3 29.2 1.0
N A:GLN107 3.3 21.8 1.0
CG A:GLN110 3.7 24.2 1.0
CA A:ILE106 3.7 20.8 1.0
CB A:GLN110 3.8 21.5 1.0
CB A:ILE106 3.9 20.4 1.0
CD A:GLN110 4.0 28.4 1.0
C A:ILE106 4.0 21.4 1.0
CB A:GLN107 4.1 24.9 1.0
CG A:GLN107 4.2 29.4 1.0
CG2 A:ILE106 4.2 19.9 1.0
CA A:GLN107 4.2 22.8 1.0
O A:GLN107 4.5 22.6 1.0
O A:ARG105 4.8 24.0 1.0
C A:GLN107 4.9 23.1 1.0
O A:HOH564 4.9 42.7 1.0

Chlorine binding site 2 out of 3 in 7gmz

Go back to Chlorine Binding Sites List in 7gmz
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-C3EA9889-6 (Mpro-P2243)


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-C3EA9889-6 (Mpro-P2243) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:43.3
occ:0.75
 CL A:RR0407 0.0 43.3 0.8
C12 A:RR0407 1.7 42.8 0.8
C13 A:RR0407 2.7 42.7 0.8
C11 A:RR0407 2.7 42.2 0.8
SD A:MET165 3.4 41.6 1.0
CB A:MET165 3.4 28.0 1.0
CD2 A:HIS41 3.5 27.2 1.0
O A:HIS164 3.6 24.4 1.0
CA A:ASP187 3.7 28.5 1.0
CB A:ASP187 3.8 28.2 1.0
CG A:MET165 3.9 31.1 1.0
NE2 A:HIS41 4.0 28.4 1.0
C14 A:RR0407 4.0 42.4 0.8
C10 A:RR0407 4.0 41.8 0.8
C A:HIS164 4.0 23.6 1.0
C A:ASP187 4.2 30.3 1.0
CB A:HIS164 4.3 19.7 1.0
CG A:HIS41 4.3 25.7 1.0
CA A:MET165 4.4 26.6 1.0
N A:MET165 4.5 24.4 1.0
C15 A:RR0407 4.5 42.0 0.8
N A:ARG188 4.6 31.9 1.0
CE A:MET49 4.6 53.8 1.0
CA A:HIS164 4.8 20.9 1.0
O A:VAL186 4.8 29.5 1.0
CE1 A:HIS41 4.8 28.1 1.0
O A:ASP187 4.9 29.6 1.0
CB A:HIS41 4.9 23.2 1.0
N A:ASP187 4.9 28.7 1.0

Chlorine binding site 3 out of 3 in 7gmz

Go back to Chlorine Binding Sites List in 7gmz
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-C3EA9889-6 (Mpro-P2243)


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-C3EA9889-6 (Mpro-P2243) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.2
occ:0.70
 CL B:RR0404 0.0 32.2 0.7
C12 B:RR0404 1.7 32.0 0.7
C11 B:RR0404 2.7 32.2 0.7
C13 B:RR0404 2.7 32.0 0.7
O B:HIS164 3.4 24.7 1.0
CD2 B:HIS41 3.5 37.0 1.0
CB B:MET165 3.6 28.1 1.0
CA B:ASP187 3.6 31.6 1.0
CB B:ASP187 3.6 31.8 1.0
SD B:MET165 3.7 45.4 1.0
NE2 B:HIS41 3.9 38.4 1.0
C B:HIS164 3.9 23.7 1.0
C B:ASP187 3.9 35.8 1.0
C10 B:RR0404 4.0 32.3 0.7
C14 B:RR0404 4.0 32.2 0.7
CG B:MET165 4.0 33.5 1.0
CB B:HIS164 4.0 21.6 1.0
N B:ARG188 4.1 38.5 1.0
CG B:HIS41 4.2 36.2 1.0
N B:MET165 4.5 24.7 1.0
C15 B:RR0404 4.5 32.4 0.7
CA B:MET165 4.5 26.2 1.0
CA B:HIS164 4.6 21.7 1.0
O B:ASP187 4.6 36.1 1.0
O B:HOH551 4.7 21.7 1.0
CE1 B:HIS41 4.8 38.7 1.0
CD2 B:HIS164 4.8 22.5 1.0
CB B:HIS41 4.8 33.6 1.0
O B:VAL186 4.8 29.0 1.0
CG B:HIS164 4.8 22.1 1.0
CZ B:PHE181 4.9 23.8 1.0
N B:ASP187 4.9 29.1 1.0
ND1 B:HIS41 5.0 38.5 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 01:58:35 2025

Last articles

Mg in 8ZWQ
Mg in 8ZUT
Mg in 8ZVC
Mg in 8ZUS
Mg in 8ZTZ
Mg in 8ZUQ
Mg in 8ZK2
Mg in 8ZUP
Mg in 8ZTF
Mg in 8ZTA
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy