Atomistry » Chlorine » PDB 7gmh-7gnk » 7gn7
Atomistry »
  Chlorine »
    PDB 7gmh-7gnk »
      7gn7 »

Chlorine in PDB 7gn7: 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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381)

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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381)

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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381):
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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381), PDB code: 7gn7 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) 72.32 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.954, 100.186, 104.515, 90, 90, 90
R / Rfree (%) 19.5 / 26.4

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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381) (pdb code 7gn7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381), PDB code: 7gn7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gn7

Go back to Chlorine Binding Sites List in 7gn7
Chlorine binding site 1 out of 2 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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381)


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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:32.2
occ:1.00
 N A:GLN107 3.1 22.9 1.0
NE2 A:GLN110 3.1 33.1 1.0
CB A:GLN110 3.7 27.3 1.0
CA A:ILE106 3.8 20.4 1.0
CG A:GLN110 3.9 29.7 1.0
C A:ILE106 3.9 21.9 1.0
CB A:GLN107 4.0 24.9 1.0
CA A:GLN107 4.0 23.9 1.0
CD A:GLN110 4.0 33.1 1.0
CB A:ILE106 4.0 19.2 1.0
O A:GLN107 4.2 24.4 1.0
CG A:GLN107 4.4 27.6 1.0
CG2 A:ILE106 4.5 18.9 1.0
C A:GLN107 4.6 24.6 1.0

Chlorine binding site 2 out of 2 in 7gn7

Go back to Chlorine Binding Sites List in 7gn7
Chlorine binding site 2 out of 2 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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381)


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 Alp-Pos-1CBC2FAE-2 (Mpro-P2381) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:39.6
occ:0.90
 CL A:RV0407 0.0 39.6 0.9
C7 A:RV0407 1.7 40.0 0.9
C6 A:RV0407 2.7 40.4 0.9
C8 A:RV0407 2.7 40.0 0.9
CA A:ASP187 3.3 32.4 1.0
CB A:ASP187 3.4 31.7 1.0
CD2 A:HIS41 3.4 30.4 1.0
CB A:MET165 3.5 23.9 1.0
O A:HIS164 3.5 21.6 1.0
CG A:MET165 3.7 27.2 1.0
C A:HIS164 3.8 21.1 1.0
CB A:HIS164 3.9 19.9 1.0
C5 A:RV0407 4.0 40.8 0.9
C9 A:RV0407 4.0 39.9 0.9
SD A:MET165 4.0 32.5 1.0
NE2 A:HIS41 4.0 31.4 1.0
C A:ASP187 4.1 33.5 1.0
N A:MET165 4.3 21.8 1.0
CZ A:PHE181 4.3 26.1 1.0
CA A:MET165 4.4 22.9 1.0
CA A:HIS164 4.4 20.1 1.0
C4 A:RV0407 4.5 40.9 0.9
N A:ASP187 4.5 32.6 1.0
CG A:HIS41 4.5 28.8 1.0
N A:ARG188 4.6 34.4 1.0
O A:VAL186 4.6 33.6 1.0
O A:ASP187 4.6 33.3 1.0
CD2 A:HIS164 4.7 20.2 1.0
CG A:HIS164 4.7 19.9 1.0
O A:HOH532 4.7 21.0 1.0
CE A:MET49 4.7 52.3 1.0
CG A:ASP187 4.9 31.0 1.0
CE2 A:PHE181 5.0 26.3 1.0
C A:VAL186 5.0 33.4 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 01:59:33 2025

Last articles

Mn in 7L3V
Mn in 7LAF
Mn in 7L3M
Mn in 7L6R
Mn in 7L36
Mn in 7KTM
Mn in 7L29
Mn in 7L28
Mn in 7KTL
Mn in 7L27
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy