Atomistry » Chlorine » PDB 7ghy-7gj3 » 7gi6
Atomistry »
  Chlorine »
    PDB 7ghy-7gj3 »
      7gi6 »

Chlorine in PDB 7gi6: 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 Ral-Tha-4AA06B95-1 (Mpro-P0056)

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 Ral-Tha-4AA06B95-1 (Mpro-P0056)

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 Ral-Tha-4AA06B95-1 (Mpro-P0056):
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 Ral-Tha-4AA06B95-1 (Mpro-P0056), PDB code: 7gi6 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) 71.85 / 1.69
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.42, 99.741, 103.584, 90, 90, 90
R / Rfree (%) 23.4 / 26.5

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 Ral-Tha-4AA06B95-1 (Mpro-P0056) (pdb code 7gi6). 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 Ral-Tha-4AA06B95-1 (Mpro-P0056), PDB code: 7gi6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gi6

Go back to Chlorine Binding Sites List in 7gi6
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 Ral-Tha-4AA06B95-1 (Mpro-P0056)


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 Ral-Tha-4AA06B95-1 (Mpro-P0056) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:35.2
occ:0.86
 CL A:QD4402 0.0 35.2 0.9
C16 A:QD4402 1.7 35.1 0.9
C15 A:QD4402 2.7 34.6 0.9
C17 A:QD4402 2.7 35.6 0.9
CB A:ASP187 3.4 28.1 1.0
CA A:ASP187 3.4 29.1 1.0
CD2 A:HIS41 3.5 31.1 1.0
CB A:MET165 3.7 29.0 1.0
SD A:MET165 3.7 44.6 1.0
O A:HIS164 3.7 26.5 1.0
C A:ASP187 4.0 31.6 1.0
C18 A:QD4402 4.0 36.0 0.9
C14 A:QD4402 4.0 34.9 0.9
NE2 A:HIS41 4.0 32.7 1.0
CE A:MET49 4.1 60.5 1.0
CG A:MET165 4.1 33.0 1.0
CB A:HIS164 4.1 23.3 1.0
C A:HIS164 4.2 25.4 1.0
CG A:HIS41 4.2 29.8 1.0
CE A:MET165 4.4 43.9 1.0
N A:ARG188 4.5 33.1 1.0
C19 A:QD4402 4.5 36.5 0.9
O A:HOH537 4.5 20.7 1.0
O A:ASP187 4.5 32.0 1.0
N A:ASP187 4.7 29.0 1.0
N A:MET165 4.7 25.4 1.0
CB A:HIS41 4.7 27.3 1.0
CA A:MET165 4.7 26.7 1.0
O A:VAL186 4.7 29.7 1.0
CZ A:PHE181 4.7 24.5 1.0
CA A:HIS164 4.7 23.7 1.0
CG A:ASP187 4.8 26.7 1.0
CE1 A:HIS41 4.9 32.8 1.0
CD2 A:HIS164 4.9 23.0 1.0
CG A:HIS164 4.9 23.4 1.0
ND1 A:HIS41 5.0 32.2 1.0

Chlorine binding site 2 out of 2 in 7gi6

Go back to Chlorine Binding Sites List in 7gi6
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 Ral-Tha-4AA06B95-1 (Mpro-P0056)


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 Ral-Tha-4AA06B95-1 (Mpro-P0056) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:31.0
occ:0.70
 CL B:QD4404 0.0 31.0 0.7
C16 B:QD4404 1.7 31.1 0.7
C15 B:QD4404 2.7 31.3 0.7
C17 B:QD4404 2.7 31.4 0.7
CB B:ASP187 3.4 27.6 1.0
CA B:ASP187 3.4 28.3 1.0
CD2 B:HIS41 3.6 32.1 1.0
CB B:MET165 3.7 27.8 1.0
O B:HIS164 3.8 27.1 1.0
C18 B:QD4404 4.0 32.1 0.7
C14 B:QD4404 4.0 31.2 0.7
C B:ASP187 4.0 31.1 1.0
SD B:MET165 4.1 45.0 1.0
NE2 B:HIS41 4.1 34.1 1.0
CB B:HIS164 4.2 22.7 1.0
C B:HIS164 4.2 25.1 1.0
CG B:MET165 4.2 33.0 1.0
CE B:MET49 4.3 54.9 1.0
N B:ARG188 4.3 33.3 1.0
CG B:HIS41 4.4 31.2 1.0
C19 B:QD4404 4.5 32.4 0.7
O B:VAL186 4.6 27.3 1.0
N B:ASP187 4.6 27.1 1.0
CE B:MET165 4.6 45.0 1.0
N B:MET165 4.7 24.7 1.0
O B:ASP187 4.7 30.6 1.0
O B:HOH547 4.7 19.9 1.0
CA B:MET165 4.7 25.6 1.0
CZ B:PHE181 4.7 23.7 1.0
CA B:HIS164 4.7 22.6 1.0
CD2 B:HIS164 4.8 24.7 1.0
CB B:HIS41 4.8 28.9 1.0
CG B:ASP187 4.9 29.3 1.0
CG B:HIS164 4.9 24.3 1.0
CE1 B:HIS41 5.0 34.2 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 01:31:35 2025

Last articles

Mg in 5IT9
Mg in 5IVG
Mg in 5IUL
Mg in 5IUM
Mg in 5IRP
Mg in 5IUK
Mg in 5IUJ
Mg in 5IUC
Mg in 5IU0
Mg in 5IT5
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy