Atomistry » Chlorine » PDB 7ghx-7gj2 » 7gii
Atomistry »
  Chlorine »
    PDB 7ghx-7gj2 »
      7gii »

Chlorine in PDB 7gii: 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-8416115C-13 (Mpro-P0091)

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-8416115C-13 (Mpro-P0091)

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-8416115C-13 (Mpro-P0091):
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-8416115C-13 (Mpro-P0091), PDB code: 7gii 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) 40.82 / 2.12
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.19, 98.34, 102.78, 90, 90, 90
R / Rfree (%) 22.7 / 28.2

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-8416115C-13 (Mpro-P0091) (pdb code 7gii). 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 Ral-Tha-8416115C-13 (Mpro-P0091), PDB code: 7gii:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gii

Go back to Chlorine Binding Sites List in 7gii
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 Ral-Tha-8416115C-13 (Mpro-P0091)


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-8416115C-13 (Mpro-P0091) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:61.3
occ:0.86
 CL A:QGC404 0.0 61.3 0.9
C A:QGC404 1.7 61.1 0.9
C21 A:QGC404 2.7 60.9 0.9
C1 A:QGC404 2.7 61.1 0.9
CD2 A:HIS41 3.4 40.0 1.0
CA A:ASP187 3.5 44.4 1.0
CB A:ASP187 3.5 44.5 1.0
C A:ASP187 3.8 46.4 1.0
SD A:MET165 3.8 56.8 1.0
CB A:MET165 3.8 41.4 1.0
CE A:MET49 3.9 81.5 1.0
CG A:HIS41 4.0 39.5 1.0
O A:HIS164 4.0 37.4 1.0
C2 A:QGC404 4.0 61.1 0.9
C20 A:QGC404 4.0 60.6 0.9
NE2 A:HIS41 4.0 41.0 1.0
O A:ASP187 4.1 47.1 1.0
N A:ARG188 4.3 47.2 1.0
CG A:MET165 4.3 46.0 1.0
CB A:HIS41 4.3 39.5 1.0
C3 A:QGC404 4.5 61.3 0.9
C A:HIS164 4.5 37.2 1.0
O A:HOH560 4.7 30.1 1.0
CB A:HIS164 4.7 33.6 1.0
ND1 A:HIS41 4.8 41.1 1.0
CE1 A:HIS41 4.8 41.2 1.0
N A:ASP187 4.9 43.6 1.0
CA A:MET165 4.9 40.0 1.0
O A:VAL186 4.9 42.9 1.0
CG A:ASP187 4.9 46.0 1.0
N A:MET165 5.0 38.3 1.0

Chlorine binding site 2 out of 3 in 7gii

Go back to Chlorine Binding Sites List in 7gii
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 Ral-Tha-8416115C-13 (Mpro-P0091)


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-8416115C-13 (Mpro-P0091) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:73.5
occ:0.91
 CL B:QGC403 0.0 73.5 0.9
C B:QGC403 1.7 73.8 0.9
C21 B:QGC403 2.7 73.7 0.9
C1 B:QGC403 2.7 74.0 0.9
CA B:ASP187 3.5 48.2 1.0
CD2 B:HIS41 3.5 48.9 1.0
CB B:ASP187 3.6 46.9 1.0
C B:ASP187 3.7 51.6 1.0
SD B:MET165 3.7 57.9 1.0
CE B:MET49 3.7 100.4 1.0
CB B:MET165 3.8 40.6 1.0
N B:ARG188 4.0 54.2 1.0
C2 B:QGC403 4.0 74.3 0.9
C20 B:QGC403 4.0 73.7 0.9
O B:HIS164 4.0 40.7 1.0
CG B:HIS41 4.1 48.0 1.0
O B:ASP187 4.2 51.8 1.0
NE2 B:HIS41 4.2 50.2 1.0
CG B:MET165 4.3 44.8 1.0
C3 B:QGC403 4.5 74.3 0.9
CB B:HIS41 4.5 46.1 1.0
C B:HIS164 4.6 39.7 1.0
O B:VAL186 4.8 47.5 1.0
CB B:HIS164 4.8 38.3 1.0
N B:ASP187 4.8 47.3 1.0
CA B:ARG188 4.8 57.5 1.0
O B:HOH520 4.8 34.8 1.0
CA B:MET165 4.9 39.2 1.0
CE1 B:HIS41 4.9 50.2 1.0
ND1 B:HIS41 4.9 49.7 1.0

Chlorine binding site 3 out of 3 in 7gii

Go back to Chlorine Binding Sites List in 7gii
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 Ral-Tha-8416115C-13 (Mpro-P0091)


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 Ral-Tha-8416115C-13 (Mpro-P0091) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:66.3
occ:1.00
 O B:ILE249 3.8 45.0 1.0
CG B:PRO252 4.0 47.0 1.0
CD1 B:PHE294 4.0 45.2 1.0
CE1 B:PHE294 4.1 46.0 1.0
CG2 B:VAL297 4.2 38.8 1.0
CD B:PRO252 4.3 45.4 1.0
CG B:PHE294 4.5 43.9 1.0
CB B:PRO252 4.6 46.1 1.0
CZ B:PHE294 4.6 45.8 1.0
O B:PRO293 4.7 38.7 1.0
CA B:PHE294 4.7 40.2 1.0
C B:PRO293 4.8 38.3 1.0
CB B:VAL297 4.8 38.8 1.0
N B:PHE294 4.8 39.0 1.0
C B:ILE249 4.9 45.4 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 01:33:09 2025

Last articles

Fe in 2FKZ
Fe in 2FJE
Fe in 2FJD
Fe in 2FJB
Fe in 2FJA
Fe in 2FJC
Fe in 2FGO
Fe in 2FIY
Fe in 2FFN
Fe in 2FDN
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy