Atomistry » Chlorine » PDB 7gld-7gmg » 7glg
Atomistry »
  Chlorine »
    PDB 7gld-7gmg »
      7glg »

Chlorine in PDB 7glg: 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 Mat-Pos-5CD9EA36-18 (Mpro-P1980)

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 Mat-Pos-5CD9EA36-18 (Mpro-P1980)

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 Mat-Pos-5CD9EA36-18 (Mpro-P1980):
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 Mat-Pos-5CD9EA36-18 (Mpro-P1980), PDB code: 7glg 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) 72.40 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.916, 100.381, 104.52, 90, 90, 90
R / Rfree (%) 21.3 / 23.9

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 Mat-Pos-5CD9EA36-18 (Mpro-P1980) (pdb code 7glg). 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 Mat-Pos-5CD9EA36-18 (Mpro-P1980), PDB code: 7glg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7glg

Go back to Chlorine Binding Sites List in 7glg
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 Mat-Pos-5CD9EA36-18 (Mpro-P1980)


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 Mat-Pos-5CD9EA36-18 (Mpro-P1980) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:21.9
occ:1.00
 NE2 A:GLN110 3.2 22.6 1.0
N A:GLN107 3.3 20.4 1.0
CA A:ILE106 3.7 19.2 1.0
CG A:GLN110 3.8 20.0 1.0
CB A:GLN110 3.8 18.4 1.0
CB A:ILE106 3.9 19.3 1.0
CD A:GLN110 4.0 23.0 1.0
C A:ILE106 4.0 19.9 1.0
CB A:GLN107 4.0 22.6 1.0
CA A:GLN107 4.2 21.1 1.0
CG A:GLN107 4.2 26.4 1.0
CG2 A:ILE106 4.3 18.8 1.0
O A:GLN107 4.5 21.3 1.0
O A:ARG105 4.8 20.8 1.0
O A:HOH699 4.8 27.2 1.0
C A:GLN107 4.9 21.3 1.0

Chlorine binding site 2 out of 3 in 7glg

Go back to Chlorine Binding Sites List in 7glg
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 Mat-Pos-5CD9EA36-18 (Mpro-P1980)


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 Mat-Pos-5CD9EA36-18 (Mpro-P1980) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:30.5
occ:0.80
 CL A:R95406 0.0 30.5 0.8
C17 A:R95406 1.7 31.0 0.8
C18 A:R95406 2.7 31.4 0.8
C16 A:R95406 2.7 31.0 0.8
CD2 A:HIS41 3.4 26.9 1.0
CB A:ASP187 3.5 26.1 1.0
CA A:ASP187 3.6 26.8 1.0
O A:HIS164 3.7 22.8 1.0
CB A:MET165 3.8 25.1 1.0
SD A:MET165 3.9 38.9 1.0
CE A:MET49 4.0 45.5 1.0
C19 A:R95406 4.0 31.9 0.8
NE2 A:HIS41 4.0 27.9 1.0
C15 A:R95406 4.0 31.4 0.8
C A:ASP187 4.1 28.4 1.0
CG A:HIS41 4.1 25.4 1.0
C A:HIS164 4.2 22.0 1.0
CG A:MET165 4.3 28.9 1.0
CB A:HIS164 4.3 18.7 1.0
O A:HOH533 4.4 16.1 1.0
C20 A:R95406 4.5 32.5 0.8
CB A:HIS41 4.5 23.3 1.0
N A:ARG188 4.6 29.8 1.0
O A:ASP187 4.6 28.4 1.0
N A:MET165 4.7 22.6 1.0
CA A:MET165 4.8 23.7 1.0
CD2 A:HIS164 4.8 16.9 1.0
CA A:HIS164 4.8 19.7 1.0
N A:ASP187 4.8 26.6 1.0
CE1 A:HIS41 4.9 27.8 1.0
CZ A:PHE181 4.9 22.1 1.0
CG A:ASP187 4.9 26.4 1.0
O A:VAL186 4.9 27.6 1.0
ND1 A:HIS41 5.0 27.1 1.0
CG A:HIS164 5.0 17.4 1.0

Chlorine binding site 3 out of 3 in 7glg

Go back to Chlorine Binding Sites List in 7glg
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 Mat-Pos-5CD9EA36-18 (Mpro-P1980)


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 Mat-Pos-5CD9EA36-18 (Mpro-P1980) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:33.1
occ:0.65
 CL B:R95404 0.0 33.1 0.7
C17 B:R95404 1.7 33.5 0.7
C18 B:R95404 2.7 33.8 0.7
C16 B:R95404 2.7 33.7 0.7
CD2 B:HIS41 3.5 34.4 1.0
CB B:ASP187 3.5 29.9 1.0
CA B:ASP187 3.5 30.3 1.0
O B:HIS164 3.7 23.2 1.0
CB B:MET165 3.8 24.9 1.0
SD B:MET165 3.8 41.7 1.0
C B:ASP187 3.8 33.9 1.0
C19 B:R95404 4.0 34.2 0.7
NE2 B:HIS41 4.0 36.2 1.0
C15 B:R95404 4.0 34.1 0.7
CG B:HIS41 4.1 33.1 1.0
CG B:MET165 4.2 29.9 1.0
C B:HIS164 4.2 21.6 1.0
CB B:HIS164 4.2 19.2 1.0
O B:ASP187 4.3 34.6 1.0
N B:ARG188 4.3 36.1 1.0
O B:HOH655 4.5 63.8 1.0
C20 B:R95404 4.5 34.6 0.7
O B:HOH541 4.6 18.9 1.0
CB B:HIS41 4.6 29.7 1.0
N B:MET165 4.7 21.9 1.0
CA B:MET165 4.7 23.4 1.0
CA B:HIS164 4.8 19.3 1.0
CE1 B:HIS41 4.8 36.4 1.0
N B:ASP187 4.8 28.2 1.0
O B:VAL186 4.8 27.3 1.0
CG B:ASP187 4.9 29.3 1.0
ND1 B:HIS41 4.9 35.8 1.0
CD2 B:HIS164 4.9 20.9 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 01:49:48 2025

Last articles

Mn in 3VNJ
Mn in 3VNI
Mn in 3VET
Mn in 3VES
Mn in 3V9D
Mn in 3V91
Mn in 3V0Q
Mn in 3V1R
Mn in 3V8Z
Mn in 3V0P
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy