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Chlorine in PDB 7glv: 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-A54CE14D-2 (Mpro-P2031)

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-A54CE14D-2 (Mpro-P2031)

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-A54CE14D-2 (Mpro-P2031):
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-A54CE14D-2 (Mpro-P2031), PDB code: 7glv 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) 33.98 / 1.72
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.956, 100.639, 104.079, 90, 90, 90
R / Rfree (%) 21.1 / 24.8

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-A54CE14D-2 (Mpro-P2031) (pdb code 7glv). 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-A54CE14D-2 (Mpro-P2031), PDB code: 7glv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7glv

Go back to Chlorine Binding Sites List in 7glv
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-A54CE14D-2 (Mpro-P2031)


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-A54CE14D-2 (Mpro-P2031) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:23.4
occ:1.00
 O A:HOH718 3.1 43.8 1.0
NE2 A:GLN110 3.3 24.6 1.0
N A:GLN107 3.3 20.2 1.0
CA A:ILE106 3.7 18.6 1.0
CG A:GLN110 3.7 21.6 1.0
CB A:GLN110 3.8 19.4 1.0
CB A:ILE106 3.9 17.4 1.0
C A:ILE106 4.0 19.9 1.0
CD A:GLN110 4.0 24.9 1.0
CB A:GLN107 4.1 21.9 1.0
CG A:GLN107 4.1 26.3 1.0
CA A:GLN107 4.3 20.6 1.0
CG2 A:ILE106 4.3 16.7 1.0
O A:HOH501 4.3 37.7 1.0
O A:GLN107 4.6 20.5 1.0
O A:ARG105 4.7 20.8 1.0
O A:HOH517 4.8 32.9 1.0
C A:GLN107 4.9 20.9 1.0
N A:ILE106 5.0 19.3 1.0

Chlorine binding site 2 out of 3 in 7glv

Go back to Chlorine Binding Sites List in 7glv
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-A54CE14D-2 (Mpro-P2031)


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-A54CE14D-2 (Mpro-P2031) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:31.1
occ:1.00
 CL A:R76408 0.0 31.1 1.0
C17 A:R76408 1.7 31.5 1.0
C16 A:R76408 2.7 31.5 1.0
C18 A:R76408 2.7 31.9 1.0
CD2 A:HIS41 3.4 28.0 1.0
CB A:ASP187 3.5 27.2 1.0
CA A:ASP187 3.6 27.6 1.0
O A:HIS164 3.7 22.6 1.0
CE A:MET49 3.9 51.0 1.0
NE2 A:HIS41 3.9 29.4 1.0
CB A:MET165 4.0 24.3 1.0
C19 A:R76408 4.0 32.6 1.0
C15 A:R76408 4.0 32.2 1.0
CG A:HIS41 4.0 26.3 1.0
C A:ASP187 4.1 28.3 1.0
SD A:MET165 4.1 39.7 1.0
C A:HIS164 4.2 21.4 1.0
CB A:HIS164 4.3 18.8 1.0
CG A:MET165 4.5 27.1 1.0
O A:HOH531 4.5 13.7 1.0
CB A:HIS41 4.5 22.8 1.0
O A:ASP187 4.5 28.3 1.0
C20 A:R76408 4.5 33.0 1.0
N A:ARG188 4.6 29.4 1.0
CE1 A:HIS41 4.7 28.9 1.0
ND1 A:HIS41 4.7 28.5 1.0
CA A:HIS164 4.8 19.1 1.0
N A:MET165 4.8 21.8 1.0
CD2 A:HIS164 4.8 18.1 1.0
CA A:MET165 4.9 22.9 1.0
CG A:ASP187 4.9 26.4 1.0
N A:ASP187 4.9 27.9 1.0
CG A:HIS164 5.0 17.9 1.0
O A:VAL186 5.0 28.1 1.0

Chlorine binding site 3 out of 3 in 7glv

Go back to Chlorine Binding Sites List in 7glv
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-A54CE14D-2 (Mpro-P2031)


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-A54CE14D-2 (Mpro-P2031) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:30.8
occ:0.82
 CL B:R76405 0.0 30.8 0.8
C17 B:R76405 1.7 30.7 0.8
C18 B:R76405 2.7 30.9 0.8
C16 B:R76405 2.7 30.8 0.8
CD2 B:HIS41 3.2 32.6 1.0
CB B:ASP187 3.4 29.7 1.0
CA B:ASP187 3.6 28.5 1.0
O B:HIS164 3.7 21.1 1.0
NE2 B:HIS41 3.7 34.4 1.0
C B:ASP187 3.8 32.4 1.0
CG B:HIS41 3.9 31.6 1.0
C19 B:R76405 4.0 31.3 0.8
C15 B:R76405 4.0 31.1 0.8
O B:ASP187 4.2 33.5 1.0
CB B:MET165 4.2 24.9 1.0
O B:HOH544 4.2 15.0 1.0
CB B:HIS164 4.2 19.2 1.0
C B:HIS164 4.3 20.4 1.0
N B:ARG188 4.3 34.3 1.0
CB B:HIS41 4.4 29.3 1.0
SD B:MET165 4.4 42.7 1.0
C20 B:R76405 4.5 31.7 0.8
CE1 B:HIS41 4.5 34.5 1.0
ND1 B:HIS41 4.6 33.6 1.0
CG B:MET165 4.7 30.0 1.0
CA B:HIS164 4.8 18.7 1.0
CG B:ASP187 4.8 31.0 1.0
CD2 B:HIS164 4.8 20.6 1.0
N B:MET165 4.9 21.1 1.0
CG B:HIS164 4.9 20.3 1.0
N B:ASP187 4.9 25.6 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 01:52:12 2025

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