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Chlorine in PDB 7glm: 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-5CD9EA36-21 (Mpro-P1990)

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-5CD9EA36-21 (Mpro-P1990)

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-5CD9EA36-21 (Mpro-P1990):
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-5CD9EA36-21 (Mpro-P1990), PDB code: 7glm 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) 72.61 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.951, 100.781, 104.704, 90, 90, 90
R / Rfree (%) 21.5 / 26

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-5CD9EA36-21 (Mpro-P1990) (pdb code 7glm). 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-5CD9EA36-21 (Mpro-P1990), PDB code: 7glm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7glm

Go back to Chlorine Binding Sites List in 7glm
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-5CD9EA36-21 (Mpro-P1990)


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-5CD9EA36-21 (Mpro-P1990) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:25.6
occ:1.00
 NE2 A:GLN110 3.2 26.5 1.0
N A:GLN107 3.3 23.8 1.0
CG A:GLN110 3.8 23.7 1.0
CA A:ILE106 3.8 21.5 1.0
CB A:GLN110 3.9 21.6 1.0
CD A:GLN110 3.9 25.6 1.0
CB A:GLN107 4.0 26.8 1.0
CG A:GLN107 4.0 32.1 1.0
CB A:ILE106 4.0 20.4 1.0
C A:ILE106 4.1 23.3 1.0
CA A:GLN107 4.2 24.8 1.0
CG2 A:ILE106 4.3 19.9 1.0
O A:GLN107 4.5 24.2 1.0
O A:HOH659 4.6 28.0 1.0
O A:ARG105 4.8 23.3 1.0
C A:GLN107 4.9 24.6 1.0

Chlorine binding site 2 out of 3 in 7glm

Go back to Chlorine Binding Sites List in 7glm
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-5CD9EA36-21 (Mpro-P1990)


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-5CD9EA36-21 (Mpro-P1990) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:28.9
occ:0.66
 CL A:RBM407 0.0 28.9 0.7
C18 A:RBM407 1.7 29.6 0.7
C19 A:RBM407 2.7 30.4 0.7
C17 A:RBM407 2.7 29.7 0.7
CA A:ASP187 3.6 35.9 1.0
CB A:ASP187 3.6 35.9 1.0
O A:HIS164 3.6 27.5 1.0
CD2 A:HIS41 3.7 33.8 1.0
CB A:MET165 3.7 30.2 1.0
SD A:MET165 3.8 40.7 1.0
C20 A:RBM407 4.0 30.7 0.7
C16 A:RBM407 4.0 29.9 0.7
CE A:MET49 4.0 57.0 1.0
C A:ASP187 4.1 37.2 1.0
NE2 A:HIS41 4.1 35.1 1.0
C A:HIS164 4.2 26.6 1.0
CG A:HIS41 4.2 32.1 1.0
CG A:MET165 4.2 33.8 1.0
CB A:HIS164 4.4 23.6 1.0
N A:ARG188 4.5 38.3 1.0
C21 A:RBM407 4.5 30.8 0.7
CB A:HIS41 4.6 28.7 1.0
O A:ASP187 4.6 37.1 1.0
CA A:MET165 4.7 29.0 1.0
N A:MET165 4.7 27.8 1.0
CE1 A:HIS41 4.8 34.9 1.0
O A:HOH518 4.8 17.8 1.0
N A:ASP187 4.8 35.3 1.0
CA A:HIS164 4.8 24.5 1.0
O A:VAL186 4.9 36.2 1.0
ND1 A:HIS41 4.9 34.0 1.0
CD2 A:HIS164 5.0 20.9 1.0

Chlorine binding site 3 out of 3 in 7glm

Go back to Chlorine Binding Sites List in 7glm
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-5CD9EA36-21 (Mpro-P1990)


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-5CD9EA36-21 (Mpro-P1990) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:36.3
occ:0.66
 CL B:RBM404 0.0 36.3 0.7
C18 B:RBM404 1.7 37.1 0.7
C19 B:RBM404 2.7 37.5 0.7
C17 B:RBM404 2.7 37.6 0.7
CA B:ASP187 3.5 36.5 1.0
CB B:ASP187 3.6 37.7 1.0
CD2 B:HIS41 3.7 40.2 1.0
C B:ASP187 3.7 39.9 1.0
CB B:MET165 3.8 30.7 1.0
O B:HIS164 3.9 27.6 1.0
N B:ARG188 3.9 42.4 1.0
SD B:MET165 3.9 48.8 1.0
C20 B:RBM404 4.0 38.2 0.7
C16 B:RBM404 4.0 38.0 0.7
CG B:MET165 4.2 35.0 1.0
NE2 B:HIS41 4.2 41.4 1.0
CG B:HIS41 4.2 39.1 1.0
O B:HOH594 4.3 45.3 1.0
C B:HIS164 4.3 27.0 1.0
O B:ASP187 4.3 40.5 1.0
CB B:HIS164 4.4 25.0 1.0
C21 B:RBM404 4.5 38.7 0.7
CB B:HIS41 4.6 35.8 1.0
O B:VAL186 4.8 32.6 1.0
CA B:ARG188 4.8 44.8 1.0
O B:HOH536 4.8 26.9 1.0
N B:ASP187 4.8 33.8 1.0
CA B:MET165 4.8 29.3 1.0
N B:MET165 4.8 27.7 1.0
CE1 B:HIS41 4.8 41.6 1.0
ND1 B:HIS41 4.9 41.5 1.0
CA B:HIS164 5.0 24.8 1.0
CG B:ASP187 5.0 40.2 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 01:50:32 2025

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