Chlorine in PDB 7glx: 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-2E8B2191-11 (Mpro-P2039)

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-2E8B2191-11 (Mpro-P2039)

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-2E8B2191-11 (Mpro-P2039):
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-2E8B2191-11 (Mpro-P2039), PDB code: 7glx 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) 71.80 / 1.49
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.823, 99.439, 103.774, 90, 90, 90
R / Rfree (%) 22.2 / 24.1

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-2E8B2191-11 (Mpro-P2039) (pdb code 7glx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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-2E8B2191-11 (Mpro-P2039), PDB code: 7glx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7glx

Go back to Chlorine Binding Sites List in 7glx
Chlorine binding site 1 out of 5 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-2E8B2191-11 (Mpro-P2039)


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-2E8B2191-11 (Mpro-P2039) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:14.8
occ:1.00
 NE2 A:GLN110 3.2 15.2 1.0
N A:GLN107 3.3 13.3 1.0
CA A:ILE106 3.7 12.9 1.0
CG A:GLN110 3.8 13.6 1.0
CB A:GLN110 3.8 11.9 1.0
CB A:ILE106 3.9 13.3 1.0
C A:ILE106 4.0 13.5 1.0
CD A:GLN110 4.0 15.5 1.0
CB A:GLN107 4.1 15.9 1.0
CG2 A:ILE106 4.2 13.3 1.0
CA A:GLN107 4.2 13.9 1.0
CG A:GLN107 4.3 19.1 1.0
O A:GLN107 4.5 13.9 1.0
O A:HOH512 4.5 31.6 1.0
O A:HOH678 4.7 24.6 1.0
O A:ARG105 4.8 16.8 1.0
C A:GLN107 4.9 14.3 1.0
N A:ILE106 5.0 13.3 1.0

Chlorine binding site 2 out of 5 in 7glx

Go back to Chlorine Binding Sites List in 7glx
Chlorine binding site 2 out of 5 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-2E8B2191-11 (Mpro-P2039)


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-2E8B2191-11 (Mpro-P2039) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:21.3
occ:0.38
 CL A:RDQ408 0.0 21.3 0.4
CL A:RDQ408 0.4 23.5 0.5
C18 A:RDQ408 1.7 21.7 0.4
C18 A:RDQ408 1.8 23.9 0.5
C19 A:RDQ408 2.6 24.3 0.5
C19 A:RDQ408 2.7 22.1 0.4
C17 A:RDQ408 2.7 21.7 0.4
C17 A:RDQ408 2.8 23.8 0.5
CB A:ASP187 3.3 17.9 1.0
CA A:ASP187 3.4 18.7 1.0
CD2 A:HIS41 3.5 19.2 1.0
O A:HIS164 3.8 15.3 1.0
C20 A:RDQ408 3.9 24.8 0.5
C A:ASP187 3.9 20.1 1.0
CB A:MET165 4.0 18.2 1.0
C20 A:RDQ408 4.0 22.5 0.4
C16 A:RDQ408 4.0 22.1 0.4
NE2 A:HIS41 4.1 20.6 1.0
C16 A:RDQ408 4.1 24.2 0.5
SD A:MET165 4.1 33.4 1.0
CB A:HIS164 4.2 12.5 1.0
CG A:HIS41 4.2 18.2 1.0
CE A:MET49 4.2 38.0 1.0
C A:HIS164 4.2 14.2 1.0
O A:ASP187 4.4 20.0 1.0
O A:HOH545 4.4 13.8 1.0
N A:ARG188 4.5 20.7 1.0
CG A:MET165 4.5 21.9 1.0
C21 A:RDQ408 4.5 22.6 0.4
C21 A:RDQ408 4.5 24.9 0.5
CB A:HIS41 4.6 16.7 1.0
N A:ASP187 4.7 18.6 1.0
CD2 A:HIS164 4.7 12.4 1.0
CG A:ASP187 4.7 17.1 1.0
CA A:HIS164 4.8 12.7 1.0
O A:VAL186 4.8 19.5 1.0
N A:MET165 4.8 14.6 1.0
CZ A:PHE181 4.8 17.1 1.0
CE1 A:HIS41 4.8 20.8 1.0
CG A:HIS164 4.9 13.2 1.0
CA A:MET165 4.9 16.5 1.0
ND1 A:HIS41 5.0 20.5 1.0

Chlorine binding site 3 out of 5 in 7glx

Go back to Chlorine Binding Sites List in 7glx
Chlorine binding site 3 out of 5 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-2E8B2191-11 (Mpro-P2039)


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-2E8B2191-11 (Mpro-P2039) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:23.5
occ:0.50
 CL A:RDQ408 0.0 23.5 0.5
CL A:RDQ408 0.4 21.3 0.4
C18 A:RDQ408 1.7 23.9 0.5
C18 A:RDQ408 1.8 21.7 0.4
C17 A:RDQ408 2.6 21.7 0.4
C19 A:RDQ408 2.7 24.3 0.5
C17 A:RDQ408 2.7 23.8 0.5
C19 A:RDQ408 2.8 22.1 0.4
CD2 A:HIS41 3.2 19.2 1.0
CB A:ASP187 3.4 17.9 1.0
CA A:ASP187 3.6 18.7 1.0
NE2 A:HIS41 3.7 20.6 1.0
O A:HIS164 3.7 15.3 1.0
CG A:HIS41 3.8 18.2 1.0
C16 A:RDQ408 3.9 22.1 0.4
CE A:MET49 4.0 38.0 1.0
C20 A:RDQ408 4.0 24.8 0.5
C16 A:RDQ408 4.0 24.2 0.5
C A:ASP187 4.0 20.1 1.0
C20 A:RDQ408 4.1 22.5 0.4
CB A:MET165 4.2 18.2 1.0
O A:HOH545 4.2 13.8 1.0
CB A:HIS41 4.2 16.7 1.0
CB A:HIS164 4.3 12.5 1.0
C A:HIS164 4.3 14.2 1.0
O A:ASP187 4.4 20.0 1.0
CE1 A:HIS41 4.5 20.8 1.0
C21 A:RDQ408 4.5 22.6 0.4
C21 A:RDQ408 4.5 24.9 0.5
SD A:MET165 4.5 33.4 1.0
ND1 A:HIS41 4.5 20.5 1.0
N A:ARG188 4.6 20.7 1.0
CD2 A:HIS164 4.7 12.4 1.0
CG A:ASP187 4.8 17.1 1.0
CG A:MET165 4.8 21.9 1.0
CA A:HIS164 4.8 12.7 1.0
CG A:HIS164 4.9 13.2 1.0
N A:ASP187 5.0 18.6 1.0
N A:MET165 5.0 14.6 1.0

Chlorine binding site 4 out of 5 in 7glx

Go back to Chlorine Binding Sites List in 7glx
Chlorine binding site 4 out of 5 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-2E8B2191-11 (Mpro-P2039)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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-2E8B2191-11 (Mpro-P2039) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:19.1
occ:0.38
 CL B:RDQ405 0.0 19.1 0.4
CL B:RDQ405 0.2 30.7 0.5
C18 B:RDQ405 1.7 30.9 0.5
C18 B:RDQ405 1.7 19.4 0.4
C19 B:RDQ405 2.5 31.2 0.5
C17 B:RDQ405 2.7 19.6 0.4
C19 B:RDQ405 2.7 19.7 0.4
C17 B:RDQ405 2.7 31.2 0.5
CB B:ASP187 3.4 19.5 1.0
CD2 B:HIS41 3.4 26.4 1.0
CA B:ASP187 3.5 20.4 1.0
O B:HIS164 3.7 15.2 1.0
C20 B:RDQ405 3.8 31.6 0.5
C B:ASP187 3.9 22.8 1.0
NE2 B:HIS41 4.0 28.5 1.0
C16 B:RDQ405 4.0 31.4 0.5
C20 B:RDQ405 4.0 20.1 0.4
CB B:MET165 4.0 15.2 1.0
C16 B:RDQ405 4.0 19.8 0.4
CE B:MET49 4.0 57.5 1.0
CB B:HIS164 4.1 10.8 1.0
CG B:HIS41 4.1 25.1 1.0
C B:HIS164 4.2 13.7 1.0
SD B:MET165 4.2 33.4 1.0
N B:ARG188 4.2 23.9 1.0
O B:HOH535 4.4 15.7 1.0
C21 B:RDQ405 4.4 31.8 0.5
O B:ASP187 4.4 23.9 1.0
C21 B:RDQ405 4.5 20.4 0.4
CG B:MET165 4.5 19.5 1.0
CB B:HIS41 4.6 22.4 1.0
CD2 B:HIS164 4.7 12.5 1.0
CA B:HIS164 4.7 11.9 1.0
CE1 B:HIS41 4.8 28.6 1.0
CG B:ASP187 4.8 19.8 1.0
N B:ASP187 4.8 19.1 1.0
N B:MET165 4.8 13.3 1.0
CG B:HIS164 4.8 12.2 1.0
O B:VAL186 4.8 19.1 1.0
CA B:MET165 4.9 13.8 1.0
CZ B:PHE181 4.9 16.4 1.0
ND1 B:HIS41 4.9 28.4 1.0

Chlorine binding site 5 out of 5 in 7glx

Go back to Chlorine Binding Sites List in 7glx
Chlorine binding site 5 out of 5 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-2E8B2191-11 (Mpro-P2039)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 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-2E8B2191-11 (Mpro-P2039) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:30.7
occ:0.50
 CL B:RDQ405 0.0 30.7 0.5
CL B:RDQ405 0.2 19.1 0.4
C18 B:RDQ405 1.7 30.9 0.5
C18 B:RDQ405 1.8 19.4 0.4
C17 B:RDQ405 2.7 19.6 0.4
C17 B:RDQ405 2.7 31.2 0.5
C19 B:RDQ405 2.7 31.2 0.5
C19 B:RDQ405 2.9 19.7 0.4
CD2 B:HIS41 3.2 26.4 1.0
CB B:ASP187 3.4 19.5 1.0
CA B:ASP187 3.6 20.4 1.0
O B:HIS164 3.6 15.2 1.0
NE2 B:HIS41 3.7 28.5 1.0
CG B:HIS41 3.9 25.1 1.0
CE B:MET49 4.0 57.5 1.0
C20 B:RDQ405 4.0 31.6 0.5
C B:ASP187 4.0 22.8 1.0
C16 B:RDQ405 4.0 31.4 0.5
C16 B:RDQ405 4.0 19.8 0.4
CB B:HIS164 4.1 10.8 1.0
C20 B:RDQ405 4.1 20.1 0.4
CB B:MET165 4.1 15.2 1.0
C B:HIS164 4.2 13.7 1.0
O B:HOH535 4.2 15.7 1.0
N B:ARG188 4.4 23.9 1.0
CB B:HIS41 4.4 22.4 1.0
SD B:MET165 4.4 33.4 1.0
O B:ASP187 4.5 23.9 1.0
C21 B:RDQ405 4.5 31.8 0.5
CE1 B:HIS41 4.5 28.6 1.0
CD2 B:HIS164 4.6 12.5 1.0
C21 B:RDQ405 4.6 20.4 0.4
ND1 B:HIS41 4.7 28.4 1.0
CA B:HIS164 4.7 11.9 1.0
CG B:MET165 4.7 19.5 1.0
CG B:HIS164 4.8 12.2 1.0
CG B:ASP187 4.8 19.8 1.0
N B:MET165 4.8 13.3 1.0
N B:ASP187 4.9 19.1 1.0
CA B:MET165 5.0 13.8 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: Mon Jul 29 21:56:24 2024

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