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Chlorine in PDB 7gl1: 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-8293A91A-8 (Mpro-P1507)

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-8293A91A-8 (Mpro-P1507)

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-8293A91A-8 (Mpro-P1507):
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-8293A91A-8 (Mpro-P1507), PDB code: 7gl1 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) 56.84 / 1.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.796, 100.029, 104.264, 90, 90, 90
R / Rfree (%) 21.1 / 23.9

Other elements in 7gl1:

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-8293A91A-8 (Mpro-P1507) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

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-8293A91A-8 (Mpro-P1507) (pdb code 7gl1). 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-8293A91A-8 (Mpro-P1507), PDB code: 7gl1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gl1

Go back to Chlorine Binding Sites List in 7gl1
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-8293A91A-8 (Mpro-P1507)


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-8293A91A-8 (Mpro-P1507) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:18.8
occ:1.00
 NE2 A:GLN110 3.3 21.0 1.0
N A:GLN107 3.3 18.6 1.0
CA A:ILE106 3.7 18.3 1.0
CB A:ILE106 3.8 18.2 1.0
CB A:GLN110 3.8 17.4 1.0
CG A:GLN110 3.8 19.2 1.0
C A:ILE106 4.0 18.9 1.0
CB A:GLN107 4.0 20.6 1.0
CD A:GLN110 4.0 21.1 1.0
CG2 A:ILE106 4.1 18.1 1.0
CG A:GLN107 4.2 25.1 1.0
CA A:GLN107 4.2 18.7 1.0
O A:GLN107 4.5 18.9 1.0
O A:HOH608 4.7 48.0 1.0
O A:HOH701 4.7 24.5 1.0
O A:ARG105 4.7 19.4 1.0
C A:GLN107 4.9 19.0 1.0
N A:ILE106 5.0 18.0 1.0

Chlorine binding site 2 out of 3 in 7gl1

Go back to Chlorine Binding Sites List in 7gl1
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-8293A91A-8 (Mpro-P1507)


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-8293A91A-8 (Mpro-P1507) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:31.8
occ:1.00
 CL A:R3I407 0.0 31.8 1.0
C14 A:R3I407 1.7 31.8 1.0
C15 A:R3I407 2.7 31.4 1.0
C13 A:R3I407 2.7 31.9 1.0
CB A:ASP187 3.4 25.1 1.0
CD2 A:HIS41 3.4 26.9 1.0
CA A:ASP187 3.4 25.8 1.0
O A:HIS164 3.8 21.4 1.0
C A:ASP187 3.9 27.4 1.0
CB A:MET165 3.9 24.5 1.0
SD A:MET165 4.0 42.4 1.0
NE2 A:HIS41 4.0 27.9 1.0
C16 A:R3I407 4.0 31.2 1.0
C12 A:R3I407 4.0 31.9 1.0
CE A:MET49 4.0 44.6 1.0
CG A:HIS41 4.1 25.8 1.0
CE A:MET165 4.2 33.2 1.0
CB A:HIS164 4.3 17.5 1.0
C A:HIS164 4.3 20.5 1.0
N A:ARG188 4.4 28.7 1.0
CG A:MET165 4.4 29.3 1.0
O A:ASP187 4.5 27.8 1.0
O A:HOH555 4.5 17.9 1.0
C11 A:R3I407 4.5 31.6 1.0
CB A:HIS41 4.6 24.0 1.0
N A:ASP187 4.7 25.5 1.0
O A:VAL186 4.8 26.2 1.0
CG A:ASP187 4.8 24.5 1.0
CE1 A:HIS41 4.8 28.1 1.0
N A:MET165 4.9 21.0 1.0
CA A:MET165 4.9 22.2 1.0
CZ A:PHE181 4.9 19.8 1.0
CD2 A:HIS164 4.9 17.1 1.0
CA A:HIS164 4.9 18.2 1.0
ND1 A:HIS41 4.9 27.7 1.0

Chlorine binding site 3 out of 3 in 7gl1

Go back to Chlorine Binding Sites List in 7gl1
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-8293A91A-8 (Mpro-P1507)


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-8293A91A-8 (Mpro-P1507) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:41.0
occ:1.00
 CL B:R3I404 0.0 41.0 1.0
C14 B:R3I404 1.7 41.1 1.0
C15 B:R3I404 2.7 40.9 1.0
C13 B:R3I404 2.7 41.5 1.0
CD2 B:HIS41 3.3 36.1 1.0
CB B:ASP187 3.4 27.1 1.0
CA B:ASP187 3.5 27.4 1.0
O B:HIS164 3.8 22.4 1.0
C B:ASP187 3.9 30.9 1.0
NE2 B:HIS41 3.9 37.8 1.0
CB B:MET165 4.0 24.6 1.0
C16 B:R3I404 4.0 40.7 1.0
C12 B:R3I404 4.0 41.6 1.0
CG B:HIS41 4.0 34.4 1.0
SD B:MET165 4.2 43.5 1.0
N B:ARG188 4.2 33.4 1.0
CB B:HIS164 4.3 19.6 1.0
C B:HIS164 4.3 21.5 1.0
O B:ASP187 4.4 31.3 1.0
CB B:HIS41 4.5 30.8 1.0
O B:HOH562 4.5 19.8 1.0
C11 B:R3I404 4.5 41.4 1.0
CG B:MET165 4.6 30.2 1.0
CE1 B:HIS41 4.7 37.7 1.0
N B:ASP187 4.8 25.3 1.0
ND1 B:HIS41 4.8 37.0 1.0
CG B:ASP187 4.8 27.9 1.0
O B:VAL186 4.8 25.0 1.0
CD2 B:HIS164 4.8 20.8 1.0
N B:MET165 4.9 21.4 1.0
CA B:HIS164 4.9 19.5 1.0
CA B:MET165 4.9 22.5 1.0
CZ B:PHE181 5.0 21.7 1.0
CG B:HIS164 5.0 20.1 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 01:46:53 2025

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