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Chlorine in PDB 7gim: 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 Alp-Uni-3735E77E-2 (Mpro-P0111)

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 Alp-Uni-3735E77E-2 (Mpro-P0111)

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 Alp-Uni-3735E77E-2 (Mpro-P0111):
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 Alp-Uni-3735E77E-2 (Mpro-P0111), PDB code: 7gim 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) 71.10 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.25, 98.34, 102.92, 90, 90, 90
R / Rfree (%) 23.6 / 27.9

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 Alp-Uni-3735E77E-2 (Mpro-P0111) (pdb code 7gim). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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 Alp-Uni-3735E77E-2 (Mpro-P0111), PDB code: 7gim:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7gim

Go back to Chlorine Binding Sites List in 7gim
Chlorine binding site 1 out of 4 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 Alp-Uni-3735E77E-2 (Mpro-P0111)


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 Alp-Uni-3735E77E-2 (Mpro-P0111) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:62.5
occ:0.94
 CL1 A:QHI404 0.0 62.5 0.9
C2 A:QHI404 1.7 59.9 0.9
C1 A:QHI404 2.7 58.9 0.9
C3 A:QHI404 2.7 58.2 0.9
O A:QHI404 2.9 57.6 0.9
CA A:GLN189 3.1 56.0 1.0
CB A:GLN189 3.2 59.1 1.0
N A:GLN189 3.4 53.2 1.0
C A:ARG188 3.8 51.6 1.0
C1 A:DMS403 3.9 91.2 1.0
C A:QHI404 4.0 58.1 0.9
CG A:MET49 4.0 80.3 1.0
C17 A:QHI404 4.0 56.8 0.9
O A:ARG188 4.0 51.5 1.0
CD A:GLN189 4.2 71.2 1.0
CG A:GLN189 4.3 64.5 1.0
C4 A:QHI404 4.3 56.8 0.9
S A:DMS403 4.3 91.1 1.0
OE1 A:GLN189 4.4 73.0 1.0
CE A:MET49 4.4 82.8 1.0
C18 A:QHI404 4.5 57.4 0.9
C A:GLN189 4.5 58.0 1.0
NE2 A:GLN189 4.5 72.8 1.0
O A:DMS403 4.6 90.8 1.0
CA A:ARG188 4.8 49.8 1.0
CE A:MET165 4.8 50.0 1.0
SD A:MET49 4.9 86.5 1.0
O A:GLN189 5.0 59.4 1.0

Chlorine binding site 2 out of 4 in 7gim

Go back to Chlorine Binding Sites List in 7gim
Chlorine binding site 2 out of 4 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 Alp-Uni-3735E77E-2 (Mpro-P0111)


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 Alp-Uni-3735E77E-2 (Mpro-P0111) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:58.0
occ:0.94
 CL A:QHI404 0.0 58.0 0.9
C A:QHI404 1.7 58.1 0.9
C1 A:QHI404 2.7 58.9 0.9
C18 A:QHI404 2.7 57.4 0.9
CD2 A:HIS41 3.3 45.1 1.0
CB A:ASP187 3.5 46.2 1.0
O A:HIS164 3.6 37.5 1.0
CA A:ASP187 3.6 46.4 1.0
SD A:MET165 3.7 52.4 1.0
NE2 A:HIS41 3.8 46.5 1.0
CB A:MET165 3.8 39.0 1.0
CG A:HIS41 3.9 43.9 1.0
C A:ASP187 3.9 47.8 1.0
C2 A:QHI404 4.0 59.9 0.9
C17 A:QHI404 4.0 56.8 0.9
CE A:MET165 4.1 50.0 1.0
CG A:MET165 4.2 42.6 1.0
O A:ASP187 4.3 48.0 1.0
C A:HIS164 4.3 37.0 1.0
CE A:MET49 4.4 82.8 1.0
N A:ARG188 4.4 48.4 1.0
CB A:HIS41 4.4 41.3 1.0
CB A:HIS164 4.5 34.6 1.0
CE1 A:HIS41 4.5 46.6 1.0
C3 A:QHI404 4.5 58.2 0.9
ND1 A:HIS41 4.6 46.0 1.0
O A:HOH532 4.7 30.5 1.0
CA A:MET165 4.9 38.4 1.0
CG A:ASP187 4.9 45.7 1.0
N A:MET165 4.9 37.1 1.0
CA A:HIS164 4.9 35.4 1.0
N A:ASP187 4.9 46.0 1.0
O A:VAL186 5.0 46.2 1.0

Chlorine binding site 3 out of 4 in 7gim

Go back to Chlorine Binding Sites List in 7gim
Chlorine binding site 3 out of 4 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 Alp-Uni-3735E77E-2 (Mpro-P0111)


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 Alp-Uni-3735E77E-2 (Mpro-P0111) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:64.1
occ:0.72
 CL1 B:QHI404 0.0 64.1 0.7
C2 B:QHI404 1.7 63.1 0.7
C1 B:QHI404 2.7 62.9 0.7
C3 B:QHI404 2.7 62.1 0.7
O B:QHI404 2.9 61.9 0.7
OE1 B:GLN189 2.9 77.1 1.0
CB B:GLN189 3.2 65.2 1.0
CA B:GLN189 3.3 62.9 1.0
C1 B:DMS405 3.6 96.5 1.0
N B:GLN189 3.6 61.4 1.0
CD B:GLN189 3.7 75.1 1.0
C2 B:DMS405 3.7 96.3 1.0
CG B:MET49 3.9 96.3 1.0
CG B:GLN189 3.9 69.9 1.0
C B:QHI404 4.0 62.8 0.7
C17 B:QHI404 4.0 61.6 0.7
C B:ARG188 4.1 60.0 1.0
C4 B:QHI404 4.3 61.5 0.7
O B:ARG188 4.3 60.0 1.0
C18 B:QHI404 4.5 62.2 0.7
S B:DMS405 4.5 96.4 1.0
CE B:MET49 4.7 95.5 1.0
C B:GLN189 4.8 63.7 1.0
NE2 B:GLN189 4.8 75.2 1.0
CE B:MET165 4.8 54.5 1.0
CB B:MET49 4.9 94.2 1.0

Chlorine binding site 4 out of 4 in 7gim

Go back to Chlorine Binding Sites List in 7gim
Chlorine binding site 4 out of 4 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 Alp-Uni-3735E77E-2 (Mpro-P0111)


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 Alp-Uni-3735E77E-2 (Mpro-P0111) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:63.4
occ:0.72
 CL B:QHI404 0.0 63.4 0.7
C B:QHI404 1.7 62.8 0.7
C1 B:QHI404 2.7 62.9 0.7
C18 B:QHI404 2.7 62.2 0.7
CD2 B:HIS41 3.4 47.8 1.0
CE B:MET165 3.6 54.5 1.0
CB B:MET165 3.7 38.7 1.0
CB B:ASP187 3.7 48.4 1.0
CA B:ASP187 3.7 49.2 1.0
O B:HIS164 3.8 36.2 1.0
CG B:MET165 3.9 43.8 1.0
C2 B:QHI404 4.0 63.1 0.7
NE2 B:HIS41 4.0 48.9 1.0
C17 B:QHI404 4.0 61.6 0.7
CG B:HIS41 4.0 46.5 1.0
CE B:MET49 4.1 95.5 1.0
C B:ASP187 4.1 52.8 1.0
C B:HIS164 4.2 36.1 1.0
CB B:HIS164 4.4 34.6 1.0
SD B:MET165 4.4 53.7 1.0
O B:ASP187 4.5 53.4 1.0
CB B:HIS41 4.5 44.7 1.0
C3 B:QHI404 4.5 62.1 0.7
N B:ARG188 4.6 55.4 1.0
O B:HOH538 4.6 35.2 1.0
CA B:MET165 4.6 37.0 1.0
N B:MET165 4.6 36.3 1.0
CE1 B:HIS41 4.8 48.7 1.0
ND1 B:HIS41 4.9 47.9 1.0
CA B:HIS164 4.9 35.0 1.0
N B:ASP187 5.0 47.6 1.0
O B:VAL186 5.0 47.6 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 01:33:43 2025

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