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Chlorine in PDB 7gj1: 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 Vla-Unk-82501C2C-1 (Mpro-P0153)

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 Vla-Unk-82501C2C-1 (Mpro-P0153)

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 Vla-Unk-82501C2C-1 (Mpro-P0153):
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 Vla-Unk-82501C2C-1 (Mpro-P0153), PDB code: 7gj1 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) 37.83 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.2, 98.35, 103.43, 90, 90, 90
R / Rfree (%) 21.2 / 27.1

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 Vla-Unk-82501C2C-1 (Mpro-P0153) (pdb code 7gj1). 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 Vla-Unk-82501C2C-1 (Mpro-P0153), PDB code: 7gj1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7gj1

Go back to Chlorine Binding Sites List in 7gj1
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 Vla-Unk-82501C2C-1 (Mpro-P0153)


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 Vla-Unk-82501C2C-1 (Mpro-P0153) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:62.0
occ:1.00
 CL1 A:QJR404 0.0 62.0 1.0
C15 A:QJR404 1.7 59.8 1.0
C14 A:QJR404 2.7 58.0 1.0
C A:QJR404 2.7 60.4 1.0
CD2 A:HIS41 3.1 33.9 1.0
CL A:QJR404 3.2 65.4 1.0
CB A:ASP187 3.5 40.5 1.0
CG A:HIS41 3.7 33.8 1.0
CA A:ASP187 3.7 40.7 1.0
NE2 A:HIS41 3.7 34.3 1.0
O A:HIS164 3.9 36.1 1.0
SD A:MET165 4.0 45.6 1.0
CB A:MET165 4.0 37.3 1.0
C3 A:QJR404 4.0 57.1 1.0
C1 A:QJR404 4.0 59.8 1.0
CB A:HIS41 4.1 34.5 1.0
C A:ASP187 4.1 41.5 1.0
C2 A:QJR404 4.5 57.8 1.0
CG A:MET165 4.5 38.0 1.0
CE1 A:HIS41 4.5 33.9 1.0
ND1 A:HIS41 4.5 34.0 1.0
C A:HIS164 4.5 33.7 1.0
O A:ASP187 4.5 42.0 1.0
O A:HOH560 4.6 34.3 1.0
N A:ARG188 4.6 43.9 1.0
CB A:HIS164 4.8 32.3 1.0
CE A:MET49 4.8 73.7 1.0
CG A:ASP187 4.9 40.5 1.0
CA A:MET165 5.0 36.5 1.0

Chlorine binding site 2 out of 5 in 7gj1

Go back to Chlorine Binding Sites List in 7gj1
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 Vla-Unk-82501C2C-1 (Mpro-P0153)


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 Vla-Unk-82501C2C-1 (Mpro-P0153) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:65.4
occ:1.00
 CL A:QJR404 0.0 65.4 1.0
C A:QJR404 1.7 60.4 1.0
C1 A:QJR404 2.7 59.8 1.0
C15 A:QJR404 2.7 59.8 1.0
C A:ARG188 2.9 44.8 1.0
O A:ARG188 3.0 45.5 1.0
CL1 A:QJR404 3.2 62.0 1.0
N A:ARG188 3.2 43.9 1.0
N A:GLN189 3.3 46.6 1.0
CA A:ARG188 3.5 44.9 1.0
C A:ASP187 3.7 41.5 1.0
CA A:GLN189 3.8 50.3 1.0
C2 A:QJR404 4.0 57.8 1.0
C14 A:QJR404 4.0 58.0 1.0
CA A:ASP187 4.2 40.7 1.0
O A:DMS403 4.2 75.5 1.0
OE1 A:GLN189 4.3 62.6 1.0
SD A:MET165 4.3 45.6 1.0
O A:ASP187 4.3 42.0 1.0
C1 A:DMS403 4.4 72.3 1.0
CE A:MET49 4.4 73.7 1.0
CD A:GLN189 4.4 59.6 1.0
NE2 A:GLN189 4.5 60.0 1.0
C3 A:QJR404 4.5 57.1 1.0
O A:VAL186 4.5 38.4 1.0
CB A:GLN189 4.6 53.9 1.0
SD A:MET49 4.8 80.2 1.0
NE2 A:GLN192 4.9 50.1 1.0
CB A:ARG188 5.0 44.2 1.0
O A:MET49 5.0 63.9 1.0

Chlorine binding site 3 out of 5 in 7gj1

Go back to Chlorine Binding Sites List in 7gj1
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 Vla-Unk-82501C2C-1 (Mpro-P0153)


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 Vla-Unk-82501C2C-1 (Mpro-P0153) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:30.3
occ:1.00
 NE2 A:GLN110 3.0 31.5 1.0
N A:GLN107 3.2 32.7 1.0
CA A:ILE106 3.6 32.1 1.0
CB A:GLN110 3.8 29.8 1.0
CG A:GLN110 3.8 30.8 1.0
CB A:ILE106 3.8 31.2 1.0
C A:ILE106 3.9 32.7 1.0
CD A:GLN110 3.9 30.7 1.0
CB A:GLN107 4.0 34.8 1.0
CA A:GLN107 4.2 33.6 1.0
CG2 A:ILE106 4.2 31.4 1.0
CG A:GLN107 4.2 36.9 1.0
O A:GLN107 4.5 32.5 1.0
O A:ARG105 4.8 34.0 1.0
C A:GLN107 4.8 33.4 1.0
O A:HOH682 4.9 38.3 1.0
N A:ILE106 4.9 31.5 1.0

Chlorine binding site 4 out of 5 in 7gj1

Go back to Chlorine Binding Sites List in 7gj1
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 Vla-Unk-82501C2C-1 (Mpro-P0153)


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 Vla-Unk-82501C2C-1 (Mpro-P0153) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:67.5
occ:0.80
 CL1 B:QJR403 0.0 67.5 0.8
C15 B:QJR403 1.7 67.8 0.8
C14 B:QJR403 2.7 65.9 0.8
C B:QJR403 2.7 67.5 0.8
CL B:QJR403 3.2 69.5 0.8
CD2 B:HIS41 3.4 43.5 1.0
CB B:ASP187 3.5 40.3 1.0
CA B:ASP187 3.5 42.2 1.0
CE B:MET49 3.7 90.5 1.0
SD B:MET165 3.8 48.9 1.0
C B:ASP187 3.9 44.9 1.0
CB B:MET165 3.9 39.9 1.0
CG B:HIS41 4.0 42.3 1.0
C3 B:QJR403 4.0 65.4 0.8
C1 B:QJR403 4.0 66.6 0.8
NE2 B:HIS41 4.0 44.3 1.0
O B:HIS164 4.1 37.4 1.0
N B:ARG188 4.3 49.9 1.0
CB B:HIS41 4.4 41.3 1.0
O B:ASP187 4.4 46.6 1.0
CG B:MET165 4.4 42.1 1.0
C2 B:QJR403 4.5 65.6 0.8
C B:HIS164 4.6 35.9 1.0
CB B:HIS164 4.8 33.1 1.0
CE1 B:HIS41 4.8 43.3 1.0
N B:ASP187 4.8 40.1 1.0
ND1 B:HIS41 4.8 42.5 1.0
O B:HOH523 4.8 35.2 1.0
O B:VAL186 4.8 39.5 1.0
SD B:MET49 4.9 90.8 1.0
CG B:ASP187 4.9 40.2 1.0

Chlorine binding site 5 out of 5 in 7gj1

Go back to Chlorine Binding Sites List in 7gj1
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 Vla-Unk-82501C2C-1 (Mpro-P0153)


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 Vla-Unk-82501C2C-1 (Mpro-P0153) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:69.5
occ:0.80
 CL B:QJR403 0.0 69.5 0.8
C B:QJR403 1.7 67.5 0.8
C1 B:QJR403 2.7 66.6 0.8
C15 B:QJR403 2.7 67.8 0.8
C B:ARG188 2.9 56.7 1.0
O B:ARG188 2.9 56.5 1.0
N B:ARG188 3.1 49.9 1.0
CE B:MET49 3.2 90.5 1.0
CL1 B:QJR403 3.2 67.5 0.8
N B:GLN189 3.2 59.1 1.0
CA B:ARG188 3.4 53.8 1.0
C2 B:DMS404 3.5 100.9 1.0
CA B:GLN189 3.7 59.8 1.0
C B:ASP187 3.7 44.9 1.0
C2 B:QJR403 4.0 65.6 0.8
C14 B:QJR403 4.0 65.9 0.8
CA B:ASP187 4.3 42.2 1.0
O B:ASP187 4.4 46.6 1.0
CB B:GLN189 4.4 61.1 1.0
SD B:MET165 4.5 48.9 1.0
O B:VAL186 4.5 39.5 1.0
C3 B:QJR403 4.5 65.4 0.8
OE1 B:GLN189 4.7 65.9 1.0
NE2 B:GLN192 4.7 44.9 1.0
S B:DMS404 4.8 102.5 1.0
SD B:MET49 4.9 90.8 1.0
CB B:ARG188 4.9 55.9 1.0
C B:GLN189 5.0 61.3 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 01:36:43 2025

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