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Chlorine in PDB 7ght: 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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)

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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)

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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019):
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019), PDB code: 7ght 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) 71.64 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.38, 99.13, 103.66, 90, 90, 90
R / Rfree (%) 22.5 / 25.7

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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) (pdb code 7ght). 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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019), PDB code: 7ght:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7ght

Go back to Chlorine Binding Sites List in 7ght
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)


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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:39.0
occ:1.00
 CL A:OWC404 0.0 39.0 1.0
C A:OWC404 1.7 38.2 1.0
C5 A:OWC404 2.7 37.4 1.0
C1 A:OWC404 2.7 38.0 1.0
CB A:ASP187 3.4 31.9 1.0
CA A:ASP187 3.4 33.0 1.0
CD2 A:HIS41 3.5 35.2 1.0
O A:HIS164 3.6 29.6 1.0
CB A:MET165 3.7 32.0 1.0
SD A:MET165 3.8 48.5 1.0
CG A:MET165 3.9 37.1 1.0
NE2 A:HIS41 3.9 37.0 1.0
CB A:HIS164 4.0 26.2 1.0
C2 A:OWC404 4.0 37.7 1.0
C4 A:OWC404 4.0 37.0 1.0
C A:HIS164 4.0 28.5 1.0
C A:ASP187 4.1 35.1 1.0
CE A:MET49 4.3 49.1 1.0
CG A:HIS41 4.3 33.7 1.0
O A:HOH535 4.3 25.8 1.0
CZ A:PHE181 4.4 28.4 1.0
C3 A:OWC404 4.5 37.5 1.0
N A:ARG188 4.5 36.6 1.0
N A:MET165 4.5 28.8 1.0
CA A:HIS164 4.6 26.6 1.0
N A:ASP187 4.6 32.5 1.0
CA A:MET165 4.6 29.8 1.0
O A:VAL186 4.6 32.5 1.0
CD2 A:HIS164 4.7 26.2 1.0
O A:ASP187 4.7 35.8 1.0
CG A:HIS164 4.7 26.0 1.0
CG A:ASP187 4.8 32.2 1.0
CB A:HIS41 4.9 31.4 1.0
CE1 A:HIS41 4.9 36.3 1.0

Chlorine binding site 2 out of 5 in 7ght

Go back to Chlorine Binding Sites List in 7ght
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)


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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:26.2
occ:1.00
 N A:GLN107 3.1 27.6 1.0
NE2 A:GLN110 3.2 29.2 1.0
CA A:ILE106 3.6 27.3 1.0
CB A:ILE106 3.8 27.7 1.0
CB A:GLN110 3.8 26.0 1.0
CG A:GLN110 3.8 26.7 1.0
C A:ILE106 3.8 27.8 1.0
CB A:GLN107 3.9 30.0 1.0
CG A:GLN107 4.0 33.7 1.0
CD A:GLN110 4.0 29.7 1.0
CG2 A:ILE106 4.1 27.7 1.0
CA A:GLN107 4.1 27.8 1.0
O A:GLN107 4.5 27.5 1.0
O A:ARG105 4.7 28.1 1.0
O A:HOH670 4.7 34.1 1.0
C A:GLN107 4.8 28.1 1.0
N A:ILE106 4.9 27.0 1.0

Chlorine binding site 3 out of 5 in 7ght

Go back to Chlorine Binding Sites List in 7ght
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)


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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:39.6
occ:1.00
 CL B:OWC403 0.0 39.6 1.0
C B:OWC403 1.7 39.5 1.0
C1 B:OWC403 2.7 39.9 1.0
C5 B:OWC403 2.7 39.7 1.0
CB B:ASP187 3.4 32.6 1.0
CD2 B:HIS41 3.5 39.2 1.0
CA B:ASP187 3.5 32.4 1.0
CB B:MET165 3.7 32.3 1.0
O B:HIS164 3.7 29.2 1.0
NE2 B:HIS41 4.0 41.1 1.0
C2 B:OWC403 4.0 40.4 1.0
CB B:HIS164 4.0 27.3 1.0
C4 B:OWC403 4.0 39.8 1.0
C B:HIS164 4.1 28.6 1.0
C B:ASP187 4.2 34.7 1.0
CG B:HIS41 4.3 38.4 1.0
CG B:MET165 4.4 37.4 1.0
SD B:MET165 4.4 50.4 1.0
CE B:MET49 4.4 49.3 1.0
O B:HOH539 4.5 26.4 1.0
C3 B:OWC403 4.5 40.4 1.0
CE B:MET165 4.5 46.1 1.0
N B:ARG188 4.5 35.9 1.0
N B:MET165 4.6 28.5 1.0
CZ B:PHE181 4.6 28.2 1.0
CA B:HIS164 4.6 27.2 1.0
CA B:MET165 4.6 30.0 1.0
N B:ASP187 4.7 31.2 1.0
O B:VAL186 4.7 31.5 1.0
CD2 B:HIS164 4.7 29.9 1.0
CG B:HIS164 4.8 28.8 1.0
O B:ASP187 4.8 35.0 1.0
CG B:ASP187 4.9 35.3 1.0
CB B:HIS41 4.9 35.6 1.0
CE1 B:HIS41 4.9 41.3 1.0

Chlorine binding site 4 out of 5 in 7ght

Go back to Chlorine Binding Sites List in 7ght
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)


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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl408

b:44.6
occ:1.00
 O B:PRO52 3.4 42.1 1.0
N B:TYR54 3.7 40.2 1.0
CA B:ASN53 3.9 41.3 1.0
CD2 B:TYR54 4.2 37.8 1.0
C B:ASN53 4.3 40.6 1.0
C B:PRO52 4.3 42.0 1.0
N B:ASN53 4.6 41.5 1.0
CB B:TYR54 4.6 39.0 1.0
OD1 B:ASN53 4.7 47.9 1.0
CA B:TYR54 4.8 40.1 1.0
CG B:ASN53 4.9 46.8 1.0
CB B:ASN53 4.9 43.1 1.0
CG B:TYR54 4.9 38.0 1.0
NH2 B:ARG40 4.9 30.2 1.0

Chlorine binding site 5 out of 5 in 7ght

Go back to Chlorine Binding Sites List in 7ght
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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019)


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 Pet-Unk-C9C1E0D8-3 (Mpro-P0019) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:76.3
occ:1.00
 O B:HOH569 3.9 34.6 1.0
O B:LEU271 4.1 34.6 1.0
O B:HOH561 4.1 45.2 1.0
CA B:GLY275 4.3 40.3 1.0
CD1 B:LEU287 4.4 31.2 1.0
CG B:LEU287 4.4 30.8 1.0
O B:HOH530 4.5 38.6 1.0
O B:HOH631 4.6 47.1 1.0
CG B:MET276 4.8 45.8 1.0
O B:ALA285 4.9 31.9 1.0
C B:GLY275 4.9 40.2 1.0
N B:MET276 4.9 40.6 1.0
O B:HOH522 5.0 45.9 1.0
C B:LEU271 5.0 34.2 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 01:29:06 2025

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