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Chlorine in PDB 7ghz: 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 Mic-Unk-91ACBA05-6 (Mpro-P0033)

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 Mic-Unk-91ACBA05-6 (Mpro-P0033)

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 Mic-Unk-91ACBA05-6 (Mpro-P0033):
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 Mic-Unk-91ACBA05-6 (Mpro-P0033), PDB code: 7ghz 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) 71.47 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.337, 98.963, 103.315, 90, 90, 90
R / Rfree (%) 22.4 / 25.4

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 Mic-Unk-91ACBA05-6 (Mpro-P0033) (pdb code 7ghz). 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 Mic-Unk-91ACBA05-6 (Mpro-P0033), PDB code: 7ghz:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7ghz

Go back to Chlorine Binding Sites List in 7ghz
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 Mic-Unk-91ACBA05-6 (Mpro-P0033)


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 Mic-Unk-91ACBA05-6 (Mpro-P0033) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.5
occ:1.00
 CL A:PJX403 0.0 41.5 1.0
C16 A:PJX403 1.7 41.2 1.0
C15 A:PJX403 2.7 40.5 1.0
C17 A:PJX403 2.7 41.7 1.0
CD2 A:HIS41 3.4 31.9 1.0
CB A:ASP187 3.5 29.7 1.0
CA A:ASP187 3.5 30.6 1.0
CB A:MET165 3.8 30.9 1.0
O A:HIS164 3.8 27.6 1.0
SD A:MET165 3.9 45.5 1.0
C A:ASP187 3.9 32.7 1.0
NE2 A:HIS41 4.0 33.5 1.0
CE A:MET49 4.0 51.1 1.0
C18 A:PJX403 4.0 41.8 1.0
C14 A:PJX403 4.0 40.3 1.0
CG A:HIS41 4.2 31.2 1.0
C A:HIS164 4.3 27.1 1.0
CG A:MET165 4.3 34.7 1.0
CB A:HIS164 4.3 24.4 1.0
O A:ASP187 4.4 33.5 1.0
CE A:MET165 4.4 42.7 1.0
N A:ARG188 4.5 34.1 1.0
O A:HOH555 4.5 22.6 1.0
C19 A:PJX403 4.5 41.7 1.0
CB A:HIS41 4.6 29.8 1.0
N A:ASP187 4.8 30.6 1.0
CA A:MET165 4.8 29.2 1.0
N A:MET165 4.8 27.7 1.0
O A:VAL186 4.8 29.7 1.0
CE1 A:HIS41 4.8 33.6 1.0
CA A:HIS164 4.9 25.1 1.0
CG A:ASP187 4.9 29.2 1.0
CD2 A:HIS164 4.9 24.7 1.0
ND1 A:HIS41 5.0 33.2 1.0
CZ A:PHE181 5.0 28.2 1.0

Chlorine binding site 2 out of 5 in 7ghz

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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 Mic-Unk-91ACBA05-6 (Mpro-P0033)


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 Mic-Unk-91ACBA05-6 (Mpro-P0033) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl412

b:20.9
occ:1.00
 N A:GLN107 3.1 25.5 1.0
NE2 A:GLN110 3.2 25.5 1.0
CA A:ILE106 3.6 24.6 1.0
CB A:ILE106 3.8 25.1 1.0
CB A:GLN110 3.8 23.4 1.0
CG A:GLN110 3.8 24.1 1.0
C A:ILE106 3.9 25.1 1.0
CB A:GLN107 4.0 28.7 1.0
CD A:GLN110 4.0 26.7 1.0
CA A:GLN107 4.1 26.1 1.0
CG2 A:ILE106 4.2 25.2 1.0
CG A:GLN107 4.2 34.1 1.0
O A:GLN107 4.4 25.6 1.0
O A:HOH693 4.6 31.8 1.0
C A:GLN107 4.8 25.9 1.0
O A:ARG105 4.8 27.6 1.0
N A:ILE106 4.9 24.8 1.0

Chlorine binding site 3 out of 5 in 7ghz

Go back to Chlorine Binding Sites List in 7ghz
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 Mic-Unk-91ACBA05-6 (Mpro-P0033)


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 Mic-Unk-91ACBA05-6 (Mpro-P0033) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:42.1
occ:1.00
 CL B:PJX403 0.0 42.1 1.0
C16 B:PJX403 1.7 41.8 1.0
C15 B:PJX403 2.7 41.6 1.0
C17 B:PJX403 2.7 41.9 1.0
CB B:ASP187 3.4 29.5 1.0
CA B:ASP187 3.4 30.6 1.0
CD2 B:HIS41 3.6 35.5 1.0
CB B:MET165 3.8 28.3 1.0
SD B:MET165 3.8 50.4 1.0
O B:HIS164 3.9 27.6 1.0
C B:ASP187 3.9 32.3 1.0
C18 B:PJX403 4.0 42.1 1.0
C14 B:PJX403 4.0 41.6 1.0
CE B:MET49 4.0 45.8 1.0
NE2 B:HIS41 4.2 37.4 1.0
N B:ARG188 4.2 33.7 1.0
CG B:MET165 4.2 33.8 1.0
CE B:MET165 4.3 47.4 1.0
C B:HIS164 4.3 25.9 1.0
CB B:HIS164 4.3 24.0 1.0
CG B:HIS41 4.4 34.4 1.0
C19 B:PJX403 4.5 42.2 1.0
O B:ASP187 4.5 32.4 1.0
O B:HOH547 4.6 24.4 1.0
O B:VAL186 4.6 30.3 1.0
N B:ASP187 4.6 29.8 1.0
CA B:MET165 4.8 26.8 1.0
N B:MET165 4.8 25.8 1.0
CB B:HIS41 4.8 31.5 1.0
CG B:ASP187 4.8 31.6 1.0
CZ B:PHE181 4.9 26.1 1.0
CA B:HIS164 4.9 24.2 1.0
CD2 B:HIS164 4.9 24.2 1.0

Chlorine binding site 4 out of 5 in 7ghz

Go back to Chlorine Binding Sites List in 7ghz
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 Mic-Unk-91ACBA05-6 (Mpro-P0033)


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 Mic-Unk-91ACBA05-6 (Mpro-P0033) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl412

b:62.9
occ:1.00
 CG B:PRO252 3.9 43.1 1.0
O B:ILE249 3.9 39.2 1.0
CD1 B:PHE294 4.0 38.9 1.0
CE1 B:PHE294 4.0 40.2 1.0
CG2 B:VAL297 4.1 32.6 1.0
CB B:PRO252 4.4 42.2 1.0
CD B:PRO252 4.4 41.5 1.0
CB B:VAL297 4.7 32.0 1.0
O B:PRO293 4.8 27.2 1.0
CZ B:PHE294 4.9 40.0 1.0
CG B:PHE294 4.9 36.3 1.0
CG1 B:VAL297 4.9 32.9 1.0
CA B:PHE294 5.0 30.5 1.0
C B:PRO293 5.0 27.8 1.0

Chlorine binding site 5 out of 5 in 7ghz

Go back to Chlorine Binding Sites List in 7ghz
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 Mic-Unk-91ACBA05-6 (Mpro-P0033)


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 Mic-Unk-91ACBA05-6 (Mpro-P0033) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:71.2
occ:1.00
 O B:HOH582 3.6 35.2 1.0
O B:HOH589 4.1 46.1 1.0
CG B:LEU287 4.4 29.3 1.0
O B:HOH544 4.4 36.7 1.0
O B:LEU271 4.4 33.2 1.0
CD1 B:LEU287 4.5 30.3 1.0
O B:ALA285 4.6 31.6 1.0
CA B:GLY275 4.6 38.3 1.0
O B:HOH523 4.7 45.5 1.0
CG B:MET276 4.7 44.1 1.0
O B:HOH671 4.8 37.4 1.0
N B:MET276 5.0 38.7 1.0
N B:LEU287 5.0 27.5 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 01:30:12 2025

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