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Chlorine in PDB 7giz: 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 Edg-Med-5D232DE5-4 (Mpro-P0148)

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 Edg-Med-5D232DE5-4 (Mpro-P0148)

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 Edg-Med-5D232DE5-4 (Mpro-P0148):
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 Edg-Med-5D232DE5-4 (Mpro-P0148), PDB code: 7giz 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) 37.68 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.26, 98.39, 102.58, 90, 90, 90
R / Rfree (%) 23 / 27.5

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 Edg-Med-5D232DE5-4 (Mpro-P0148) (pdb code 7giz). 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 Edg-Med-5D232DE5-4 (Mpro-P0148), PDB code: 7giz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7giz

Go back to Chlorine Binding Sites List in 7giz
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 Edg-Med-5D232DE5-4 (Mpro-P0148)


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 Edg-Med-5D232DE5-4 (Mpro-P0148) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:50.6
occ:0.85
 CL A:PUU404 0.0 50.6 0.8
C17 A:PUU404 1.7 50.9 0.8
C16 A:PUU404 2.7 50.7 0.8
C18 A:PUU404 2.7 51.3 0.8
CB A:ASP187 3.4 38.0 1.0
CD2 A:HIS41 3.4 38.4 1.0
CA A:ASP187 3.4 38.7 1.0
SD A:MET165 3.7 54.8 1.0
C A:ASP187 3.8 40.6 1.0
CB A:MET165 3.8 34.8 1.0
O A:HIS164 3.9 33.3 1.0
C19 A:PUU404 4.0 51.5 0.8
C15 A:PUU404 4.0 50.5 0.8
NE2 A:HIS41 4.0 39.6 1.0
CG A:HIS41 4.1 37.7 1.0
CG A:MET165 4.1 40.0 1.0
O A:ASP187 4.2 41.4 1.0
N A:ARG188 4.3 41.6 1.0
C A:HIS164 4.3 32.7 1.0
CB A:HIS164 4.4 30.3 1.0
CB A:HIS41 4.5 36.6 1.0
C20 A:PUU404 4.5 51.4 0.8
CE A:MET49 4.6 69.5 1.0
O A:HOH555 4.6 30.3 1.0
N A:ASP187 4.7 38.5 1.0
O A:VAL186 4.7 39.3 1.0
CG A:ASP187 4.8 37.9 1.0
CA A:MET165 4.8 33.6 1.0
N A:MET165 4.8 32.7 1.0
CE A:MET165 4.8 53.3 1.0
CZ A:PHE181 4.9 34.3 1.0
CD2 A:HIS164 4.9 30.0 1.0
CE1 A:HIS41 4.9 39.8 1.0
CA A:HIS164 4.9 30.8 1.0
ND1 A:HIS41 5.0 39.5 1.0

Chlorine binding site 2 out of 4 in 7giz

Go back to Chlorine Binding Sites List in 7giz
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 Edg-Med-5D232DE5-4 (Mpro-P0148)


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 Edg-Med-5D232DE5-4 (Mpro-P0148) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:60.3
occ:1.00
 O A:GLN256 3.8 41.0 1.0
CA A:THR257 4.2 38.7 1.0
CG2 A:THR257 4.3 38.2 1.0
CA A:ILE213 4.3 38.3 1.0
CG1 A:ILE213 4.4 39.2 1.0
C A:GLN256 4.5 40.3 1.0
CB A:THR257 4.6 38.5 1.0
N A:THR257 4.7 39.4 1.0
CB A:ILE213 4.8 38.8 1.0
CG A:GLN256 4.8 46.4 1.0
O A:VAL212 4.9 35.8 1.0
N A:ILE213 4.9 36.6 1.0
O A:ILE213 5.0 40.8 1.0

Chlorine binding site 3 out of 4 in 7giz

Go back to Chlorine Binding Sites List in 7giz
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 Edg-Med-5D232DE5-4 (Mpro-P0148)


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 Edg-Med-5D232DE5-4 (Mpro-P0148) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:49.1
occ:0.70
 CL B:PUU403 0.0 49.1 0.7
C17 B:PUU403 1.7 49.1 0.7
C16 B:PUU403 2.7 49.0 0.7
C18 B:PUU403 2.7 49.4 0.7
CB B:ASP187 3.3 42.9 1.0
CA B:ASP187 3.3 44.5 1.0
CD2 B:HIS41 3.4 48.1 1.0
C B:ASP187 3.8 48.0 1.0
CB B:MET165 3.8 37.3 1.0
O B:HIS164 4.0 36.5 1.0
C19 B:PUU403 4.0 49.7 0.7
C15 B:PUU403 4.0 49.0 0.7
SD B:MET165 4.0 56.1 1.0
NE2 B:HIS41 4.0 49.1 1.0
CE B:MET49 4.1 91.2 1.0
CG B:HIS41 4.1 47.1 1.0
CG B:MET165 4.2 41.7 1.0
O B:ASP187 4.2 48.3 1.0
N B:ARG188 4.3 50.4 1.0
CB B:HIS164 4.3 33.3 1.0
C B:HIS164 4.3 35.7 1.0
C20 B:PUU403 4.5 49.8 0.7
CB B:HIS41 4.5 45.6 1.0
O B:HOH540 4.5 31.4 1.0
N B:ASP187 4.7 43.5 1.0
CG B:ASP187 4.7 41.4 1.0
N B:MET165 4.8 35.6 1.0
CA B:MET165 4.8 36.0 1.0
O B:VAL186 4.8 44.1 1.0
CE1 B:HIS41 4.9 49.2 1.0
CA B:HIS164 4.9 33.9 1.0
CD2 B:HIS164 5.0 33.9 1.0
ND1 B:HIS41 5.0 48.9 1.0
CZ B:PHE181 5.0 35.9 1.0

Chlorine binding site 4 out of 4 in 7giz

Go back to Chlorine Binding Sites List in 7giz
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 Edg-Med-5D232DE5-4 (Mpro-P0148)


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 Edg-Med-5D232DE5-4 (Mpro-P0148) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:62.0
occ:1.00
 CD B:PRO293 4.0 31.2 1.0
CG1 B:VAL202 4.0 30.2 1.0
OD1 B:ASN203 4.1 27.2 1.0
CB B:THR292 4.4 30.9 1.0
CG2 B:THR292 4.5 31.2 1.0
O B:HOH536 4.6 45.6 1.0
CG B:PRO293 4.7 32.9 1.0
CG2 B:VAL202 4.7 29.3 1.0
CD2 B:HIS246 4.9 45.4 1.0
CG B:GLN110 5.0 41.4 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 01:36:10 2025

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