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Chlorine in PDB 7gj8: 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 Mat-Pos-FCE787C2-6 (Mpro-P0185)

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 Mat-Pos-FCE787C2-6 (Mpro-P0185)

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 Mat-Pos-FCE787C2-6 (Mpro-P0185):
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 Mat-Pos-FCE787C2-6 (Mpro-P0185), PDB code: 7gj8 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) 71.63 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.285, 98.863, 103.939, 90, 90, 90
R / Rfree (%) 22.1 / 26.7

Other elements in 7gj8:

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 Mat-Pos-FCE787C2-6 (Mpro-P0185) also contains other interesting chemical elements:

Fluorine (F) 4 atoms

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 Mat-Pos-FCE787C2-6 (Mpro-P0185) (pdb code 7gj8). 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 Mat-Pos-FCE787C2-6 (Mpro-P0185), PDB code: 7gj8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7gj8

Go back to Chlorine Binding Sites List in 7gj8
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 Mat-Pos-FCE787C2-6 (Mpro-P0185)


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 Mat-Pos-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:53.1
occ:0.90
 CL1 A:QKR404 0.0 53.1 0.9
C15 A:QKR404 1.7 52.5 0.9
C16 A:QKR404 2.7 51.1 0.9
C14 A:QKR404 2.7 53.2 0.9
CL A:QKR404 3.2 55.1 0.9
CD2 A:HIS41 3.4 38.3 1.0
CB A:ASP187 3.7 41.0 1.0
CA A:ASP187 3.7 41.6 1.0
CE A:MET49 3.8 67.8 1.0
CG A:HIS41 3.9 37.5 1.0
O A:HIS164 3.9 34.3 1.0
CB A:MET165 3.9 35.7 1.0
CE A:MET165 4.0 56.5 1.0
SD A:MET165 4.0 52.8 1.0
C11 A:QKR404 4.0 50.0 0.9
NE2 A:HIS41 4.0 39.0 1.0
C13 A:QKR404 4.0 52.0 0.9
C A:ASP187 4.1 43.5 1.0
CB A:HIS41 4.3 36.8 1.0
N A:ARG188 4.5 44.8 1.0
C12 A:QKR404 4.5 51.0 0.9
C A:HIS164 4.5 33.1 1.0
CG A:MET165 4.5 41.1 1.0
O A:ASP187 4.6 44.1 1.0
ND1 A:HIS41 4.6 39.0 1.0
CE1 A:HIS41 4.6 39.1 1.0
O A:HOH562 4.7 27.3 1.0
CB A:HIS164 4.7 30.9 1.0
N A:ASP187 5.0 41.3 1.0
O A:VAL186 5.0 41.6 1.0
CA A:MET165 5.0 34.5 1.0

Chlorine binding site 2 out of 4 in 7gj8

Go back to Chlorine Binding Sites List in 7gj8
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 Mat-Pos-FCE787C2-6 (Mpro-P0185)


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 Mat-Pos-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:55.1
occ:0.90
 CL A:QKR404 0.0 55.1 0.9
C14 A:QKR404 1.7 53.2 0.9
C13 A:QKR404 2.7 52.0 0.9
C15 A:QKR404 2.7 52.5 0.9
C A:ARG188 3.0 47.6 1.0
O A:ARG188 3.1 47.2 1.0
CE A:MET165 3.1 56.5 1.0
CL1 A:QKR404 3.2 53.1 0.9
N A:ARG188 3.2 44.8 1.0
CE A:MET49 3.2 67.8 1.0
N A:GLN189 3.4 49.1 1.0
CA A:ARG188 3.4 46.1 1.0
C A:ASP187 3.8 43.5 1.0
CA A:GLN189 4.0 51.7 1.0
C12 A:QKR404 4.0 51.0 0.9
C1 A:DMS403 4.0 73.8 1.0
C16 A:QKR404 4.0 51.1 0.9
CA A:ASP187 4.3 41.6 1.0
O A:VAL186 4.3 41.6 1.0
SD A:MET165 4.3 52.8 1.0
NE2 A:GLN189 4.5 63.3 1.0
C11 A:QKR404 4.5 50.0 0.9
CD A:GLN189 4.5 63.0 1.0
NE2 A:GLN192 4.5 52.5 1.0
OE1 A:GLN189 4.5 64.4 1.0
O A:ASP187 4.6 44.1 1.0
O A:DMS403 4.6 73.9 1.0
CB A:GLN189 4.7 53.8 1.0
SD A:MET49 4.9 69.9 1.0
CB A:ARG188 5.0 47.1 1.0

Chlorine binding site 3 out of 4 in 7gj8

Go back to Chlorine Binding Sites List in 7gj8
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 Mat-Pos-FCE787C2-6 (Mpro-P0185)


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 Mat-Pos-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:57.4
occ:0.83
 CL1 B:QKR403 0.0 57.4 0.8
C15 B:QKR403 1.7 57.6 0.8
C16 B:QKR403 2.7 57.2 0.8
C14 B:QKR403 2.7 58.3 0.8
CL B:QKR403 3.2 59.2 0.8
CD2 B:HIS41 3.3 44.0 1.0
CB B:ASP187 3.5 44.2 1.0
CA B:ASP187 3.5 43.9 1.0
CE B:MET49 3.8 94.8 1.0
CG B:HIS41 4.0 43.0 1.0
C11 B:QKR403 4.0 57.1 0.8
C13 B:QKR403 4.0 57.9 0.8
CB B:MET165 4.0 37.2 1.0
C B:ASP187 4.0 46.9 1.0
NE2 B:HIS41 4.1 45.2 1.0
O B:HIS164 4.1 35.8 1.0
SD B:MET165 4.1 56.6 1.0
CB B:HIS41 4.3 41.1 1.0
O B:ASP187 4.4 47.1 1.0
C12 B:QKR403 4.5 57.5 0.8
CG B:MET165 4.5 42.0 1.0
C B:HIS164 4.6 35.2 1.0
N B:ARG188 4.7 49.2 1.0
CB B:HIS164 4.8 33.9 1.0
O B:HOH529 4.8 36.0 1.0
N B:ASP187 4.8 42.2 1.0
O B:VAL186 4.8 41.4 1.0
CE1 B:HIS41 4.9 45.3 1.0
CG B:ASP187 4.9 46.8 1.0
ND1 B:HIS41 4.9 44.9 1.0
CE B:MET165 5.0 56.4 1.0

Chlorine binding site 4 out of 4 in 7gj8

Go back to Chlorine Binding Sites List in 7gj8
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 Mat-Pos-FCE787C2-6 (Mpro-P0185)


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 Mat-Pos-FCE787C2-6 (Mpro-P0185) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:59.2
occ:0.83
 CL B:QKR403 0.0 59.2 0.8
C14 B:QKR403 1.7 58.3 0.8
C13 B:QKR403 2.7 57.9 0.8
C15 B:QKR403 2.7 57.6 0.8
O B:ARG188 2.9 52.5 1.0
C B:ARG188 3.1 52.8 1.0
CL1 B:QKR403 3.2 57.4 0.8
CE B:MET49 3.3 94.8 1.0
N B:ARG188 3.3 49.2 1.0
N B:GLN189 3.6 54.1 1.0
C B:ASP187 3.6 46.9 1.0
CA B:ARG188 3.7 51.6 1.0
O B:HOH548 3.9 45.1 1.0
CA B:GLN189 4.0 55.4 1.0
C12 B:QKR403 4.0 57.5 0.8
C16 B:QKR403 4.0 57.2 0.8
CA B:ASP187 4.1 43.9 1.0
O B:VAL186 4.2 41.4 1.0
O B:ASP187 4.2 47.1 1.0
CE B:MET165 4.3 56.4 1.0
OE1 B:GLN189 4.4 68.6 1.0
NE2 B:GLN192 4.5 49.2 1.0
SD B:MET165 4.5 56.6 1.0
C11 B:QKR403 4.5 57.1 0.8
CB B:GLN189 4.7 57.2 1.0
CB B:ASP187 5.0 44.2 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 01:37:49 2025

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