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Chlorine in PDB 7git: 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-FCE787C2-5 (Mpro-P0129)

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-FCE787C2-5 (Mpro-P0129)

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-FCE787C2-5 (Mpro-P0129):
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-FCE787C2-5 (Mpro-P0129), PDB code: 7git 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) 71.25 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.19, 98.44, 103.25, 90, 90, 90
R / Rfree (%) 22.7 / 26.9

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-FCE787C2-5 (Mpro-P0129) (pdb code 7git). 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-FCE787C2-5 (Mpro-P0129), PDB code: 7git:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7git

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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-FCE787C2-5 (Mpro-P0129)


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-FCE787C2-5 (Mpro-P0129) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:59.8
occ:1.00
 CL1 A:QIT404 0.0 59.8 1.0
C16 A:QIT404 1.7 59.1 1.0
C17 A:QIT404 2.7 58.1 1.0
C15 A:QIT404 2.7 59.4 1.0
CD2 A:HIS41 3.1 42.5 1.0
CL A:QIT404 3.2 60.0 1.0
CG A:HIS41 3.6 41.7 1.0
CB A:ASP187 3.7 42.6 1.0
NE2 A:HIS41 3.8 44.1 1.0
O A:HIS164 3.8 32.8 1.0
CA A:ASP187 3.9 42.2 1.0
CB A:MET165 4.0 34.8 1.0
SD A:MET165 4.0 47.8 1.0
C14 A:QIT404 4.0 58.8 1.0
C12 A:QIT404 4.0 57.4 1.0
CB A:HIS41 4.0 39.2 1.0
C A:ASP187 4.2 44.0 1.0
O A:ASP187 4.3 44.3 1.0
ND1 A:HIS41 4.4 43.7 1.0
CG A:MET165 4.5 37.4 1.0
CE1 A:HIS41 4.5 44.1 1.0
C13 A:QIT404 4.5 58.0 1.0
C A:HIS164 4.5 32.6 1.0
CE A:MET49 4.7 79.1 1.0
O A:HOH526 4.7 30.7 1.0
CB A:HIS164 4.8 30.2 1.0
N A:ARG188 4.9 45.2 1.0
CA A:MET165 5.0 34.5 1.0

Chlorine binding site 2 out of 4 in 7git

Go back to Chlorine Binding Sites List in 7git
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-FCE787C2-5 (Mpro-P0129)


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-FCE787C2-5 (Mpro-P0129) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:60.0
occ:1.00
 CL A:QIT404 0.0 60.0 1.0
C15 A:QIT404 1.7 59.4 1.0
C14 A:QIT404 2.7 58.8 1.0
C16 A:QIT404 2.7 59.1 1.0
O A:ARG188 2.9 48.3 1.0
C A:ARG188 2.9 48.6 1.0
CL1 A:QIT404 3.2 59.8 1.0
N A:ARG188 3.2 45.2 1.0
N A:GLN189 3.4 50.6 1.0
C A:ASP187 3.5 44.0 1.0
CA A:ARG188 3.6 47.2 1.0
SD A:MET165 3.8 47.8 1.0
CA A:GLN189 3.8 53.4 1.0
C13 A:QIT404 4.0 58.0 1.0
C17 A:QIT404 4.0 58.1 1.0
CA A:ASP187 4.0 42.2 1.0
O A:ASP187 4.0 44.3 1.0
C1 A:DMS403 4.1 61.1 1.0
O A:VAL186 4.3 41.2 1.0
O A:DMS403 4.4 61.4 1.0
CG A:GLN189 4.4 63.2 1.0
C12 A:QIT404 4.5 57.4 1.0
CB A:GLN189 4.6 56.7 1.0
NE2 A:GLN192 4.7 59.8 1.0
CE A:MET49 4.7 79.1 1.0
NE2 A:GLN189 4.7 71.7 1.0
CB A:MET165 4.9 34.8 1.0
CB A:ASP187 4.9 42.6 1.0
CD A:GLN189 4.9 71.0 1.0
S A:DMS403 5.0 61.3 1.0

Chlorine binding site 3 out of 4 in 7git

Go back to Chlorine Binding Sites List in 7git
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-FCE787C2-5 (Mpro-P0129)


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-FCE787C2-5 (Mpro-P0129) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:77.3
occ:1.00
 CL1 B:QIT404 0.0 77.3 1.0
C16 B:QIT404 1.7 77.0 1.0
C17 B:QIT404 2.7 76.2 1.0
C15 B:QIT404 2.7 77.3 1.0
CL B:QIT404 3.2 77.9 1.0
CD2 B:HIS41 3.3 42.3 1.0
CE B:MET49 3.6 91.7 1.0
CB B:ASP187 3.7 44.4 1.0
CA B:ASP187 3.8 45.4 1.0
CG B:HIS41 3.9 41.6 1.0
SD B:MET165 3.9 52.5 1.0
CB B:MET165 4.0 36.1 1.0
NE2 B:HIS41 4.0 43.4 1.0
C12 B:QIT404 4.0 75.5 1.0
C14 B:QIT404 4.0 76.8 1.0
O B:HIS164 4.1 35.4 1.0
C B:ASP187 4.2 48.5 1.0
CB B:HIS41 4.2 40.0 1.0
CG B:MET165 4.5 40.6 1.0
O B:ASP187 4.5 48.5 1.0
C13 B:QIT404 4.5 76.2 1.0
O B:HOH531 4.6 32.0 1.0
C B:HIS164 4.6 34.5 1.0
N B:ARG188 4.7 51.4 1.0
ND1 B:HIS41 4.7 43.0 1.0
CE1 B:HIS41 4.7 43.5 1.0
SD B:MET49 4.8 93.2 1.0
CB B:HIS164 4.9 32.5 1.0

Chlorine binding site 4 out of 4 in 7git

Go back to Chlorine Binding Sites List in 7git
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-FCE787C2-5 (Mpro-P0129)


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-FCE787C2-5 (Mpro-P0129) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:77.9
occ:1.00
 CL B:QIT404 0.0 77.9 1.0
C15 B:QIT404 1.7 77.3 1.0
C14 B:QIT404 2.7 76.8 1.0
C16 B:QIT404 2.7 77.0 1.0
O B:ARG188 2.9 57.4 1.0
C B:ARG188 3.1 57.2 1.0
CL1 B:QIT404 3.2 77.3 1.0
N B:ARG188 3.3 51.4 1.0
C2 B:DMS405 3.4 76.0 1.0
CE B:MET49 3.5 91.7 1.0
N B:GLN189 3.5 58.6 1.0
CA B:ARG188 3.7 54.6 1.0
C B:ASP187 3.7 48.5 1.0
SD B:MET165 3.8 52.5 1.0
CA B:GLN189 3.9 60.1 1.0
C13 B:QIT404 4.0 76.2 1.0
C17 B:QIT404 4.0 76.2 1.0
O B:DMS405 4.0 75.9 1.0
CA B:ASP187 4.1 45.4 1.0
O B:VAL186 4.2 43.9 1.0
S B:DMS405 4.4 75.9 1.0
O B:ASP187 4.5 48.5 1.0
C12 B:QIT404 4.5 75.5 1.0
NE2 B:GLN192 4.5 55.2 1.0
OE1 B:GLN189 4.7 75.7 1.0
CB B:GLN189 4.7 62.7 1.0
CB B:MET165 4.9 36.1 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 01:35:08 2025

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