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Chlorine in PDB 7gmc: 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-5CD9EA36-17 (Mpro-P2147)

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-5CD9EA36-17 (Mpro-P2147)

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-5CD9EA36-17 (Mpro-P2147):
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-5CD9EA36-17 (Mpro-P2147), PDB code: 7gmc 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) 56.86 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.803, 100.6, 104.391, 90, 90, 90
R / Rfree (%) 21.8 / 23.8

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-5CD9EA36-17 (Mpro-P2147) (pdb code 7gmc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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-5CD9EA36-17 (Mpro-P2147), PDB code: 7gmc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gmc

Go back to Chlorine Binding Sites List in 7gmc
Chlorine binding site 1 out of 3 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-5CD9EA36-17 (Mpro-P2147)


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-5CD9EA36-17 (Mpro-P2147) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:23.7
occ:1.00
 NE2 A:GLN110 3.2 26.6 1.0
N A:GLN107 3.3 20.7 1.0
CA A:ILE106 3.7 19.4 1.0
CG A:GLN110 3.8 22.0 1.0
CB A:GLN110 3.8 19.4 1.0
CB A:ILE106 3.9 19.6 1.0
C A:ILE106 3.9 20.3 1.0
CD A:GLN110 4.0 25.8 1.0
CB A:GLN107 4.1 22.8 1.0
CG A:GLN107 4.1 26.8 1.0
CG2 A:ILE106 4.2 19.4 1.0
CA A:GLN107 4.2 21.4 1.0
O A:GLN107 4.6 21.6 1.0
O A:ARG105 4.8 21.9 1.0
C A:GLN107 4.9 21.7 1.0
O A:HOH666 4.9 30.0 1.0
N A:ILE106 5.0 18.8 1.0

Chlorine binding site 2 out of 3 in 7gmc

Go back to Chlorine Binding Sites List in 7gmc
Chlorine binding site 2 out of 3 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-5CD9EA36-17 (Mpro-P2147)


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-5CD9EA36-17 (Mpro-P2147) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.7
occ:0.74
 CL A:RIY406 0.0 28.7 0.7
C16 A:RIY406 1.7 30.1 0.7
C17 A:RIY406 2.7 31.2 0.7
C15 A:RIY406 2.7 30.5 0.7
CD2 A:HIS41 3.5 28.8 1.0
CB A:ASP187 3.6 27.3 1.0
CA A:ASP187 3.6 28.1 1.0
O A:HIS164 3.7 23.3 1.0
CB A:MET165 3.8 26.1 1.0
CE A:MET49 3.9 47.7 1.0
SD A:MET165 4.0 39.9 1.0
C18 A:RIY406 4.0 31.9 0.7
C14 A:RIY406 4.0 31.1 0.7
C A:ASP187 4.0 29.8 1.0
NE2 A:HIS41 4.1 29.8 1.0
CG A:HIS41 4.1 26.7 1.0
C A:HIS164 4.3 22.2 1.0
CG A:MET165 4.3 30.3 1.0
N A:ARG188 4.4 31.4 1.0
CB A:HIS41 4.5 23.8 1.0
CB A:HIS164 4.5 19.0 1.0
C19 A:RIY406 4.5 32.4 0.7
O A:ASP187 4.6 29.3 1.0
O A:HOH522 4.7 19.4 1.0
CA A:MET165 4.8 24.2 1.0
CE1 A:HIS41 4.8 29.4 1.0
N A:MET165 4.8 22.7 1.0
N A:ASP187 4.9 28.4 1.0
ND1 A:HIS41 4.9 28.7 1.0
O A:VAL186 4.9 29.7 1.0
CA A:HIS164 5.0 19.6 1.0
CG A:ASP187 5.0 27.6 1.0

Chlorine binding site 3 out of 3 in 7gmc

Go back to Chlorine Binding Sites List in 7gmc
Chlorine binding site 3 out of 3 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-5CD9EA36-17 (Mpro-P2147)


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-5CD9EA36-17 (Mpro-P2147) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:34.2
occ:0.74
 CL B:RIY405 0.0 34.2 0.7
C16 B:RIY405 1.7 34.6 0.7
C17 B:RIY405 2.7 34.9 0.7
C15 B:RIY405 2.7 34.8 0.7
CD2 B:HIS41 3.4 37.0 1.0
CB B:ASP187 3.5 33.0 1.0
CA B:ASP187 3.5 32.3 1.0
O B:HIS164 3.7 24.6 1.0
CB B:MET165 3.8 27.0 1.0
C B:ASP187 3.9 35.9 1.0
SD B:MET165 3.9 45.6 1.0
C18 B:RIY405 4.0 35.3 0.7
C14 B:RIY405 4.0 35.1 0.7
NE2 B:HIS41 4.0 38.6 1.0
N B:ARG188 4.1 38.2 1.0
CG B:HIS41 4.1 35.7 1.0
C B:HIS164 4.2 23.4 1.0
O B:HOH604 4.2 56.5 1.0
CB B:HIS164 4.3 21.1 1.0
CG B:MET165 4.3 31.7 1.0
CB B:HIS41 4.5 32.5 1.0
C19 B:RIY405 4.5 35.7 0.7
O B:ASP187 4.5 36.6 1.0
O B:HOH546 4.6 19.5 1.0
N B:MET165 4.8 23.8 1.0
CA B:MET165 4.8 25.3 1.0
N B:ASP187 4.8 29.9 1.0
CA B:HIS164 4.8 21.4 1.0
CE1 B:HIS41 4.8 38.6 1.0
O B:VAL186 4.8 29.6 1.0
CD2 B:HIS164 4.9 22.7 1.0
ND1 B:HIS41 4.9 38.2 1.0
CG B:ASP187 4.9 33.8 1.0
CZ B:PHE181 5.0 21.8 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 01:55:23 2025

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