Chlorine in PDB 7gm0: 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-BFD29AAC-1 (Mpro-P2070)

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-BFD29AAC-1 (Mpro-P2070)

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-BFD29AAC-1 (Mpro-P2070):
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-BFD29AAC-1 (Mpro-P2070), PDB code: 7gm0 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) 72.28 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.865, 100.18, 104.402, 90, 90, 90
R / Rfree (%) 21.7 / 25.1

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-BFD29AAC-1 (Mpro-P2070) (pdb code 7gm0). 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-BFD29AAC-1 (Mpro-P2070), PDB code: 7gm0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gm0

Go back to Chlorine Binding Sites List in 7gm0
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-BFD29AAC-1 (Mpro-P2070)


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-BFD29AAC-1 (Mpro-P2070) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:22.5
occ:1.00
 NE2 A:GLN110 3.2 25.7 1.0
N A:GLN107 3.2 22.7 1.0
CA A:ILE106 3.7 21.3 1.0
CB A:GLN110 3.9 21.3 1.0
CG A:GLN110 3.9 22.3 1.0
CB A:ILE106 3.9 21.6 1.0
C A:ILE106 4.0 22.4 1.0
CB A:GLN107 4.0 24.6 1.0
CD A:GLN110 4.0 25.4 1.0
CG A:GLN107 4.2 29.2 1.0
CA A:GLN107 4.2 23.0 1.0
CG2 A:ILE106 4.2 20.8 1.0
O A:GLN107 4.5 23.4 1.0
O A:ARG105 4.8 23.4 1.0
O A:HOH663 4.8 33.8 1.0
C A:GLN107 4.8 23.5 1.0
N A:ILE106 5.0 21.0 1.0

Chlorine binding site 2 out of 3 in 7gm0

Go back to Chlorine Binding Sites List in 7gm0
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-BFD29AAC-1 (Mpro-P2070)


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-BFD29AAC-1 (Mpro-P2070) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:33.0
occ:0.80
 CL A:RFF407 0.0 33.0 0.8
C13 A:RFF407 1.7 34.4 0.8
C12 A:RFF407 2.7 35.6 0.8
C14 A:RFF407 2.7 34.8 0.8
CB A:ASP187 3.4 31.7 1.0
CA A:ASP187 3.4 32.0 1.0
CD2 A:HIS41 3.5 29.7 1.0
O A:HIS164 3.7 25.3 1.0
CB A:MET165 3.8 27.9 1.0
C11 A:RFF407 4.0 36.4 0.8
C15 A:RFF407 4.0 35.4 0.8
CE A:MET49 4.0 45.3 1.0
C A:ASP187 4.0 33.0 1.0
NE2 A:HIS41 4.1 30.8 1.0
SD A:MET165 4.1 41.0 1.0
C A:HIS164 4.2 24.1 1.0
CG A:HIS41 4.2 27.9 1.0
CB A:HIS164 4.3 21.1 1.0
CG A:MET165 4.3 31.7 1.0
O A:HOH537 4.4 17.9 1.0
N A:ARG188 4.5 34.0 1.0
C10 A:RFF407 4.5 36.7 0.8
CB A:HIS41 4.6 25.2 1.0
O A:ASP187 4.6 32.9 1.0
N A:ASP187 4.7 31.8 1.0
N A:MET165 4.7 24.2 1.0
CA A:MET165 4.8 25.7 1.0
CA A:HIS164 4.8 22.1 1.0
CD2 A:HIS164 4.8 18.9 1.0
O A:VAL186 4.8 32.3 1.0
CZ A:PHE181 4.9 23.6 1.0
CG A:ASP187 4.9 31.3 1.0
CE1 A:HIS41 4.9 30.5 1.0
CG A:HIS164 5.0 19.6 1.0
ND1 A:HIS41 5.0 29.8 1.0

Chlorine binding site 3 out of 3 in 7gm0

Go back to Chlorine Binding Sites List in 7gm0
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-BFD29AAC-1 (Mpro-P2070)


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-BFD29AAC-1 (Mpro-P2070) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:37.1
occ:0.80
 CL B:RFF405 0.0 37.1 0.8
C13 B:RFF405 1.7 38.6 0.8
C12 B:RFF405 2.7 39.4 0.8
C14 B:RFF405 2.7 39.5 0.8
CB B:ASP187 3.4 31.6 1.0
CD2 B:HIS41 3.5 39.0 1.0
CA B:ASP187 3.5 31.4 1.0
O B:HIS164 3.7 25.8 1.0
CB B:MET165 3.8 28.8 1.0
C B:ASP187 4.0 34.6 1.0
C11 B:RFF405 4.0 40.4 0.8
NE2 B:HIS41 4.0 40.8 1.0
C15 B:RFF405 4.0 40.3 0.8
CB B:HIS164 4.1 22.9 1.0
CG B:HIS41 4.2 37.8 1.0
C B:HIS164 4.2 24.9 1.0
CG B:MET165 4.3 34.1 1.0
SD B:MET165 4.3 48.3 1.0
N B:ARG188 4.4 35.9 1.0
O B:HOH529 4.5 22.2 1.0
O B:ASP187 4.5 35.7 1.0
C10 B:RFF405 4.5 41.2 0.8
CB B:HIS41 4.6 33.8 1.0
CA B:HIS164 4.7 22.9 1.0
N B:MET165 4.7 25.2 1.0
CD2 B:HIS164 4.8 23.9 1.0
N B:ASP187 4.8 29.5 1.0
CE1 B:HIS41 4.8 40.9 1.0
CA B:MET165 4.8 26.6 1.0
CG B:ASP187 4.8 33.9 1.0
O B:VAL186 4.9 28.0 1.0
CZ B:PHE181 4.9 24.6 1.0
CG B:HIS164 4.9 23.4 1.0
ND1 B:HIS41 4.9 40.6 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: Mon Jul 29 21:57:09 2024

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