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Chlorine in PDB 7gm8: 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 Edj-Med-7889E8DA-3 (Mpro-P2101)

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 Edj-Med-7889E8DA-3 (Mpro-P2101)

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 Edj-Med-7889E8DA-3 (Mpro-P2101):
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 Edj-Med-7889E8DA-3 (Mpro-P2101), PDB code: 7gm8 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) 34.00 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.994, 100.976, 104.652, 90, 90, 90
R / Rfree (%) 21.6 / 24.4

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 Edj-Med-7889E8DA-3 (Mpro-P2101) (pdb code 7gm8). 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 Edj-Med-7889E8DA-3 (Mpro-P2101), PDB code: 7gm8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gm8

Go back to Chlorine Binding Sites List in 7gm8
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 Edj-Med-7889E8DA-3 (Mpro-P2101)


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 Edj-Med-7889E8DA-3 (Mpro-P2101) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:26.5
occ:1.00
 NE2 A:GLN110 3.2 31.3 1.0
N A:GLN107 3.3 23.4 1.0
CA A:ILE106 3.7 22.5 1.0
CG A:GLN110 3.8 25.3 1.0
CB A:GLN110 3.8 21.6 1.0
CB A:ILE106 3.9 22.1 1.0
CD A:GLN110 4.0 30.4 1.0
C A:ILE106 4.0 23.1 1.0
CB A:GLN107 4.1 26.4 1.0
CG A:GLN107 4.2 31.1 1.0
CG2 A:ILE106 4.2 21.9 1.0
CA A:GLN107 4.3 24.2 1.0
O A:GLN107 4.5 24.2 1.0
O A:ARG105 4.8 24.0 1.0
O A:HOH725 4.9 32.1 1.0
C A:GLN107 4.9 24.6 1.0
N A:ILE106 5.0 22.5 1.0

Chlorine binding site 2 out of 3 in 7gm8

Go back to Chlorine Binding Sites List in 7gm8
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 Edj-Med-7889E8DA-3 (Mpro-P2101)


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 Edj-Med-7889E8DA-3 (Mpro-P2101) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:33.2
occ:0.80
 CL1 A:RI6407 0.0 33.2 0.8
C17 A:RI6407 1.7 33.7 0.8
C16 A:RI6407 2.7 33.8 0.8
C18 A:RI6407 2.7 34.3 0.8
CA A:ASP187 3.5 28.6 1.0
CD2 A:HIS41 3.5 27.9 1.0
CB A:ASP187 3.5 27.9 1.0
O A:HIS164 3.7 25.2 1.0
CB A:MET165 3.8 27.6 1.0
SD A:MET165 3.8 40.2 1.0
C19 A:RI6407 4.0 34.7 0.8
CE A:MET49 4.0 44.7 1.0
C15 A:RI6407 4.0 34.3 0.8
C A:ASP187 4.0 30.2 1.0
NE2 A:HIS41 4.1 28.5 1.0
CG A:MET165 4.2 31.2 1.0
CG A:HIS41 4.2 26.2 1.0
C A:HIS164 4.2 23.9 1.0
CB A:HIS164 4.4 20.8 1.0
N A:ARG188 4.5 31.7 1.0
C20 A:RI6407 4.5 35.1 0.8
O A:HOH531 4.6 17.3 1.0
O A:ASP187 4.6 29.8 1.0
CB A:HIS41 4.6 24.3 1.0
CA A:MET165 4.8 25.8 1.0
N A:MET165 4.8 24.2 1.0
N A:ASP187 4.8 28.7 1.0
O A:VAL186 4.9 29.1 1.0
CA A:HIS164 4.9 21.7 1.0
CE1 A:HIS41 4.9 28.2 1.0
CG A:ASP187 5.0 29.8 1.0
CZ A:PHE181 5.0 22.7 1.0
ND1 A:HIS41 5.0 27.7 1.0

Chlorine binding site 3 out of 3 in 7gm8

Go back to Chlorine Binding Sites List in 7gm8
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 Edj-Med-7889E8DA-3 (Mpro-P2101)


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 Edj-Med-7889E8DA-3 (Mpro-P2101) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:38.6
occ:0.80
 CL A:RI6407 0.0 38.6 0.8
C11 A:RI6407 1.7 36.4 0.8
C10 A:RI6407 2.7 34.9 0.8
C12 A:RI6407 2.7 35.2 0.8
O B:HOH598 3.1 31.3 1.0
O B:HOH698 3.4 42.1 1.0
C13 A:RI6407 4.0 34.4 0.8
C9 A:RI6407 4.0 34.0 0.8
OE2 A:GLU166 4.2 37.0 1.0
N B:SER1 4.5 33.7 1.0
C14 A:RI6407 4.5 33.7 0.8
N A:ASN142 4.5 32.1 1.0
OE1 A:GLU166 4.7 35.2 1.0
CD A:GLU166 4.7 35.8 1.0
C A:RI6407 4.9 39.0 0.8
CA A:LEU141 4.9 31.6 1.0
OG B:SER1 5.0 38.8 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: Mon Jul 29 21:59:49 2024

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