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Chlorine in PDB 7gls: 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-BFB445D4-2 (Mpro-P2011)

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-BFB445D4-2 (Mpro-P2011)

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-BFB445D4-2 (Mpro-P2011):
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-BFB445D4-2 (Mpro-P2011), PDB code: 7gls 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) 72.31 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.941, 100.202, 104.454, 90, 90, 90
R / Rfree (%) 22.7 / 26.1

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-BFB445D4-2 (Mpro-P2011) (pdb code 7gls). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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-BFB445D4-2 (Mpro-P2011), PDB code: 7gls:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gls

Go back to Chlorine Binding Sites List in 7gls
Chlorine binding site 1 out of 2 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-BFB445D4-2 (Mpro-P2011)


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-BFB445D4-2 (Mpro-P2011) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:22.4
occ:1.00
 NE2 A:GLN110 3.2 22.5 1.0
N A:GLN107 3.3 21.8 1.0
CA A:ILE106 3.8 20.5 1.0
CG A:GLN110 3.8 20.1 1.0
CB A:GLN110 3.9 19.8 1.0
CB A:ILE106 3.9 20.1 1.0
CD A:GLN110 4.0 21.6 1.0
C A:ILE106 4.0 21.6 1.0
CB A:GLN107 4.0 24.7 1.0
CG A:GLN107 4.2 29.6 1.0
CA A:GLN107 4.2 22.7 1.0
CG2 A:ILE106 4.3 19.8 1.0
O A:GLN107 4.5 22.6 1.0
O A:ARG105 4.8 22.1 1.0
O A:HOH656 4.8 24.6 1.0
C A:GLN107 4.9 23.0 1.0

Chlorine binding site 2 out of 2 in 7gls

Go back to Chlorine Binding Sites List in 7gls
Chlorine binding site 2 out of 2 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-BFB445D4-2 (Mpro-P2011)


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-BFB445D4-2 (Mpro-P2011) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:40.3
occ:1.00
 CL A:OE6407 0.0 40.3 1.0
C A:OE6407 1.7 40.0 1.0
C13 A:OE6407 2.7 39.3 1.0
C1 A:OE6407 2.7 40.2 1.0
CD2 A:HIS41 3.5 29.4 1.0
CB A:ASP187 3.5 29.4 1.0
CA A:ASP187 3.5 29.6 1.0
SD A:MET165 3.8 39.2 1.0
O A:HIS164 3.9 22.6 1.0
CB A:MET165 3.9 26.0 1.0
CE A:MET49 4.0 47.2 1.0
C2 A:OE6407 4.0 40.2 1.0
C4 A:OE6407 4.0 39.0 1.0
C A:ASP187 4.0 30.7 1.0
NE2 A:HIS41 4.1 30.6 1.0
CG A:HIS41 4.1 27.6 1.0
N A:ARG188 4.3 31.8 1.0
C A:HIS164 4.3 21.9 1.0
CG A:MET165 4.4 29.9 1.0
C3 A:OE6407 4.5 39.8 1.0
CB A:HIS164 4.5 19.4 1.0
CB A:HIS41 4.5 24.7 1.0
O A:ASP187 4.6 30.7 1.0
O A:HOH531 4.7 14.5 1.0
N A:ASP187 4.8 29.4 1.0
O A:VAL186 4.9 29.9 1.0
CE1 A:HIS41 4.9 30.1 1.0
CA A:MET165 4.9 24.3 1.0
N A:MET165 4.9 22.7 1.0
ND1 A:HIS41 4.9 29.7 1.0
CA A:HIS164 5.0 19.7 1.0
CG A:ASP187 5.0 30.4 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 01:51:44 2025

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