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Chlorine in PDB 5rh2: Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646)

Enzymatic activity of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646)

All present enzymatic activity of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646):
3.4.22.69;

Protein crystallography data

The structure of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646), PDB code: 5rh2 was solved by D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, 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) 48.28 / 1.83
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.672, 53.568, 44.529, 90.00, 101.31, 90.00
R / Rfree (%) 18.2 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646) (pdb code 5rh2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646), PDB code: 5rh2:

Chlorine binding site 1 out of 1 in 5rh2

Go back to Chlorine Binding Sites List in 5rh2
Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1129289650 (Mpro-X2646) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:31.1
occ:0.74
 CL A:UH71001 0.0 31.1 0.7
C12 A:UH71001 1.7 31.0 0.7
C13 A:UH71001 2.7 30.7 0.7
C11 A:UH71001 2.7 31.1 0.7
CB A:ASP187 3.2 26.5 1.0
ND1 A:HIS41 3.4 33.1 1.0
CA A:ASP187 3.5 27.6 1.0
CB A:MET165 3.8 28.1 1.0
O A:HIS164 3.8 23.2 1.0
CE1 A:HIS41 3.9 33.4 1.0
C A:ASP187 4.0 28.6 1.0
SD A:MET165 4.0 43.1 1.0
C10 A:UH71001 4.0 31.0 0.7
C8 A:UH71001 4.0 30.4 0.7
CG A:HIS41 4.1 30.2 1.0
O A:HOH1160 4.1 21.9 1.0
CG A:MET165 4.2 33.7 1.0
CE A:MET49 4.2 47.3 1.0
C A:HIS164 4.2 23.3 1.0
CB A:HIS164 4.2 21.1 1.0
N A:ARG188 4.4 30.1 1.0
CB A:HIS41 4.5 26.9 1.0
O A:ASP187 4.5 27.9 1.0
C9 A:UH71001 4.5 30.5 0.7
CA A:MET165 4.5 26.5 1.0
CG A:ASP187 4.6 28.1 1.0
N A:MET165 4.6 24.5 1.0
NE2 A:HIS41 4.7 33.5 1.0
CA A:HIS164 4.8 21.9 1.0
CZ A:PHE181 4.8 25.0 1.0
CD2 A:HIS41 4.8 32.0 1.0
ND1 A:HIS164 4.8 22.8 1.0
N A:ASP187 4.8 27.6 1.0
OH A:TYR54 5.0 28.1 1.0

Reference:

D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen To Be Published.
Page generated: Fri Jul 26 16:31:39 2024

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