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Fluorine in PDB 5smm: Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058)

Enzymatic activity of Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058)

All present enzymatic activity of Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058):
3.4.22.69;

Protein crystallography data

The structure of Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058), PDB code: 5smm was solved by D.Fearon, C.D.Owen, P.Lukacik, C.M.Strain-Damerell, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.13 / 1.58
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.124, 53.041, 44.382, 90, 102.9, 90
R / Rfree (%) 19.1 / 23.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058) (pdb code 5smm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058), PDB code: 5smm:

Fluorine binding site 1 out of 1 in 5smm

Go back to Fluorine Binding Sites List in 5smm
Fluorine binding site 1 out of 1 in the Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1633315555 (Mpro-IBM0058) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:26.1
occ:0.62
 F A:O46404 0.0 26.1 0.6
C16 A:O46404 1.4 25.4 0.6
C17 A:O46404 2.3 25.1 0.6
C15 A:O46404 2.3 25.4 0.6
ND1 A:HIS41 2.9 19.9 1.0
CB A:ASP187 3.3 17.2 0.6
CE1 A:HIS41 3.4 19.6 1.0
CA A:ASP187 3.6 18.1 0.6
O A:HIS164 3.6 19.3 1.0
C14 A:O46404 3.6 25.3 0.6
C12 A:O46404 3.6 24.8 0.6
CG A:HIS41 3.7 17.4 1.0
O A:HOH615 4.0 26.0 0.6
CB A:MET165 4.0 19.9 0.6
CE A:MET49 4.0 31.0 0.6
C A:ASP187 4.0 19.2 0.6
C13 A:O46404 4.1 25.0 0.6
CB A:HIS41 4.1 16.3 1.0
SD A:MET165 4.1 22.4 0.6
C A:HIS164 4.2 19.5 1.0
O A:ASP187 4.3 19.2 0.6
NE2 A:HIS41 4.3 21.8 1.0
CB A:HIS164 4.4 16.7 1.0
CD2 A:HIS41 4.4 20.2 1.0
CG A:MET165 4.5 20.3 0.6
N A:ARG188 4.5 20.9 0.6
CG A:ASP187 4.7 16.6 0.6
CA A:HIS164 4.8 17.4 1.0
CA A:MET165 4.9 19.2 0.6
OH A:TYR54 4.9 19.6 1.0
N A:MET165 4.9 18.3 0.6
C7 A:O46404 4.9 25.2 0.6
N A:ASP187 4.9 18.4 0.6
ND1 A:HIS164 5.0 15.7 1.0

Reference:

D.Fearon, C.D.Owen, P.Lukacik, C.M.Strain-Damerell, F.Von Delft. Pandda Analysis Group Deposition of Sars-Cov-2 Main Protease Ligands Identified From Single Sequence-Guideddeep Generative Framework To Be Published.
Page generated: Thu Aug 1 14:40:44 2024

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