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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)

X-ray diffraction
1.7Å resolution
PDB entry 5rgh coloured by chain, front view.
PDB entry 5rgh coloured by chain, side view.
PDB entry 5rgh coloured by chain, top view.
Source organism: Severe acute respiratory syndrome coronavirus 2
Assembly composition:
homo dimer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: SARS-CoV-2 main protease complex
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Multimeric state: homo dimer
Accessible surface area: 24538.94 Å2
Buried surface area: 5151.65 Å2
Dissociation area: 2,048.5 Å2
Dissociation energy (ΔGdiss): 10.37 kcal/mol
Dissociation entropy (TΔSdiss): 14.01 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-145080
Complex Portal ID: CPX-5687

Macromolecules

3C-like proteinase nsp5
Chain: A
Length: 306 amino acids
Theoretical weight: 33.83 KDa
Source organism: Severe acute respiratory syndrome coronavirus 2
Expression system: Escherichia coli
UniProt:
  • Canonical: P0DTD1 (Residues: 3264-3569; Coverage: 4%)
Gene names: 1a-1b, rep
Pfam: Coronavirus endopeptidase C30
InterPro:
3C-like proteinase nsp5 in PDB entry 5rgh, assembly 1, front view.
3C-like proteinase nsp5 in PDB entry 5rgh, assembly 1, side view.
3C-like proteinase nsp5 in PDB entry 5rgh, assembly 1, top view.
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