Structure analysis

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 BEN-DND-c852c98b-10 (Mpro-x12698)

X-ray diffraction
1.82Å resolution
Assembly composition:
homo dimer (preferred)
Entry contents: 1 distinct polypeptide molecule

Assemblies

Assembly 1 (preferred)
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Multimeric state: homo dimer
Accessible surface area: 24847.98 Å2
Buried surface area: 5522.0 Å2
Dissociation area: 1,769.2 Å2
Dissociation energy (ΔGdiss): 14.86 kcal/mol
Dissociation entropy (TΔSdiss): 13.96 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-145080
Complex Portal ID: CPX-5687

Macromolecules

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
PDBe-KB: UniProt Coverage View: P0DTD1  
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