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Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW247

X-ray diffraction
1.6Å resolution
PDB entry 6xbh coloured by chain, front view.
PDB entry 6xbh coloured by chain, side view.
PDB entry 6xbh coloured by chain, top view.
Source organisms:
Assembly composition:
hetero tetramer (preferred)
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: SARS-CoV-2 main protease complex and peptide
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Multimeric state: hetero tetramer
Accessible surface area: 25365.62 Å2
Buried surface area: 5050.32 Å2
Dissociation area: 396.69 Å2
Dissociation energy (ΔGdiss): 1.13 kcal/mol
Dissociation entropy (TΔSdiss): 5.03 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-145088

Macromolecules

3C-like proteinase nsp5
Chain: A
Length: 308 amino acids
Theoretical weight: 34.09 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 6xbh, assembly 1, front view.
3C-like proteinase nsp5 in PDB entry 6xbh, assembly 1, side view.
3C-like proteinase nsp5 in PDB entry 6xbh, assembly 1, top view.
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inhibitor UAW247
Chain: C
Length: 3 amino acids
Theoretical weight: 437 Da
Source organism: synthetic construct
Expression system: Not provided
inhibitor UAW247 in PDB entry 6xbh, assembly 1, front view.
inhibitor UAW247 in PDB entry 6xbh, assembly 1, side view.
inhibitor UAW247 in PDB entry 6xbh, assembly 1, top view.
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