6lu7

X-ray diffraction
2.16Å resolution

The crystal structure of COVID-19 main protease in complex with an inhibitor N3

Released:
Entry authors: Liu X, Zhang B, Jin Z, Yang H, Rao Z

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Non-structural polyprotein 1ab Chain: A
Molecule details ›
Chain: A
Length: 306 amino acids
Theoretical weight: 33.83 KDa
Source organism: Bat SARS-like coronavirus
Expression system: Escherichia coli BL21(DE3)
N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE Chain: C
Molecule details ›
Chain: C
Length: 6 amino acids
Theoretical weight: 681 Da
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

No bound ligands

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: C2
Unit cell:
a: 97.931Å b: 79.477Å c: 51.803Å
α: 90° β: 114.55° γ: 90°
R-values:
R R work R free
0.204 0.202 0.235
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided