› 1uk4

X-ray diffraction
2.5Å resolution

Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor

Released:
DOI: 10.2210/pdb1uk4/pdb
PDB entry 1uk4 coloured by chain, front view.
PDB entry 1uk4 coloured by chain, side view.
PDB entry 1uk4 coloured by chain, top view.
Source organisms:
Primary publication:
The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor.
Yang H, Yang M, Ding Y, Liu Y, Lou Z, Zhou Z, Sun L, Mo L, Ye S, Pang H, Gao GF, Anand K, Bartlam M, Hilgenfeld R, Rao Z
Proc Natl Acad Sci U S A 100 13190-5 (2003)
PMID: 14585926

Function and Biology Details

Reactions catalysed: 
S-adenosyl-L-methionine + a 5'-(5'-triphosphoguanosine)-[mRNA] = S-adenosyl-L-homocysteine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA]
S-adenosyl-L-methionine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-(ribonucleotide)-[mRNA] = S-adenosyl-L-homocysteine + a 5'-(N(7)-methyl 5'-triphosphoguanosine)-(2'-O-methyl-ribonucleotide)-[mRNA]
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
GTP + a 5'-diphospho-[mRNA] = diphosphate + a 5'-(5'-triphosphoguanosine)-[mRNA]
Thiol-dependent hydrolysis of ester, thioester, amide, peptide and isopeptide bonds formed by the C-terminal Gly of ubiquitin (a 76-residue protein attached to proteins as an intracellular targeting signal).
TSAVLQ-|-SGFRK-NH(2) and SGVTFQ-|-GKFKK the two peptides corresponding to the two self-cleavage sites of the SARS 3C-like proteinase are the two most reactive peptide substrates. The enzyme exhibits a strong preference for substrates containing Gln at P1 position and Leu at P2 position.
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
hetero pentamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-143113 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
3C-like proteinase nsp5 Chains: A, B
Molecule details ›
Chains: A, B
Length: 306 amino acids
Theoretical weight: 33.88 KDa
Source organism: Severe acute respiratory syndrome-related coronavirus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0C6X7 (Residues: 3241-3546; Coverage: 4%)
Gene names: 1a-1b, rep
Sequence domains: Coronavirus endopeptidase C30
Structure domains:
5-mer peptide of inhibitor Chains: G, H, K
Molecule details ›
Chains: G, H, K
Length: 6 amino acids
Theoretical weight: 594 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: BSRF BEAMLINE 3W1A
Spacegroup: P21
Unit cell:
a: 52.633Å b: 97.735Å c: 67.931Å
α: 90° β: 102.79° γ: 90°
R-values:
R R work R free
0.229 0.213 0.231
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

125 review citations

The molecular biology of coronaviruses.
Masters PS. (2006)
124 more

71 mentions without citation

An Overview of Severe Acute Respiratory Syndrome-Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy.
Pillaiyar et al. (2016)
70 more