› 6fe6

Solution NMR

Solution structure of a last generation P2-P4 macrocyclic inhibitor

Released:
DOI: 10.2210/pdb6fe6/pdb
PDB entry 6fe6 coloured by chain, ensemble of 18 models, front view.
PDB entry 6fe6 coloured by chain, ensemble of 18 models, side view.
PDB entry 6fe6 coloured by chain, ensemble of 18 models, top view.
Source organism: Hepatitis C virus subtype 1b
Entry authors: Gallo M, Eliseo T, Cicero DO

Function and Biology Details

Reaction catalysed: 
ATP + H(2)O = ADP + phosphate
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-500908 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidase S29 domain-containing protein Chain: A
Molecule details ›
Chain: A
Length: 165 amino acids
Theoretical weight: 17.44 KDa
Source organism: Hepatitis C virus subtype 1b
Expression system: Escherichia coli
UniProt:
  • Canonical: A6N4I5 (Residues: 22-181; Coverage: 88%)
Sequence domains: Hepatitis C virus NS3 protease
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand 4P2 1 x 4P2
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
Chemical shift assignment: 75%
Refinement method: molecular dynamics
Expression system: Escherichia coli

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