PDBe 2ank

X-ray diffraction
2.46Å resolution

orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide

Released:
Source organism: Homo sapiens
Primary publication:
Orally active thrombin inhibitors. Part 2: optimization of the P2-moiety.
Bioorg. Med. Chem. Lett. 16 2648-53 (2006)
PMID: 16460939

Function and Biology Details

Structure analysis Details

Assembly composition:
hetero trimer (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
synthetic peptide Chain: P
Molecule details ›
Chain: P
Length: 11 amino acids
Theoretical weight: 1.51 KDa
Thrombin heavy chain Chain: H
Molecule details ›
Chain: H
Length: 259 amino acids
Theoretical weight: 29.78 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 364-622; Coverage: 43%)
Gene name: F2
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Thrombin light chain Chain: L
Molecule details ›
Chain: L
Length: 34 amino acids
Theoretical weight: 3.85 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 330-363; Coverage: 6%)
Gene name: F2

Ligands and Environments

1 bound ligand:

3 modified residues:

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200HB
Spacegroup: C2
Unit cell:
a: 71.24Å b: 72.39Å c: 73.06Å
α: 90° β: 101.01° γ: 90°
R-values:
R R work R free
0.172 0.172 0.211