PDBe 2r2m

X-ray diffraction
2.1Å resolution

2-(2-Chloro-6-Fluorophenyl)Acetamides as Potent Thrombin Inhibitors

Released:
Source organisms:
Primary publication:
2-(2-Chloro-6-fluorophenyl)acetamides as potent thrombin inhibitors.
Bioorg. Med. Chem. Lett. 17 6266-9 (2007)
PMID: 17889527

Function and Biology Details

Reaction catalysed:
Selective cleavage of Arg-|-Gly bonds in fibrinogen to form fibrin and release fibrinopeptides A and B.
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero trimer (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Thrombin light chain Chain: A
Molecule details ›
Chain: A
Length: 26 amino acids
Theoretical weight: 3.08 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 334-359; Coverage: 4%)
Gene name: F2
Thrombin heavy chain Chain: B
Molecule details ›
Chain: B
Length: 259 amino acids
Theoretical weight: 29.78 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: P00734 (Residues: 364-622; Coverage: 43%)
Gene name: F2
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Hirudin variant-2 Chain: H
Molecule details ›
Chain: H
Length: 11 amino acids
Theoretical weight: 1.41 KDa
Source organism: Hirudo medicinalis
Expression system: Not provided
UniProt:
  • Canonical: P09945 (Residues: 62-72; Coverage: 17%)

Ligands and Environments

1 bound ligand:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: C2
Unit cell:
a: 70.95Å b: 72.135Å c: 72.85Å
α: 90° β: 100.64° γ: 90°
R-values:
R R work R free
0.168 0.168 0.214
Expression system: Not provided