PDBe 3po1

X-ray diffraction
1.65Å resolution

Thrombin in complex with Benzothiazole Guanidine

Released:
Source organism: Homo sapiens
Primary publication:
Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.
Bioorg. Med. Chem. Lett. 22 4839-43 (2012)
PMID: 22726924

Function and Biology Details

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Entry contents:
4 distinct polypeptide molecules
Macromolecules (4 distinct):
Thrombin light chain Chain: A
Molecule details ›
Chain: A
Length: 27 amino acids
Theoretical weight: 3.19 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 334-360; Coverage: 5%)
Gene name: F2
Thrombin heavy chain Chain: B
Molecule details ›
Chain: B
Length: 147 amino acids
Theoretical weight: 17.07 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 364-510; Coverage: 25%)
Gene name: F2
Structure domains: Trypsin-like serine proteases
Thrombin heavy chain Chain: C
Molecule details ›
Chain: C
Length: 102 amino acids
Theoretical weight: 11.64 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00734 (Residues: 518-619; Coverage: 17%)
Gene name: F2
Structure domains: Trypsin-like serine proteases
thrombin peptide Chain: D
Molecule details ›
Chain: D
Length: 10 amino acids
Theoretical weight: 1.29 KDa
Source organism: Homo sapiens

Ligands and Environments

3 bound ligands:

1 modified residue:

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2
Unit cell:
a: 68.662Å b: 71.414Å c: 71.88Å
α: 90° β: 99.82° γ: 90°
R-values:
R R work R free
0.229 0.227 0.26