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

X-ray diffraction
2.46Å resolution
PDB entry 2ank coloured by chain, front view.
PDB entry 2ank coloured by chain, side view.
PDB entry 2ank coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
hetero trimer (preferred)
Entry contents: 3 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: alpha-thrombin complex and peptide
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Multimeric state: hetero trimer
Accessible surface area: 12698.79 Å2
Buried surface area: 5147.89 Å2
Dissociation area: 2,049.49 Å2
Dissociation energy (ΔGdiss): 7.96 kcal/mol
Dissociation entropy (TΔSdiss): 18.33 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-133113

Macromolecules

Thrombin heavy chain
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
Pfam: Trypsin
InterPro:
CATH: Trypsin-like serine proteases
Thrombin heavy chain in PDB entry 2ank, assembly 1, front view.
Thrombin heavy chain in PDB entry 2ank, assembly 1, side view.
Thrombin heavy chain in PDB entry 2ank, assembly 1, top view.
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Thrombin light chain
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
Pfam: Thrombin light chain
InterPro:
Thrombin light chain in PDB entry 2ank, assembly 1, front view.
Thrombin light chain in PDB entry 2ank, assembly 1, side view.
Thrombin light chain in PDB entry 2ank, assembly 1, top view.
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synthetic peptide
Chain: P
Length: 11 amino acids
Theoretical weight: 1.51 KDa
synthetic peptide in PDB entry 2ank, assembly 1, front view.
synthetic peptide in PDB entry 2ank, assembly 1, side view.
synthetic peptide in PDB entry 2ank, assembly 1, top view.
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