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Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

X-ray diffraction
2Å resolution
PDB entry 4cr5 coloured by chain, front view.
PDB entry 4cr5 coloured by chain, side view.
PDB entry 4cr5 coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
homo dimer (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Coagulation factor XIa light chain
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Multimeric state: homo dimer
Accessible surface area: 21984.0 Å2
Buried surface area: 3359.04 Å2
Dissociation area: 539.22 Å2
Dissociation energy (ΔGdiss): -0.29 kcal/mol
Dissociation entropy (TΔSdiss): 12.73 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-137287

Macromolecules

Coagulation factor XIa light chain
Chain: A
Length: 238 amino acids
Theoretical weight: 26.75 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P03951 (Residues: 388-625; Coverage: 39%)
Gene name: F11
Pfam: Trypsin
InterPro:
CATH: Trypsin-like serine proteases
Coagulation factor XIa light chain in PDB entry 4cr5, assembly 1, front view.
Coagulation factor XIa light chain in PDB entry 4cr5, assembly 1, side view.
Coagulation factor XIa light chain in PDB entry 4cr5, assembly 1, top view.
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