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CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE

X-ray diffraction
2.5Å resolution
PDB entry 1bmq coloured by chain, front view.
PDB entry 1bmq coloured by chain, side view.
PDB entry 1bmq coloured by chain, top view.
Source organism: Homo sapiens
Assemblies composition:
hetero dimer (preferred)
hetero tetramer
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Caspase-1 subunit p20
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Multimeric state: hetero dimer
Accessible surface area: 12838.11 Å2
Buried surface area: 6188.9 Å2
Dissociation area: 2,920.23 Å2
Dissociation energy (ΔGdiss): 44.28 kcal/mol
Dissociation entropy (TΔSdiss): 12.18 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-151484
Assembly 2
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Assembly Name: Caspase-1 complex
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Multimeric state: hetero tetramer
Accessible surface area: 19917.04 Å2
Buried surface area: 18132.73 Å2
Dissociation area: 2,896.77 Å2
Dissociation energy (ΔGdiss): 24.15 kcal/mol
Dissociation entropy (TΔSdiss): 13.79 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-151489
Complex Portal ID: CPX-952

Macromolecules

Caspase-1 subunit p20
Chain: A
Length: 167 amino acids
Theoretical weight: 18.81 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29466 (Residues: 131-297; Coverage: 41%)
Gene names: CASP1, IL1BC, IL1BCE
Pfam: Caspase domain
InterPro:
CATH: Rossmann fold
SCOP: Caspase catalytic domain
Caspase-1 subunit p20 in PDB entry 1bmq, assembly 1, front view.
Caspase-1 subunit p20 in PDB entry 1bmq, assembly 1, side view.
Caspase-1 subunit p20 in PDB entry 1bmq, assembly 1, top view.
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Caspase-1 subunit p10
Chain: B
Length: 88 amino acids
Theoretical weight: 10.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P29466 (Residues: 317-404; Coverage: 22%)
Gene names: CASP1, IL1BC, IL1BCE
Pfam: Caspase domain
InterPro:
CATH: Caspase-like
SCOP: Caspase catalytic domain
Caspase-1 subunit p10 in PDB entry 1bmq, assembly 1, front view.
Caspase-1 subunit p10 in PDB entry 1bmq, assembly 1, side view.
Caspase-1 subunit p10 in PDB entry 1bmq, assembly 1, top view.
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