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Crystal structure of caspase-3 with inhibitor Ac-VD(Aly)VD-CHO

X-ray diffraction
2.4Å resolution
PDB entry 7rn7 coloured by chain, front view.
PDB entry 7rn7 coloured by chain, side view.
PDB entry 7rn7 coloured by chain, top view.
Source organisms:
Assembly composition:
hetero hexamer (preferred)
Entry contents: 3 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Caspase-3 complex and peptide
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Multimeric state: hetero hexamer
Accessible surface area: 17067.96 Å2
Buried surface area: 15461.1 Å2
Dissociation area: 1,319.5 Å2
Dissociation energy (ΔGdiss): 9.79 kcal/mol
Dissociation entropy (TΔSdiss): 12.27 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-154748

Macromolecules

Caspase-3 subunit p17
Chains: A, C
Length: 141 amino acids
Theoretical weight: 16.07 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P42574 (Residues: 34-174; Coverage: 51%)
Gene names: CASP3, CPP32
Pfam: Caspase domain
InterPro:
Caspase-3 subunit p17 in PDB entry 7rn7, assembly 1, front view.
Caspase-3 subunit p17 in PDB entry 7rn7, assembly 1, side view.
Caspase-3 subunit p17 in PDB entry 7rn7, assembly 1, top view.
PDBe-KB: UniProt Coverage View: P42574  
1141102030405060708090100110120130140
 
50100
UniProt
P42574
Chains
Domains
Secondary structure
Interaction interfaces
Sequence conservation
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Caspase-3 subunit p12
Chains: B, D
Length: 95 amino acids
Theoretical weight: 11.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P42574 (Residues: 184-277; Coverage: 34%)
Gene names: CASP3, CPP32
Pfam: Caspase domain
InterPro:
Caspase-3 subunit p12 in PDB entry 7rn7, assembly 1, front view.
Caspase-3 subunit p12 in PDB entry 7rn7, assembly 1, side view.
Caspase-3 subunit p12 in PDB entry 7rn7, assembly 1, top view.
PDBe-KB: UniProt Coverage View: P42574  
195102030405060708090
 
50CHKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYHH
UniProt
P42574
Chains
Domains
Secondary structure
Interaction interfaces
Sequence conservation
Molecule details ›

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Ac-VD(Aly)VD-CHO
Chains: F, G
Length: 6 amino acids
Theoretical weight: 643 Da
Source organism: synthetic construct
Expression system: Not provided
Ac-VD(Aly)VD-CHO in PDB entry 7rn7, assembly 1, front view.
Ac-VD(Aly)VD-CHO in PDB entry 7rn7, assembly 1, side view.
Ac-VD(Aly)VD-CHO in PDB entry 7rn7, assembly 1, top view.
161.01.52.02.53.03.54.04.55.05.56.0
 
246*VD*VD
Chains
Chain E (auth F)
Chain F (auth G)
Interaction interfaces
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