Structure analysis

The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method

X-ray diffraction
1.6Å resolution
Source organism: Homo sapiens
Assemblies composition:
monomeric (preferred)
homo tetramer
homo dimer
Entry contents: 1 distinct polypeptide molecule

Assemblies

Assembly 1 (preferred)
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Multimeric state: monomeric
Accessible surface area: 9805.38 Å2
Buried surface area: 1081.0 Å2
Dissociation area: 244.39 Å2
Dissociation energy (ΔGdiss): -2.16 kcal/mol
Dissociation entropy (TΔSdiss): 4.24 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-150575
Assembly 2
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Multimeric state: monomeric
Accessible surface area: 9697.73 Å2
Buried surface area: 465.36 Å2
Dissociation area: 232.68 Å2
Dissociation energy (ΔGdiss): -4.54 kcal/mol
Dissociation entropy (TΔSdiss): 3.74 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-150575
Assembly 3
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Multimeric state: homo tetramer
Accessible surface area: 34683.12 Å2
Buried surface area: 7415.82 Å2
Dissociation area: 2,241 Å2
Dissociation energy (ΔGdiss): 8.79 kcal/mol
Dissociation entropy (TΔSdiss): 40.46 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-150577
Assembly 4
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Multimeric state: homo dimer
Accessible surface area: 19212.27 Å2
Buried surface area: 2560.49 Å2
Dissociation area: 270.54 Å2
Dissociation energy (ΔGdiss): 18.33 kcal/mol
Dissociation entropy (TΔSdiss): 14 kcal/mol
Symmetry number: 2
PDBe Complex ID: PDB-CPX-150576

Macromolecules

Chains: A, B
Length: 220 amino acids
Theoretical weight: 24.39 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P25774 (Residues: 112-331; Coverage: 70%)
Gene name: CTSS
Pfam: Papain family cysteine protease
InterPro:
CATH: Cysteine proteinases
SCOP: Papain-like

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