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Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues.

X-ray diffraction
2Å resolution
PDB entry 1xn3 coloured by chain, front view.
PDB entry 1xn3 coloured by chain, side view.
PDB entry 1xn3 coloured by chain, top view.
Source organism: Homo sapiens
Assemblies composition:
monomeric
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1
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Assembly Name: Beta-secretase 1
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Multimeric state: monomeric
Accessible surface area: 16698.2 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-157541
Assembly 2
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Assembly Name: Beta-secretase 1
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Multimeric state: monomeric
Accessible surface area: 16722.81 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-157541
Assembly 3 (preferred)
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Assembly Name: Beta-secretase 1 and peptide
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Multimeric state: hetero dimer
Accessible surface area: 16733.8 Å2
Buried surface area: 2130.58 Å2
Dissociation area: 1,065.29 Å2
Dissociation energy (ΔGdiss): 7.81 kcal/mol
Dissociation entropy (TΔSdiss): 8.85 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-157545
Assembly 4
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Assembly Name: Beta-secretase 1
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Multimeric state: monomeric
Accessible surface area: 16679.86 Å2
Buried surface area: 0.0 Å2
Dissociation area: 0 Å2
Dissociation energy (ΔGdiss): 0 kcal/mol
Dissociation entropy (TΔSdiss): 0 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-157541

Macromolecules

Beta-secretase 1
Chains: A, B, C, D
Length: 389 amino acids
Theoretical weight: 43.31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P56817 (Residues: 58-446; Coverage: 81%)
Gene names: BACE, BACE1, KIAA1149
Pfam: Eukaryotic aspartyl protease
InterPro:
CATH: Acid Proteases
SCOP: Pepsin-like
Beta-secretase 1 in PDB entry 1xn3, assembly 3, front view.
Beta-secretase 1 in PDB entry 1xn3, assembly 3, side view.
Beta-secretase 1 in PDB entry 1xn3, assembly 3, top view.
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Peptidic inhibitor
Chain: I
Length: 14 amino acids
Theoretical weight: 1.65 KDa
Source organism: Homo sapiens
Expression system: Not provided
Peptidic inhibitor in PDB entry 1xn3, assembly 3, front view.
Peptidic inhibitor in PDB entry 1xn3, assembly 3, side view.
Peptidic inhibitor in PDB entry 1xn3, assembly 3, top view.
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