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Fragment based discovery and optimisation of bace-1 inhibitors

X-ray diffraction
2.6Å resolution
PDB entry 3s2o coloured by chain, front view.
PDB entry 3s2o coloured by chain, side view.
PDB entry 3s2o coloured by chain, top view.
Source organism: Homo sapiens
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Beta-secretase 1
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Multimeric state: monomeric
Accessible surface area: 16586.21 Å2
Buried surface area: 354.5 Å2
Dissociation area: 85.83 Å2
Dissociation energy (ΔGdiss): -1.75 kcal/mol
Dissociation entropy (TΔSdiss): 1.46 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-157541

Macromolecules

Beta-secretase 1
Chain: A
Length: 408 amino acids
Theoretical weight: 45.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P56817 (Residues: 48-453; Coverage: 85%)
Gene names: BACE, BACE1, KIAA1149
Pfam: Eukaryotic aspartyl protease
InterPro:
CATH: Acid Proteases
Beta-secretase 1 in PDB entry 3s2o, assembly 1, front view.
Beta-secretase 1 in PDB entry 3s2o, assembly 1, side view.
Beta-secretase 1 in PDB entry 3s2o, assembly 1, top view.
PDBe-KB: UniProt Coverage View: P56817  
140850100150200250300350400
 
100200300400GPDEEPEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDES
UniProt
P56817
Chains
Domains
Secondary structure
Flexibility predictions
Early folding residue predictions
Ligand binding sites
Sequence conservation
Molecule details ›

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