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3S2O

Fragment based discovery and optimisation of bace-1 inhibitors

Replaces:  3MSM
Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1A
(A)
Beta-secretase 1polymer40845435.01UniProt (P56817)
Pfam (PF00026)
Homo sapiens (human)Aspartyl protease 2, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2
2B
(A)
(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamidenon-polymer400.91Chemie (EV6)
3C, D
(A)
IODIDE IONnon-polymer126.92Chemie (IOD)
4E
(A)
waterwater18.069Chemie (HOH)
Sequence modifications
A: -13 - 392 (UniProt: P56817)
PDBExternal DatabaseDetails
Gly -15-expression tag
Pro -14-expression tag
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight45435.0
Non-Polymers*Number of molecules3
Total formula weight654.8
All*Total formula weight46089.7
*Water molecules are not included.

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PDB entries from 2025-08-06

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