Structure of PDB 4zsm Chain A Binding Site BS01

Receptor Information
>4zsm Chain A (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE
WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK
SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF
RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD
RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID4RW
InChIInChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)/t6-,7-/m1/s1
InChIKeySZAFVQHJBWFBIQ-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C12CSC(N)=NC1CCCC2
CACTVS 3.385NC1=N[CH]2CCCC[CH]2CS1
OpenEye OEToolkits 1.9.2C1CC[C@@H]2[C@H](C1)CSC(=N2)N
OpenEye OEToolkits 1.9.2C1CCC2C(C1)CSC(=N2)N
CACTVS 3.385NC1=N[C@@H]2CCCC[C@@H]2CS1
FormulaC8 H14 N2 S
Name(4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain4zsm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zsm Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D32 Y71 D228
Binding residue
(residue number reindexed from 1)		D36 Y75 D232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.40,IC50~4mM
BindingDB: IC50=4000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235
Enzyme Commision number 3.4.23.46: memapsin 2.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4zsm, PDBe:4zsm, PDBj:4zsm
PDBsum4zsm
PubMed26001341
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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