Structure of PDB 4zsq Chain A Binding Site BS01

Receptor Information
>4zsq 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 ID4RX
InChIInChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1
InChIKeySLYXQQNGVHPIRQ-CFAJVAMVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N[C@H]2CC[C@]34COC[C@H]([C@H]3C2)SC(=N4)N
CACTVS 3.385NC1=N[C]23CC[CH](C[CH]2[CH](COC3)S1)NC(=O)c4cccc(Cl)c4
ACDLabs 12.01C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)NC2CCC34COCC(C3C2)SC(=N4)N
CACTVS 3.385NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4
FormulaC17 H20 Cl N3 O2 S
NameN-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
ChEMBLCHEMBL3586136
DrugBank
ZINCZINC000205775427
PDB chain4zsq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zsq Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S10 G11 Q12 G13 D32 G34 Y71 W115 D228 G230
Binding residue
(residue number reindexed from 1)		S14 G15 Q16 G17 D36 G38 Y75 W119 D232 G234
Annotation score1
Binding affinityMOAD: ic50=2.25uM
PDBbind-CN: -logKd/Ki=5.65,IC50=2.25uM
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:4zsq, PDBe:4zsq, PDBj:4zsq
PDBsum4zsq
PubMed26001341
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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