Structure of PDB 6uvy Chain B Binding Site BS01

Receptor Information
>6uvy Chain B (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 IDQJP
InChIInChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1
InChIKeyFKPBYKKZZCOMKI-MIDHOLSSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@@H]1C[C@H]1CNC(=O)[C@@H]2C[C@H]2[C@]34COC[C@H]3CSC(=N4)N
CACTVS 3.385C[CH]1C[CH]1CNC(=O)[CH]2C[CH]2[C]34COC[CH]3CSC(=N4)N
ACDLabs 12.01O=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4
OpenEye OEToolkits 2.0.7CC1CC1CNC(=O)C2CC2C34COCC3CSC(=N4)N
FormulaC15 H23 N3 O2 S
Name(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide
ChEMBLCHEMBL4644249
DrugBank
ZINC
PDB chain6uvy Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6uvy Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 I118 D228 G230
Binding residue
(residue number reindexed from 1)		G15 Q16 G17 L34 D36 I122 D232 G234
Annotation score1
Binding affinityMOAD: ic50=0.99uM
BindingDB: IC50=990nM
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:6uvy, PDBe:6uvy, PDBj:6uvy
PDBsum6uvy
PubMed31786008
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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