Structure of PDB 6dhc Chain A Binding Site BS01

Receptor Information
>6dhc Chain A (length=378) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVS
ACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDGHJ
InChIInChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1
InChIKeyFHZUZMVZKPPWHG-VRUQXOILSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)NC(=O)C(CSC)NC(=O)C1C2CCOC2ON1
OpenEye OEToolkits 2.0.6C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)[C@H]1[C@H]2CCO[C@H]2ON1)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
CACTVS 3.385CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
CACTVS 3.385CSC[CH](NC(=O)[CH]1NO[CH]2OCC[CH]12)C(=O)N[CH](CC(C)C)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCC(C)C
ACDLabs 12.01N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O
FormulaC29 H53 N5 O7 S
Name(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6dhc 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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PDB6dhc Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 G34 P70 Y71 T72 Q73 F108 I110 Y198 D228 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G15 Q16 G17 L34 D36 G38 P74 Y75 T76 Q77 F112 I114 Y191 D221 G223 T224 T225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,Ki=10.9nM
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 D221 T224
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:6dhc, PDBe:6dhc, PDBj:6dhc
PDBsum6dhc
PubMed29970308
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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