Structure of PDB 6bfe Chain A Binding Site BS01

Receptor Information
>6bfe Chain A (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGA
APHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPN
VTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVK
QTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTP
IRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFE
AAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVT
NQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFY
VVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDDJV
InChIInChI=1S/C22H32F2N2O3/c1-14(27)26-21(9-16-7-17(23)10-18(24)8-16)22(28)20-11-19(12-25-20)29-13-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20-,21+,22-/m1/s1
InChIKeyMSAOCNJMXAZEEN-YUMYIRISSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C[C@H](CN2)OCC3CCCCC3)O
CACTVS 3.385CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OCC3CCCCC3
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2CC(CN2)OCC3CCCCC3)O
CACTVS 3.385CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3CCCCC3
ACDLabs 12.01O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(C2)OCC3CCCCC3)C
FormulaC22 H32 F2 N2 O3
NameN-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
ChEMBLCHEMBL4116622
DrugBank
ZINC
PDB chain6bfe 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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PDB6bfe Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		D32 G34 S35 Y71 T72 Q73 G74 F108 W115 I126 D228 G230
Binding residue
(residue number reindexed from 1)		D40 G42 S43 Y79 T80 Q81 G82 F116 W123 I134 D236 G238
Annotation score1
Binding affinityMOAD: ic50=1.4uM
PDBbind-CN: -logKd/Ki=5.85,IC50=1.40uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D40 S43 N45 A47 Y79 D236 T239
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:6bfe, PDBe:6bfe, PDBj:6bfe
PDBsum6bfe
PubMed29088532
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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