Structure of PDB 2wf0 Chain A Binding Site BS01

Receptor Information
>2wf0 Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR
YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIA
AITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDL
KMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWL
GEQLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVA
TSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHD
EFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDZY0
InChIInChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1
InChIKeyYDNCUOPJVVQEMT-MFMCTBQISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c3cc2c(nccc2CC)c(c3)N4C(=O)CCC4)Cc5ccccc5
CACTVS 3.352CCc1ccnc2c(cc(cc12)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O
OpenEye OEToolkits 1.6.1CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)C(F)(F)F)O
OpenEye OEToolkits 1.6.1CCc1ccnc2c1cc(cc2N3CCCC3=O)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)C(F)(F)F)O
CACTVS 3.352CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)C(F)(F)F)N5CCCC5=O
FormulaC34 H35 F3 N4 O3
NameN-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE
ChEMBLCHEMBL501958
DrugBank
ZINCZINC000038998461
PDB chain2wf0 Chain A Residue 2000 [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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PDB2wf0 Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L91 D93 G95 S96 Y132 T133 Q134 F169 W176 D289 G291 T292 T293 N294 N446
Binding residue
(residue number reindexed from 1)		L30 D32 G34 S35 Y71 T72 Q73 F108 W115 D215 G217 T218 T219 N220 N372
Annotation score1
Binding affinityMOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
BindingDB: IC50=210nM
Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D32 S35 N37 A39 Y71 D215 T218
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:2wf0, PDBe:2wf0, PDBj:2wf0
PDBsum2wf0
PubMed19428244
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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