Structure of PDB 2wf4 Chain A Binding Site BS01

Receptor Information
>2wf4 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 IDZY4
InChIInChI=1S/C29H38N4O6S/c1-3-33-18-21-11-14-40(37,38)32(2)24-16-22(17-25(33)27(21)24)28(34)31-26(15-20-7-5-4-6-8-20)29(35,36)19-30-23-9-12-39-13-10-23/h4-8,16-18,23,26,30,35-36H,3,9-15,19H2,1-2H3,(H,31,34)/t26-/m0/s1
InChIKeyLMEDJLLRHRUTJN-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNC5CCOCC5)(O)O
CACTVS 3.352CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)C(O)(O)CNC5CCOCC5
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC
OpenEye OEToolkits 1.6.1CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(CNC5CCOCC5)(O)O
CACTVS 3.352CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5
FormulaC29 H38 N4 O6 S
NameN-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
ChEMBL
DrugBank
ZINCZINC000038998945
PDB chain2wf4 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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PDB2wf4 Second Generation of Bace-1 Inhibitors Part 3: Towards Non Hydroxyethylamine Transition State Mimetics.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G72 Q73 L91 D93 G95 Y132 T133 Q134 F169 Y259 I287 D289 G291 T292 T293 N294 N446
Binding residue
(residue number reindexed from 1)		G11 Q12 L30 D32 G34 Y71 T72 Q73 F108 Y185 I213 D215 G217 T218 T219 N220 N372
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
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:2wf4, PDBe:2wf4, PDBj:2wf4
PDBsum2wf4
PubMed19406640
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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