Structure of PDB 2b8v Chain A Binding Site BS01

Receptor Information
>2b8v Chain A (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAP
HPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVT
VRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQT
HVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVEQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID3BN
InChIInChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1
InChIKeyWCVRLSCSQDAERN-RRPNLBNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
ACDLabs 10.04O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4CC4)[S](C)(=O)=O
CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O
FormulaC29 H33 N3 O5 S
Name3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
ChEMBLCHEMBL202602
DrugBank
ZINCZINC000014960381
PDB chain2b8v Chain A Residue 1001 [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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PDB2b8v Conformationally biased P3 amide replacements of beta-secretase inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 D32 G34 Y71 T72 Q73 F108 I110 W115 I226 D228 G230 T231 T232 N233 R235
Binding residue
(residue number reindexed from 1)		Q18 G19 L36 D38 G40 Y77 T78 Q79 F114 I116 W121 I219 D221 G223 T224 T225 N226 R228
Annotation score1
Binding affinityMOAD: ic50=98nM
PDBbind-CN: -logKd/Ki=7.01,IC50=98nM
BindingDB: IC50=98nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D38 S41 N43 A45 Y77 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:2b8v, PDBe:2b8v, PDBj:2b8v
PDBsum2b8v
PubMed16263281
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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