Structure of PDB 3tpp Chain A Binding Site BS01

Receptor Information
>3tpp Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVETSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACH
VHDEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID5HA
InChIInChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
InChIKeyVPNIQGRFZCTBEZ-SPTGULJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CC4)O
CACTVS 3.341C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4
CACTVS 3.341C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)N(C)[S](C)(=O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(CNC4CC4)O
ACDLabs 10.04O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
FormulaC31 H38 N4 O5 S
NameN-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
ChEMBLCHEMBL378225
DrugBank
ZINCZINC000014960423
PDB chain3tpp Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tpp Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 G34 Y71 T72 Q73 F108 W115 I118 I226 D228 G230 T231 T232 N233 R235
Binding residue
(residue number reindexed from 1)		G16 Q17 G18 L35 D37 G39 Y76 T77 Q78 F113 W120 I123 I219 D221 G223 T224 T225 N226 R228
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM,EC50=43nM,Ki=233nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 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:3tpp, PDBe:3tpp, PDBj:3tpp
PDBsum3tpp
PubMed22194329
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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