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Receptor Information

>3dv5 Chain C (length=381) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGFPASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGF
AVSACHVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand ID

BAV

InChI

InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1

InChIKey

LHBBUGLYVFZUTH-GXVHRJHYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)O)C)C
OpenEye OEToolkits 1.5.0	C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc(c2)C(C)C)O)C)C
CACTVS 3.341	CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
CACTVS 3.341	CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1
ACDLabs 10.04	O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C)CCCCCCCCC(=O)N(C)C2C

Formula

C29 H49 N3 O3

Name

(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione;
(3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione

PDB chain

3dv5 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3dv5 Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	D32 G34 Y71 T72 Q73 F108 W115 D228 G230 T231 T232
Binding residue (residue number reindexed from 1)	D35 G37 Y74 T75 Q76 F111 W118 D224 G226 T227 T228
Annotation score	1
Binding affinity	MOAD: ic50=0.027uM BindingDB: IC50=45nM

Catalytic site (original residue number in PDB)	D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1)	D35 S38 N40 A42 Y74 D224 T227
Enzyme Commision number	3.4.23.46: memapsin 2.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0016020	membrane

PDB	RCSB:3dv5, PDBe:3dv5, PDBj:3dv5
PDBsum	3dv5
PubMed	19195887
UniProt	P56817\|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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Structure of PDB 3dv5 Chain C Binding Site BS01