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Receptor Information

>3dv1 Chain A (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSA
CHVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand ID

AR9

InChI

InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1

InChIKey

ZUIGWVKXPZANDI-MJCUULBUSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C
CACTVS 3.341	CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1
OpenEye OEToolkits 1.5.0	CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O
CACTVS 3.341	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1
OpenEye OEToolkits 1.5.0	CCCCNC(=O)C(C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O

Formula

C24 H45 N3 O4

Name

(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide;
(2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide

PDB chain

3dv1 Chain A 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	3dv1 Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Q12 L30 D32 G34 Y71 T72 Q73 F108 I110 Y198 D228 G230 T231 T232
Binding residue (residue number reindexed from 1)	Q15 L33 D35 G37 Y74 T75 Q76 F111 I113 Y190 D220 G222 T223 T224
Annotation score	1
Binding affinity	MOAD: ic50=0.59uM PDBbind-CN: -logKd/Ki=6.23,IC50=0.59uM BindingDB: IC50=>10000nM

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 D220 T223
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:3dv1, PDBe:3dv1, PDBj:3dv1
PDBsum	3dv1
PubMed	19195887
UniProt	P56817\|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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Structure of PDB 3dv1 Chain A Binding Site BS01