Structure of PDB 5mco Chain A

Receptor sequence

>5mcoA (length=383) Species: 9606 (Homo sapiens)

GRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAA
PHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNV
TVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQ
THVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVII
VRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASS
TEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQ
QYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIG
FAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI

3D structure

• PDB: 5mco Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
• Chain: A
• Resolution: 2.49 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): D93 S96 N98 A100 Y132 D289 T292
• Catalytic site (residue number reindexed from 1): D39 S42 N44 A46 Y78 D225 T228
• Enzyme Commision number: 3.4.23.46: memapsin 2.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	peptide	A	F318 P319 E326 Q327 L328 V329 C330 W331 Q332 D378	F254 P255 E262 Q263 L264 V265 C266 W267 Q268 D314
BS02	BSD	A	G72 Q73 G74 L91 D93 G95 Y132 T133 Q134 F169 W176 D289 G291 T292 T293 N294 R296	G18 Q19 G20 L37 D39 G41 Y78 T79 Q80 F115 W122 D225 G227 T228 T229 N230 R232	BindingDB: IC50=1nM,Ki=1.8nM

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:5mco, PDBe:5mco, PDBj:5mco
• PDBsum: 5mco
• PubMed: 28923680
• UniProt: P56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)