Structure of PDB 4i11 Chain A

Receptor sequence
>4i11A (length=397) Species: 9606 (Homo sapiens) [Search protein sequence]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVI
IVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAAS
STEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILP
QQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRI
GFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
3D structure
PDB4i11 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
ChainA
Resolution1.89 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D226 T229
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 ZN A H457 H459 H394 H396
BS02 ZN A D192 H458 H460 D135 H395 H397
BS03 ZN A E78 H150 E21 H93
BS04 1CH A Q73 G74 L91 Y132 W176 G291 T292 T293 Q16 G17 L34 Y75 W119 G228 T229 T230 MOAD: ic50=27.2uM
PDBbind-CN: -logKd/Ki=4.57,IC50=27.2uM
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:4i11, PDBe:4i11, PDBj:4i11
PDBsum4i11
PubMed23465612
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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