Structure of PDB 3l3a Chain A

Receptor sequence
>3l3aA (length=365) Species: 9606 (Homo sapiens) [Search protein sequence]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAGVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFR
TAAVEGPFVTLDCGY
3D structure
PDB3l3a Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
ChainA
Resolution2.362 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D224 T227
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 625 A G73 Q74 G75 L92 D94 V131 Y133 W138 F170 I172 W177 I180 R190 D290 G292 T294 G14 Q15 G16 L33 D35 V72 Y74 W79 F111 I113 W118 I121 R131 D224 G226 T228 MOAD: ic50=0.42uM
PDBbind-CN: -logKd/Ki=6.38,IC50=0.42uM
BindingDB: IC50=420nM
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:3l3a, PDBe:3l3a, PDBj:3l3a
PDBsum3l3a
PubMed20223661
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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