Structure of PDB 4i0d Chain A

Receptor sequence
>4i0dA (length=387) Species: 9606 (Homo sapiens) [Search protein sequence]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQD
LKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFW
LGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDV
ATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
3D structure
PDB4i0d Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
ChainA
Resolution1.91 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) D34 S37 N39 A41 Y73 D216 T219
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 H384 H386
BS02 ZN A D192 H458 H460 D133 H385 H387
BS03 ZN A E78 H150 E19 H91
BS04 1B7 A Q73 G74 L91 D93 Y132 Q134 G135 K168 F169 I171 G291 T292 T293 Q14 G15 L32 D34 Y73 Q75 G76 K109 F110 I112 G218 T219 T220 MOAD: ic50=0.61uM
PDBbind-CN: -logKd/Ki=6.21,IC50=0.61uM
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:4i0d, PDBe:4i0d, PDBj:4i0d
PDBsum4i0d
PubMed23570791
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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