Structure of PDB 4i0d Chain A Binding Site BS04

Receptor Information
>4i0d Chain A (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQD
LKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFW
LGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDV
ATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
Ligand information
Ligand ID1B7
InChIInChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeySFUUSYIYAKSHRW-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC
OpenEye OEToolkits 1.7.6CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.6CCCc1cscc1C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)C
CACTVS 3.370CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)ccc23)C(O)=O
FormulaC21 H25 Cl N2 O2 S
NameN-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
ChEMBL
DrugBank
ZINCZINC000095921212
PDB chain4i0d Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i0d Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		Q73 G74 L91 D93 Y132 Q134 G135 K168 F169 I171 G291 T292 T293
Binding residue
(residue number reindexed from 1)		Q14 G15 L32 D34 Y73 Q75 G76 K109 F110 I112 G218 T219 T220
Annotation score1
Binding affinityMOAD: ic50=0.61uM
PDBbind-CN: -logKd/Ki=6.21,IC50=0.61uM
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.
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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