Structure of PDB 4i0g Chain A Binding Site BS04

Receptor Information
>4i0g Chain A (length=393) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRV
EINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEK
FPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYL
RPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAV
SACHVHDEFRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHHH
Ligand information
Ligand ID1B9
InChIInChI=1S/C18H18BrClN2O2S/c1-18(2)7-10-5-12(20)3-4-13(10)16(22-18)21-15(17(23)24)6-11-8-25-9-14(11)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKeyLZMNPXMCRBRYAN-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1c(csc1)CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3Br)C(=O)O)Cl)C
OpenEye OEToolkits 1.7.6CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(=O)O)Cl)C
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3Br)C(O)=O
CACTVS 3.370CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(O)=O
FormulaC18 H18 Br Cl N2 O2 S
Name3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
ChEMBL
DrugBank
ZINCZINC000095921046
PDB chain4i0g 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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PDB4i0g Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Q73 G74 D93 Y132 G135 K168 G291 T292 T293
Binding residue
(residue number reindexed from 1)		Q16 G17 D36 Y75 G78 K111 G224 T225 T226
Annotation score1
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 D222 T225
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:4i0g, PDBe:4i0g, PDBj:4i0g
PDBsum4i0g
PubMed23465612
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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