Structure of PDB 3h0b Chain B Binding Site BS01

Receptor Information
>3h0b Chain B (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDB35
InChIInChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1
InChIKeyRFLOFHKRBGKCOB-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)c3ccc(OC)c(F)c3
OpenEye OEToolkits 1.5.0COc1ccc(cc1CC(c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
CACTVS 3.341COc1ccc(cc1F)[CH](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3
OpenEye OEToolkits 1.5.0COc1ccc(cc1C[C@@H](c2ccc(c(c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]
CACTVS 3.341COc1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=O)c3c[nH]c(N)n3
FormulaC19 H19 F N4 O4
Name4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
ChEMBL
DrugBankDB07415
ZINCZINC000039279920
PDB chain3h0b Chain B Residue 449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3h0b Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 D32 S35 Y71 W76 F108 W115 I118 D228 G230
Binding residue
(residue number reindexed from 1)		Q16 G17 L34 D36 S39 Y75 W80 F112 W119 I122 D221 G223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D221 T224
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:3h0b, PDBe:3h0b, PDBj:3h0b
PDBsum3h0b
PubMed19409780
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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