Structure of PDB 3h0b Chain A Binding Site BS01

Receptor Information
>3h0b Chain A (length=372) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHD
EFRTAAVEGPFVTLDMEDCGYN
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 A Residue 449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 L30 D32 S35 Y71 W76 F108 W115 I118 D228 G230
Binding residue
(residue number reindexed from 1)		Q15 L33 D35 S38 Y74 W79 F111 W118 I121 D220 G222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,IC50=3.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D220 T223
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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