Structure of PDB 1tqf Chain A Binding Site BS01

Receptor Information
>1tqf Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV
EQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID32P
InChIInChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
InChIKeyUUMRCVIXZFKZAU-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3
CACTVS 3.341C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)NCCCCCN
ACDLabs 10.04Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C
FormulaC29 H34 F N3 O6 S
Name3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
ChEMBLCHEMBL426717
DrugBank
ZINCZINC000010339546
PDB chain1tqf Chain A Residue 401 [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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PDB1tqf Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q12 G13 L30 Y71 T72 Q73 F108 S229 G230 T231 T232 N233 R235 A335
Binding residue
(residue number reindexed from 1)		Q16 G17 L34 Y75 T76 Q77 F112 S220 G221 T222 T223 N224 R226 A321
Annotation score1
Binding affinityMOAD: ic50=1.4uM
PDBbind-CN: -logKd/Ki=5.85,IC50=1.4uM
BindingDB: IC50=1400nM
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 D219 T222
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:1tqf, PDBe:1tqf, PDBj:1tqf
PDBsum1tqf
PubMed15566281
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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