Structure of PDB 3lhg Chain A Binding Site BS01

Receptor Information
>3lhg Chain A (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA
NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP
NLFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIV
RVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASST
EKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQ
YLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVH
DEFRTAAVEGPFVTDCGYN
Ligand information
Ligand IDZ81
InChIInChI=1S/C21H16F2N4O/c1-27-19(28)21(26-20(27)24,14-7-9-25-10-8-14)15-4-2-3-13(11-15)17-12-16(22)5-6-18(17)23/h2-12H,1H3,(H2,24,26)/t21-/m1/s1
InChIKeyRKYFABJLGJZOBA-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN1C(=N[C@](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
CACTVS 3.352CN1C(=N[C](C1=O)(c2ccncc2)c3cccc(c3)c4cc(F)ccc4F)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccncc2)c3cccc(c3)c4cc(ccc4F)F
FormulaC21 H16 F2 N4 O
Name(5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one;
4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
ChEMBLCHEMBL1092788
DrugBank
ZINCZINC000049070014
PDB chain3lhg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lhg Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G73 G75 D94 S97 F170 I172 W177 I180 D290 G292
Binding residue
(residue number reindexed from 1)		G14 G16 D35 S38 F111 I113 W118 I121 D224 G226
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293
Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D224 T227
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:3lhg, PDBe:3lhg, PDBj:3lhg
PDBsum3lhg
PubMed20202842
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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