Structure of PDB 3inh Chain A Binding Site BS01

Receptor Information
>3inh Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF
LHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIA
AITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF
SLQLCGAGFLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRT
AAVEGPFVTLDCGYNI
Ligand information
Ligand ID569
InChIInChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m1/s1
InChIKeyRNJTYVPMRSKRKE-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F
CACTVS 3.352CN1C(=N[C@](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
ACDLabs 11.02O=C3N(C(=NC3(c2cc(c1cncnc1)c(F)cc2)c4ccc(OC(F)(F)F)cc4)N)C
CACTVS 3.352CN1C(=N[C](C1=O)(c2ccc(OC(F)(F)F)cc2)c3ccc(F)c(c3)c4cncnc4)N
OpenEye OEToolkits 1.7.0CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)(F)F)c3ccc(c(c3)c4cncnc4)F
FormulaC21 H15 F4 N5 O2
Name(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one
ChEMBLCHEMBL568115
DrugBank
ZINCZINC000034631070
PDB chain3inh Chain A Residue 1 [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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PDB3inh Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G73 Q74 G75 D94 S97 V131 W138 F170 I172 W177 I180 R190 D290 G292
Binding residue
(residue number reindexed from 1)		G14 Q15 G16 D35 S38 V72 W76 F108 I110 W115 I118 R128 D221 G223
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM,EC50=270nM
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 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:3inh, PDBe:3inh, PDBj:3inh
PDBsum3inh
PubMed19968289
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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