Structure of PDB 4acu Chain A Binding Site BS01

Receptor Information
>4acu 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]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEING
QDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDG
FWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVE
DVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACH
VHDEFRTAAVEGPFVTLEDCGY
Ligand information
Ligand IDQN7
InChIInChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1
InChIKeyRECVUKARQVUVBY-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)[C@@]3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
ACDLabs 12.01Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5
CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
OpenEye OEToolkits 1.9.2COc1cccc(c1F)c2cccc(c2)C3(C4=NCC(CN4C(=N3)N)(F)F)c5ccncc5
CACTVS 3.385COc1cccc(c1F)c2cccc(c2)[C@]3(N=C(N)N4CC(F)(F)CN=C34)c5ccncc5
FormulaC24 H20 F3 N5 O
Name(8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
ChEMBLCHEMBL3260842
DrugBank
ZINCZINC000073294933
PDB chain4acu Chain A Residue 1506 [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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PDB4acu Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G11 G13 L30 D32 S35 Y71 Q73 F108 I110 W115 I118 D228 S229 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G15 G17 L34 D36 S39 Y75 Q77 F112 I114 W119 I122 D218 S219 G220 T221 T222
Annotation score1
Binding affinityMOAD: ic50=40.7nM
PDBbind-CN: -logKd/Ki=7.39,IC50=40.7nM
BindingDB: IC50=20nM
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 D218 T221
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:4acu, PDBe:4acu, PDBj:4acu
PDBsum4acu
PubMed22325942
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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