Structure of PDB 4azy Chain A Binding Site BS01

Receptor Information
>4azy Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP
FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR
ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV
PNLFSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN
GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD
GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV
EDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC
HVHDEFRTAAVEGPFVTLDMEDCGY
Ligand information
Ligand ID7F3
InChIInChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1
InChIKeyUDQUVXUVXUGJFO-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)F)C(=NC2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N
CACTVS 3.385NC1=N[C](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
ACDLabs 12.01FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
OpenEye OEToolkits 1.9.2c1cc2c(c(c1)F)C(=N[C@@]2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N
CACTVS 3.385NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
FormulaC24 H14 F5 N5
Name(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
ChEMBLCHEMBL2177909
DrugBank
ZINC
PDB chain4azy Chain A Residue 1507 [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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PDB4azy Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		G11 Q12 D32 S35 Y71 Q73 W76 F108 I110 W115 I118 D228 G230
Binding residue
(residue number reindexed from 1)		G15 Q16 D36 S39 Y75 Q77 W80 F112 I114 W119 I122 D219 G221
Annotation score1
Binding affinityMOAD: ic50=125nM
PDBbind-CN: -logKd/Ki=6.70,IC50=198nM
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:4azy, PDBe:4azy, PDBj:4azy
PDBsum4azy
PubMed22924815
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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