Structure of PDB 5uyu Chain A Binding Site BS01

Receptor Information
>5uyu Chain A (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL
HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN
IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN
LFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI
NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP
DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP
VDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEF
RTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand ID8QV
InChIInChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
InChIKeyPAMPHNBKOPBUKU-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC#Cc1cc(cnc1)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6
CACTVS 3.385CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C@]5(COC(=N5)N)c3c2)C6=CCOCC6
ACDLabs 12.01C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
OpenEye OEToolkits 2.0.6CC#Cc1cc(cnc1)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)C6=CCOCC6
CACTVS 3.385CC#Cc1cncc(c1)c2ccc3Oc4cnc(cc4[C]5(COC(=N5)N)c3c2)C6=CCOCC6
FormulaC27 H22 N4 O3
Name(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
ChEMBLCHEMBL4284110
DrugBank
ZINC
PDB chain5uyu Chain A Residue 406 [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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PDB5uyu Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G11 Q12 G13 L30 D32 G34 S35 Y71 F108 I110 W115 I118 R128 D228 S229 G230 T231 T232
Binding residue
(residue number reindexed from 1)		G13 Q14 G15 L32 D34 G36 S37 Y73 F110 I112 W117 I120 R130 D220 S221 G222 T223 T224
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.51,IC50=0.31nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D220 T223
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:5uyu, PDBe:5uyu, PDBj:5uyu
PDBsum5uyu
PubMed30108829
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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