Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 3kn0 Chain B Binding Site BS01

Receptor Information >3kn0 Chain B (length=389) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF RITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFD RARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand information Ligand ID 3TO InChI InChI=1S/C20H23N3O/c1-23(15-19-8-4-12-24-19)14-17-6-2-5-16(13-17)9-10-18-7-3-11-22-20(18)21/h2-8,11-13H,9-10,14-15H2,1H3,(H2,21,22) InChIKey PGBSGPMEMSPFFE-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.0 C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3 OpenEye OEToolkits 1.7.0 CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3 CACTVS 3.352 CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2 Formula C20 H23 N3 O Name 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine ChEMBL CHEMBL569654 DrugBank ZINC ZINC000045260081 PDB chain 3kn0 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3kn0 Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors. Resolution 1.9 Å Binding residue (original residue number in PDB) Q73 G74 D93 G95 Y132 Q134 F169 D289 G291 T292 T293 Binding residue (residue number reindexed from 1) Q16 G17 D36 G38 Y75 Q77 F112 D232 G234 T235 T236 Annotation score 1 Binding affinity MOAD: Kd~100uM BindingDB: IC50=250nM

Enzymatic activity Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292 Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235 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

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component