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Structure of PDB 3ooz Chain A Binding Site BS01

Receptor Information >3ooz Chain A (length=368) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN LFSLQLCGAEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVR VEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTE KFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQY LRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACDEFR TAAVEGPFVTLDMEDCGY

Ligand information Ligand ID ZOO InChI InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1 InChIKey ZSIZOKHLIKKQIV-JOCHJYFZSA-N SMILES Software SMILES ACDLabs 12.01 O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C OpenEye OEToolkits 1.7.0 CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F CACTVS 3.370 CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N CACTVS 3.370 CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N OpenEye OEToolkits 1.7.0 CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F Formula C22 H19 F4 N3 O2 Name (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one ChEMBL CHEMBL1270835 DrugBank ZINC ZINC000064512404 PDB chain 3ooz Chain A Residue 1 [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 3ooz Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability Resolution 1.8 Å Binding residue (original residue number in PDB) Q74 G75 D94 S97 N99 Y133 W138 F170 I172 W177 I180 D290 G292 T293 T294 Binding residue (residue number reindexed from 1) Q14 G15 D34 S37 N39 Y73 W78 F110 I112 W117 I120 D223 G225 T226 T227 Annotation score 1 Binding affinity MOAD: ic50=0.014uM PDBbind-CN: -logKd/Ki=7.85,IC50=14nM BindingDB: IC50=32nM

Enzymatic activity Catalytic site (original residue number in PDB) D94 S97 N99 A101 Y133 D290 T293 Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D223 T226 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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