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Structure of PDB 3nsh Chain C Binding Site BS01

Receptor Information >3nsh Chain C (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPF LHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRA NIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVP NLFSLQLCGAGFPLNASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVI IVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAAS STEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILP QQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSAC HVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand information Ligand ID 957 InChI InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1 InChIKey YEGCCSKZPHGALE-LEWJYISDSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.0 CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc(cs3)CC(C)(C)C)O ACDLabs 12.01 Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3 OpenEye OEToolkits 1.7.0 CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC2)c3cc(cs3)CC(C)(C)C)O CACTVS 3.370 CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(C)C)c3 CACTVS 3.370 CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3 Formula C24 H32 F2 N2 O2 S Name N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide ChEMBL CHEMBL1230648 DrugBank ZINC ZINC000058655658 PDB chain 3nsh Chain C Residue 407 [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 3nsh Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Resolution 2.2 Å Binding residue (original residue number in PDB) D38 G40 V75 P76 Y77 T78 F114 D234 G236 Binding residue (residue number reindexed from 1) D35 G37 V72 P73 Y74 T75 F111 D226 G228 Annotation score 1 Binding affinity MOAD: ic50=470nM BindingDB: IC50=470nM

Enzymatic activity Catalytic site (original residue number in PDB) D38 S41 N43 A45 Y77 D234 T237 Catalytic site (residue number reindexed from 1) D35 S38 N40 A42 Y74 D226 T229 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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