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Structure of PDB 2ph6 Chain A Binding Site BS01

Receptor Information >2ph6 Chain A (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP FLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVR ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV PNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEIN GQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPD GFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPV SQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE FRTAAVEGPFVTLDMEDCGYN

Ligand information Ligand ID 712 InChI InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1 InChIKey PTQRJCCBUDSHTQ-WHLCRQNOSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@@](C)(Cc3ccccc3)N ACDLabs 10.04 O=S(=O)(N(c1cc(cc(c1)COC(=O)C(N)(C)Cc2ccccc2)C(=O)NC(c3ccc(F)cc3)C)C)C OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)C(C)(Cc3ccccc3)N CACTVS 3.341 C[CH](NC(=O)c1cc(COC(=O)[C](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3 CACTVS 3.341 C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3 Formula C28 H32 F N3 O5 S Name 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE ChEMBL CHEMBL218451 DrugBank ZINC ZINC000014960453 PDB chain 2ph6 Chain A Residue 401 [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 2ph6 Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors. Resolution 2.0 Å Binding residue (original residue number in PDB) G11 Q12 G13 L30 D32 G34 Y71 T72 Q73 D228 G230 T231 T232 N233 R235 A335 Binding residue (residue number reindexed from 1) G15 Q16 G17 L34 D36 G38 Y75 T76 Q77 D219 G221 T222 T223 N224 R226 A321 Annotation score 1 Binding affinity MOAD: ic50=27nM PDBbind-CN: -logKd/Ki=7.57,IC50=27nM BindingDB: IC50=163nM

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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