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Structure of PDB 2viz Chain A Binding Site BS01

Receptor Information >2viz 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] EMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHR YYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPQVTVRANIA AITESDKFFIQGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLF SLQLCGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKM DCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGE QLVCWQAGTTPWNIFPVISLYLMGEVTQQSFRITILPQQYLRPVEDVATS QDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEF RTAAVEGPFVTLDMEDCGYN

Ligand information Ligand ID VG4 InChI InChI=1S/C33H44N4O5/c1-3-17-42-28-20-25(19-27(21-28)37-16-10-15-31(37)39)33(41)36-29(18-24-11-6-4-7-12-24)30(38)22-34-23(2)32(40)35-26-13-8-5-9-14-26/h4,6-7,10-12,16,19-21,23,26,29-30,34,38H,3,5,8-9,13-15,17-18,22H2,1-2H3,(H,35,40)(H,36,41)/t23-,29-,30+/m0/s1 InChIKey OCMGZBXBWVXWRJ-KEPSJGTLSA-N SMILES Software SMILES CACTVS 3.341 CCCOc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3)N4C=CCC4=O OpenEye OEToolkits 1.5.0 CCCOc1cc(cc(c1)N2C=CCC2=O)C(=O)NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O OpenEye OEToolkits 1.5.0 CCCOc1cc(cc(c1)N2C=CCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=O)NC4CCCCC4)O CACTVS 3.341 CCCOc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)N4C=CCC4=O ACDLabs 10.04 O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cc(OCCC)cc(c2)N3C=CCC3=O)Cc4ccccc4)C Formula C33 H44 N4 O5 Name N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide ChEMBL DrugBank ZINC ZINC000038994181 PDB chain 2viz Chain A Residue 1448 [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 2viz Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Resolution 1.6 Å Binding residue (original residue number in PDB) G74 L91 D93 G95 S96 Y132 T133 Q134 F169 W176 D289 G291 T292 T293 N294 N446 Binding residue (residue number reindexed from 1) G13 L30 D32 G34 S35 Y71 T72 Q73 F108 W115 D213 G215 T216 T217 N218 N370 Annotation score 1 Binding affinity MOAD: ic50=605nM PDBbind-CN: -logKd/Ki=6.22,IC50=605nM

Enzymatic activity Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292 Catalytic site (residue number reindexed from 1) D32 S35 N37 A39 Y71 D213 T216 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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