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Structure of PDB 5i3x Chain A Binding Site BS01

Receptor Information >5i3x Chain A (length=373) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFL HRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRAN IAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPN LFSLQLCGLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEI NGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFP DGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRP VEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE FRTAAVEGPFVTLDMEDCGYNIP

Ligand information Ligand ID 68J InChI InChI=1S/C37H39FN4O2/c1-36(2,3)21-22-40-33(43)17-13-28-24-29-23-27(12-16-32(29)41-34(28)39)31-9-5-4-7-25(31)8-6-18-37(19-20-37)42-35(44)26-10-14-30(38)15-11-26/h4-5,7,9-12,14-16,23-24H,13,17-22H2,1-3H3,(H2,39,41)(H,40,43)(H,42,44) InChIKey QLQWEADMFLXRFH-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 OpenEye OEToolkits 2.0.4 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F CACTVS 3.385 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5 Formula C37 H39 F N4 O2 Name N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide ChEMBL CHEMBL3808441 DrugBank ZINC ZINC000584904820 PDB chain 5i3x 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 5i3x Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. Resolution 1.85 Å Binding residue (original residue number in PDB) G13 D32 G34 V69 Y71 K75 W76 F108 Y198 D228 G230 T232 Binding residue (residue number reindexed from 1) G15 D34 G36 V71 Y73 K77 W78 F110 Y190 D220 G222 T224 Annotation score 1 Binding affinity MOAD: Kd=8nM PDBbind-CN: -logKd/Ki=8.10,Kd=8nM BindingDB: Kd=8.0nM,IC50=191nM

Enzymatic activity Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231 Catalytic site (residue number reindexed from 1) D34 S37 N39 A41 Y73 D220 T223 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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