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Structure of PDB 4h1e Chain A Binding Site BS01

Receptor Information >4h1e Chain A (length=386) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHP FLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVR ANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHV PNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRRE WYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVK SIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSF RITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRAR KRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN

Ligand information Ligand ID 10J InChI InChI=1S/C25H21N5O2S/c1-29-23(32)20-13-30(22(31)17-7-3-2-4-8-17)15-25(20,28-24(29)27)21-11-19(14-33-21)18-9-5-6-16(10-18)12-26/h2-11,14,20H,13,15H2,1H3,(H2,27,28)/t20-,25-/m0/s1 InChIKey POOXGNGZUXTIQE-CPJSRVTESA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)C(=O)c3ccccc3)c4cc(cs4)c5cccc(c5)C#N CACTVS 3.370 CN1C(=N)N[C]2(CN(C[CH]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N ACDLabs 12.01 O=C(c1ccccc1)N4CC5(c3scc(c2cc(C#N)ccc2)c3)NC(=[N@H])N(C(=O)C5C4)C OpenEye OEToolkits 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)C(=O)c5ccccc5 CACTVS 3.370 CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)C(=O)c3ccccc3)c4scc(c4)c5cccc(c5)C#N Formula C25 H21 N5 O2 S Name 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile ChEMBL CHEMBL2178145 DrugBank ZINC ZINC000034787145 PDB chain 4h1e Chain A Residue 501 [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 4h1e Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. Resolution 1.9 Å Binding residue (original residue number in PDB) Q73 L91 D93 S96 V130 Y132 F169 W176 R189 D289 G291 Binding residue (residue number reindexed from 1) Q16 L34 D36 S39 V73 Y75 F112 W119 R132 D232 G234 Annotation score 1 Binding affinity MOAD: Ki=3nM PDBbind-CN: -logKd/Ki=8.52,Ki=3nM

Enzymatic activity Catalytic site (original residue number in PDB) D93 S96 N98 A100 Y132 D289 T292 Catalytic site (residue number reindexed from 1) D36 S39 N41 A43 Y75 D232 T235 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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