Structure of PDB 2zjk Chain C Binding Site BS01

Receptor Information
>2zjk Chain C (length=371) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPH
PFLHRYYQRQLSSTYRDLRKGVYVPYCQGKWEGELGTDLVSIPHGPNVTV
RANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTH
VPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVE
INGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKF
PDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLR
PVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDE
FRTAAVEGPFVTLDMEDCGYN
Ligand information
Ligand IDF1K
InChIInChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
InChIKeyOYTFYWWLBPDTNS-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc(CN2CCN[CH](C2)C(=O)NCCCS)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[N@@]2CCN[C@@H](C2)C(=O)NCCCS)F
OpenEye OEToolkits 1.5.0c1cc(ccc1CN2CCNC(C2)C(=O)NCCCS)F
ACDLabs 10.04Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCCS
CACTVS 3.341Fc1ccc(CN2CCN[C@@H](C2)C(=O)NCCCS)cc1
FormulaC15 H22 F N3 O S
Name(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide;
4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
ChEMBL
DrugBankDB07737
ZINCZINC000039029988
PDB chain2zjk Chain C Residue 449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2zjk Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y71 C72 G230 R235
Binding residue
(residue number reindexed from 1)		Y76 C77 G223 R228
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 A39 Y71 D228 T231
Catalytic site (residue number reindexed from 1) D37 S40 N42 A44 Y76 D221 T224
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2zjk, PDBe:2zjk, PDBj:2zjk
PDBsum2zjk
PubMed
UniProtP56817|BACE1_HUMAN Beta-secretase 1 (Gene Name=BACE1)

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