Structure of PDB 5lub Chain B Binding Site BS01

Receptor Information
>5lub Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIA
YSEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVK
GIGSGKVLKSGPQDHVFIYFTDHGSTGILVFPNEDLHVKDLNETIHYMYK
HKMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKR
STYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTQTSHVMQYGNKTI
STMKVMQFQGMK
Ligand information
Ligand ID3Y7
InChIInChI=1S/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2
InChIKeyLWCSTSZSZFUHAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c2c(c1N)non2)N3CCOCC3
CACTVS 3.385Nc1ccc(N2CCOCC2)c3nonc13
ACDLabs 12.01n1onc2c(ccc(c12)N)N3CCOCC3
FormulaC10 H12 N4 O2
Name7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
ChEMBLCHEMBL1470357
DrugBank
ZINCZINC000000816582
PDB chain5lub Chain B Residue 304 [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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PDB5lub Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R44 C189 S216 A218
Binding residue
(residue number reindexed from 1)		R19 C164 S191 A193
Annotation score1
Binding affinityMOAD: ic50=0.7uM
PDBbind-CN: -logKd/Ki=6.15,IC50=0.7uM
Enzymatic activity
Enzyme Commision number 3.4.22.34: legumain.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5lub, PDBe:5lub, PDBj:5lub
PDBsum5lub
PubMed28345579
UniProtQ99538|LGMN_HUMAN Legumain (Gene Name=LGMN)

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