Structure of PDB 5lua Chain B Binding Site BS01

Receptor Information

>5lua 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 ID

5KN

InChI

InChI=1S/C14H21N3O2/c15-13-2-1-12(16-3-7-18-8-4-16)11-14(13)17-5-9-19-10-6-17/h1-2,11H,3-10,15H2

InChIKey

VEMKXLKXBFHADY-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1N2CCOCC2)N3CCOCC3)N
ACDLabs 12.01	c1c(N)c(cc(c1)N2CCOCC2)N3CCOCC3
CACTVS 3.385	Nc1ccc(cc1N2CCOCC2)N3CCOCC3

Formula

C14 H21 N3 O2

Name

2,4-di(morpholin-4-yl)aniline

PDB chain

5lua Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5lua Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	R44 H148 C189 S216 Y228 D231
Binding residue (residue number reindexed from 1)	R19 H123 C164 S191 Y203 D206
Annotation score	1

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:5lua, PDBe:5lua, PDBj:5lua
PDBsum	5lua
PubMed	28345579
UniProt	Q99538\|LGMN_HUMAN Legumain (Gene Name=LGMN)

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