Structure of PDB 3q9e Chain F Binding Site BS01

Receptor Information
>3q9e Chain F (length=341) Species: 40837 (Mycoplana ramosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVIFSEDHKLRNAKTELYGGELVPPFEAPFRAEWILAAVKEAGFDDVVA
PARHGLETVLKVHDAGYLNFLETAWDRWKAAGYKGEAIATSFPVRRTSPR
IPTDIEGQIGYYCNAAETAISPGTWEAALSSMASAIDGADLIAAGHKAAF
SLCRPPGHAAGIDMFGGYCFINNAAVAAQRLLDKGAKKIAILDVDFHHGN
GTQDIFYERGDVFFASLHGDPAEAFPHFLGYAEETGKGAGAGTTANYPMG
RGTPYSVWGEALTDSLKRIAAFGAEAIVVSLGVDTFEQDPISFFKLTSPD
YITMGRTIAASGVPLLVVMEGGYGVPEIGLNVANVLKGVAG
Ligand information
Ligand IDSP5
InChIInChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
InChIKeyGUNURVWAJRRUAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCCNCCCCNCCCN)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)NCCCNCCCCNCCCN
FormulaC12 H28 N4 O
NameN-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide;
N1-AcSpermine
ChEMBLCHEMBL131004
DrugBank
ZINCZINC000003870097
PDB chain3q9e Chain F Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q9e Structure of prokaryotic polyamine deacetylase reveals evolutionary functional relationships with eukaryotic histone deacetylases .
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y19 P156 H158 G167 Y168 H197 F225 Y323
Binding residue
(residue number reindexed from 1)		Y19 P156 H158 G167 Y168 H197 F225 Y323
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.48: acetylspermidine deacetylase.
3.5.1.62: acetylputrescine deacetylase.
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047609 acetylputrescine deacetylase activity
GO:0047611 acetylspermidine deacetylase activity
Biological Process
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:3q9e, PDBe:3q9e, PDBj:3q9e
PDBsum3q9e
PubMed21268586
UniProtQ48935|APAH_MYCRA Acetylpolyamine amidohydrolase (Gene Name=aphA)

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