Structure of PDB 3ttn Chain A Binding Site BS01

Receptor Information
>3ttn Chain A (length=335) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLHIYNWTDYIAPTTLKDFTKESGIDVSYDVFDSNETLEGKLVSGHSGYD
IVVPSNNFLGKQIQAGAFQKLDKSKLPNWKNLDPALLKQLEVSDPGNQYA
VPYLWGTNGIGYNVAKVKEVLGDQPIDSWAILFEPENMKKLAKCGVAFMD
SGDEMLPAALNYLGLDPNTHDPKDYKKAEEVLTKVRPYVSYFHSSKYISD
LANGNICVAFGYSGDVFQAAARAEEAGKGIDIQYVIPKEGANLWFDLMAI
PADAKAADNAYAFIDYLLRPEVIAKVSDYVGYANAIPGARPLMDKSVSDS
EEVYPPQAVLDKLYVSAVLPAKVLRLQTRTWTRIK
Ligand information
Ligand IDSPD
InChIInChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChIKeyATHGHQPFGPMSJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCNCCCN)CN
ACDLabs 10.04NCCCNCCCCN
CACTVS 3.341NCCCCNCCCN
FormulaC7 H19 N3
NameSPERMIDINE;
N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE;
PA(34)
ChEMBLCHEMBL19612
DrugBankDB03566
ZINCZINC000001532612
PDB chain3ttn Chain A Residue 363 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ttn Structural Basis of Substrate Binding Specificity Revealed by the Crystal Structures of Polyamine Receptors SpuD and SpuE from Pseudomonas aeruginosa
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W34 T35 Y37 S82 E181 Y239 D242 W271 D273
Binding residue
(residue number reindexed from 1)		W7 T8 Y10 S55 E154 Y212 D215 W244 D246
Annotation score4
Binding affinityMOAD: Kd=14.3nM
PDBbind-CN: -logKd/Ki=7.84,Kd=14.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019808 polyamine binding
GO:0019809 spermidine binding
Biological Process
GO:0015846 polyamine transport
Cellular Component
GO:0005615 extracellular space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ttn, PDBe:3ttn, PDBj:3ttn
PDBsum3ttn
PubMed22300763
UniProtQ9I6J0|SPUE_PSEAE Spermidine-binding periplasmic protein SpuE (Gene Name=spuE)

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