Structure of PDB 5lgb Chain A Binding Site BS02

Receptor Information
>5lgb Chain A (length=456) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRVLVVGSGIAGLGAAQKLCSAAPHLRVLEATASAGGRIRSERCFGGVV
ELGAHWIHGPSQDNPVFQLAAEFGLLGEKIWSSSGTSVSLELMTEMARLF
YGLIERTREFLNESETPMASVGEFLKKEISQQVASWTDTRKRKLAILNTF
FNIECCVSGTHSMDLVALAPFGEYTVLDCILAGGYQGLTDRILASLPKDT
VAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLG
FLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWQFIQVVWE
DTSPLQDTALSLQDTWFKKLIGFLVQPHVLCGFIAGLESEFMETLSDEEV
LLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDL
DLMAQPLPGLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVE
QSRPRL
Ligand information
Ligand IDMD2
InChIInChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChIKeyIKSQCMLJDHRWOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04C(=C\CNCCCCNC/C=C=C)=C
OpenEye OEToolkits 1.5.0C=C=CCNCCCCNCC=C=C
CACTVS 3.341[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]
FormulaC12 H20 N2
NameN,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE;
MDL72527
ChEMBLCHEMBL417844
DrugBankDB04188
ZINCZINC000003874176
PDB chain5lgb Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lgb The Structure of Murine N(1)-Acetylspermine Oxidase Reveals Molecular Details of Vertebrate Polyamine Catabolism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)
V187 F201 Y204 Y430 S473
Binding residue
(residue number reindexed from 1)
V157 F171 Y174 Y388 S425
Annotation score1
Binding affinityBindingDB: Ki=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64
Catalytic site (residue number reindexed from 1) H58
Enzyme Commision number 1.5.3.13: N(1)-acetylpolyamine oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5lgb, PDBe:5lgb, PDBj:5lgb
PDBsum5lgb
PubMed28029774
UniProtQ8C0L6|PAOX_MOUSE Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (Gene Name=Paox)

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