Structure of PDB 1b5q Chain A Binding Site BS02

Receptor Information
>1b5q Chain A (length=459) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAGINV
ELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDGGVY
DEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQPNGP
ATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVADQRG
YEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKTEDN
SVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTKIFLK
FPRKFWPEGKGREFFLYASSRRGYYGVWQEFEKQYPDANVLLVTVTDEES
RRIEQQSDEQTKAEIMQVLRKMFPGKDVPDATDILVPRWWSDRFYKGTFS
NWPVGVNRYEYDQLRAPVGRVYFTGEHTSEHYNGYVHGAYLSGIDSAEIL
INCAQKKMC
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 chain1b5q Chain A Residue 590 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b5q A 30-angstrom-long U-shaped catalytic tunnel in the crystal structure of polyamine oxidase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W60 E62 Y169 E170 F171 Y298 F403 S404 N405 G438 Y439
Binding residue
(residue number reindexed from 1)		W56 E58 Y165 E166 F167 Y294 F399 S400 N401 G434 Y435
Annotation score1
Binding affinityMOAD: Ki=550nM
Enzymatic activity
Catalytic site (original residue number in PDB) E62 D195 K300
Catalytic site (residue number reindexed from 1) E58 D191 K296
Enzyme Commision number 1.5.3.14: polyamine oxidase (propane-1,3-diamine-forming).
1.5.3.15: N(8)-acetylspermidine oxidase (propane-1,3-diamine-forming).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046592 polyamine oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0052897 N8-acetylspermidine:oxygen oxidoreductase (propane-1,3-diamine-forming) activity
GO:0052900 spermine oxidase (propane-1,3-diamine-forming) activity
Biological Process
GO:0006598 polyamine catabolic process
GO:0046208 spermine catabolic process
Cellular Component
GO:0009505 plant-type cell wall
GO:0048046 apoplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1b5q, PDBe:1b5q, PDBj:1b5q
PDBsum1b5q
PubMed10368296
UniProtO64411|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)

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