Structure of PDB 1h83 Chain C Binding Site BS02

Receptor Information
>1h83 Chain C (length=462) 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
INCAQKKMCKYH
Ligand information
Ligand IDDIA
InChIInChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
InChIKeyPWGJDPKCLMLPJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCCCN)CCCN
ACDLabs 10.04
CACTVS 3.341		NCCCCCCCCN
FormulaC8 H20 N2
NameOCTANE 1,8-DIAMINE;
1,8-DIAMINOOCTANE;
OCTAMETHYLENEDIAMINE;
1,8-OCTANEDIAMINE
ChEMBLCHEMBL29392
DrugBankDB04333
ZINCZINC000001677582
PDB chain1h83 Chain C Residue 590 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h83 Structural Bases for Inhibitor Binding and Catalysis in Polyamine Oxidase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E62 E170 F171 Y298 F403 N437 G438 Y439
Binding residue
(residue number reindexed from 1)		E58 E166 F167 Y294 F399 N433 G434 Y435
Annotation score3
Binding affinityMOAD: Ki=300nM
BindingDB: Ki=300nM
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:1h83, PDBe:1h83, PDBj:1h83
PDBsum1h83
PubMed11258887
UniProtO64411|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)

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