Structure of PDB 1h82 Chain A Binding Site BS02

Receptor Information
>1h82 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 IDGZZ
InChIInChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
InChIKeyRONFGUROBZGJKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCCCCCCCNCCCCCCCCN/C(=N/[H])/N
CACTVS 3.341NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N
ACDLabs 10.04[N@H]=C(N)NCCCCCCCCNCCCCCCCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCCCCCCNCCCCCCCCNC(=N[H])N
FormulaC18 H41 N7
NameN-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCTYL}GUANIDINE;
GUAZATINE
ChEMBLCHEMBL102276
DrugBank
ZINCZINC000004098976
PDB chain1h82 Chain A Residue 590 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1h82 Structural Bases for Inhibitor Binding and Catalysis in Polyamine Oxidase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E62 Y169 E170 F171 T183 Y298 F403 N405 N437 Y439
Binding residue
(residue number reindexed from 1)		E58 Y165 E166 F167 T179 Y294 F399 N401 N433 Y435
Annotation score1
Binding affinityMOAD: Ki=7.5nM
BindingDB: Ki=7.5nM
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:1h82, PDBe:1h82, PDBj:1h82
PDBsum1h82
PubMed11258887
UniProtO64411|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)

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