Structure of PDB 3ku9 Chain B Binding Site BS01

Receptor Information
>3ku9 Chain B (length=465) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGPRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAGI
NVELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDGG
VYDEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQPN
GPATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVADQ
RGYEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKTE
DNSVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTMIF
LKFPRKFWPEGKGREFFLYASSRRGYYGVWQEFEKQYPDANVLLVTVTDE
ESRRIEQQSDEQTKAEIMQVLRKMFPGKDVPDATDILVPRWWSDRFYKGT
FSNWPVGVNRYEYDQLRAPVGRVYFTGEHTSEHYNGYVHGAYLSGIDSAE
ILINCAQKKMCKYHV
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3ku9 Chain B Residue 500 [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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PDB3ku9 The crystal structure of the mutant K300M of polyamine oxidase from ZEA MAYS unveils the role of LYS300 in catalysis
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G11 G13 S15 E35 A36 G42 R43 G57 A58 W60 V237 F398 Y399 T402 F403 G429 E430 G438 Y439 V440 A443
Binding residue
(residue number reindexed from 1)		G9 G11 S13 E33 A34 G40 R41 G55 A56 W58 V235 F396 Y397 T400 F401 G427 E428 G436 Y437 V438 A441
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E62 D195 M300
Catalytic site (residue number reindexed from 1) E60 D193 M298
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ku9, PDBe:3ku9, PDBj:3ku9
PDBsum3ku9
PubMed
UniProtO64411|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)

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