Structure of PDB 3l1r Chain A Binding Site BS01

Receptor Information
>3l1r Chain A (length=467) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVGPRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAG
INVELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDG
GVYDEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQP
NGPATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVAD
QRGYEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKT
EDNSVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTMI
FLKFPRKFWPEGKGREFFLYASSRRGYYGVWQEFEKQYPDANVLLVTVTD
EESRRIEQQSDEQTKAEIMQVLRKMFPGKDVPDATDILVPRWWSDRFYKG
TFSNWPVGVNRYEYDQLRAPVGRVYFTGEHTSEHYNGYVHGAYLSGIDSA
EILINCAQKKMCKYHVQ
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 chain3l1r Chain A 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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PDB3l1r 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)		V10 G11 G13 S15 E35 A36 G42 R43 G57 A58 N59 W60 E62 V237 I276 Y298 W393 Y399 T402 F403 G429 E430 G438 Y439 V440 A443
Binding residue
(residue number reindexed from 1)		V9 G10 G12 S14 E34 A35 G41 R42 G56 A57 N58 W59 E61 V236 I275 Y297 W392 Y398 T401 F402 G428 E429 G437 Y438 V439 A442
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E62 D195 M300
Catalytic site (residue number reindexed from 1) E61 D194 M299
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3l1r, PDBe:3l1r, PDBj:3l1r
PDBsum3l1r
PubMed
UniProtO64411|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)

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