Structure of PDB 1b5q Chain A Binding Site BS01
Receptor Information
>1b5q Chain A (length=459) Species:
4577
(Zea mays) [
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PRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAGINV
ELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDGGVY
DEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQPNGP
ATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVADQRG
YEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKTEDN
SVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTKIFLK
FPRKFWPEGKGREFFLYASSRRGYYGVWQEFEKQYPDANVLLVTVTDEES
RRIEQQSDEQTKAEIMQVLRKMFPGKDVPDATDILVPRWWSDRFYKGTFS
NWPVGVNRYEYDQLRAPVGRVYFTGEHTSEHYNGYVHGAYLSGIDSAEIL
INCAQKKMC
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
1b5q Chain A Residue 579 [
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Receptor-Ligand Complex Structure
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PDB
1b5q
A 30-angstrom-long U-shaped catalytic tunnel in the crystal structure of polyamine oxidase.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
V10 G11 G13 S15 E35 A36 G42 R43 G57 A58 N59 W60 V237 Y298 F398 Y399 T402 F403 G429 E430 Y439 V440 A443
Binding residue
(residue number reindexed from 1)
V6 G7 G9 S11 E31 A32 G38 R39 G53 A54 N55 W56 V233 Y294 F394 Y395 T398 F399 G425 E426 Y435 V436 A439
Annotation score
1
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
PDBsum
1b5q
PubMed
10368296
UniProt
O64411
|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)
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