Structure of PDB 1b5q Chain C Binding Site BS02
Receptor Information
>1b5q Chain C (length=462) Species:
4577
(Zea mays) [
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PRVIVVGAGMSGISAAKRLSEAGITDLLILEATDHIGGRMHKTNFAGINV
ELGANWVEGVNGGKMNPIWPIVNSTLKLRNFRSDFDYLAQNVYKEDGGVY
DEDYVQKRIELADSVEEMGEKLSATLHASGRDDMSILAMQRLNEHQPNGP
ATPVDMVVDYYKFDYEFAEPPRVTSLQNTVPLATFSDFGDDVYFVADQRG
YEAVVYYLAGQYLKTDDKSGKIVDPRLQLNKVVREIKYSPGGVTVKTEDN
SVYSADYVMVSASLGVLQSDLIQFKPKLPTWKVRAIYQFDMAVYTKIFLK
FPRKFWPEGKGREFFLYASSRRGYYGVWQEFEKQYPDANVLLVTVTDEES
RRIEQQSDEQTKAEIMQVLRKMFPGKDVPDATDILVPRWWSDRFYKGTFS
NWPVGVNRYEYDQLRAPVGRVYFTGEHTSEHYNGYVHGAYLSGIDSAEIL
INCAQKKMCKYH
Ligand information
Ligand ID
MD2
InChI
InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
InChIKey
IKSQCMLJDHRWOA-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
C(=C\CNCCCCNC/C=C=C)=C
OpenEye OEToolkits 1.5.0
C=C=CCNCCCCNCC=C=C
CACTVS 3.341
[CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]
Formula
C12 H20 N2
Name
N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE;
MDL72527
ChEMBL
CHEMBL417844
DrugBank
DB04188
ZINC
ZINC000003874176
PDB chain
1b5q Chain C Residue 590 [
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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)
W60 E62 Y169 E170 F171 Y298 F403 S404 N405 G438 Y439
Binding residue
(residue number reindexed from 1)
W56 E58 Y165 E166 F167 Y294 F399 S400 N401 G434 Y435
Annotation score
1
Binding affinity
MOAD
: Ki=550nM
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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