Structure of PDB 1h82 Chain C Binding Site BS02
Receptor Information
>1h82 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
GZZ
InChI
InChI=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)
InChIKey
RONFGUROBZGJKP-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
[H]/N=C(/N)\NCCCCCCCCNCCCCCCCCN/C(=N/[H])/N
CACTVS 3.341
NC(=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
Formula
C18 H41 N7
Name
N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCTYL}GUANIDINE;
GUAZATINE
ChEMBL
CHEMBL102276
DrugBank
ZINC
ZINC000004098976
PDB chain
1h82 Chain C Residue 590 [
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Receptor-Ligand Complex Structure
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PDB
1h82
Structural Bases for Inhibitor Binding and Catalysis in Polyamine Oxidase
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
W60 E62 Y169 E170 F171 T183 F189 Y298 F403 N405 Y439
Binding residue
(residue number reindexed from 1)
W56 E58 Y165 E166 F167 T179 F185 Y294 F399 N401 Y435
Annotation score
1
Binding affinity
MOAD
: 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
PDBsum
1h82
PubMed
11258887
UniProt
O64411
|PAO1_MAIZE Polyamine oxidase 1 (Gene Name=MPAO1)
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