aeruginosin 98-B
naturalproductmech:mibig-8a6f861a62 MINTED SEEDED enzyme inhibitor
Structure
| Standard InChIKey | WZVRXEOKWMIDDV-APHGSVRASA-N |
|---|---|
| SMILES | [H]C12CC(N(C(=O)[C@H](NC(=O)C(O)CC3=CC=C(O)C=C3)[C@H](C)CC)C1([H])CC(CC2)OS(O)(=O)=O)C(=O)NCCCCNC(N)=N |
| Stereochemistry | undefined stereocentres — the InChIKey does not distinguish this compound from its stereoisomers |
| Cross-references | pubchem:444346, npatlas:NPA09195 |
Filing pathway
Amino acids and peptides — computed by NPClassifier npclassifier.gnps2.org@2026-09-07, which is why it is pinned rather than recomputed. The gene cluster's asserted class is nrps, from MIBiG.
Producer organisms 1
A claim that this taxon makes the compound. The basis says what the evidence addressed — a knockout and a database assertion are not the same claim.
| Taxon | Basis | Cluster | Evidence |
|---|---|---|---|
| Microcystis aeruginosa NIES-98 NCBITaxon:267869 |
SOURCE_ASSERTION | mibig:BGC0000298 | PMID:20863139 |
Occurrences 1
Somebody found the compound in this organism and cited it. That is not a claim that the organism makes it, and nothing here promotes one to the other.
| Taxon | Source | Reference |
|---|---|---|
| Microcystis aeruginosa NCBITaxon:1126 |
CYANOMETDB | DOI:10.1016/0040-4039(95)00396-T |
Biosynthetic gene clusters 1
| Accession | Host | Locus evidence | Genome |
|---|---|---|---|
| mibig:BGC0000298 | Microcystis aeruginosa NIES-98 NCBITaxon:267869 |
CLUSTER_UNSTATED | genbank:FJ609416.1 |
A locus claim and a taxon claim are different questions. Heterologous expression settles the first and leaves the second where the isolation report left it.
Bioactivities 2
| Assay | Result | Reference |
|---|---|---|
| Experimentally measured binding affinity data (IC50) for protein-ligand complexes derived from PDB | IC50 0.9 uM | pubchem.aid:977608 |
| Experimentally measured binding affinity data derived from PDB | ACTIVE | pubchem.aid:1811 |
Provenance
| Source concept | Source | Version |
|---|---|---|
| BGC0000298 | MIBIG | 5 |
This page is generated from data/natural_products/amino_acids_and_peptides/aeruginosin-98-b.yaml, which is generated from the committed inventories. Neither is edited by hand.