aeruginosin 98-B

naturalproductmech:mibig-8a6f861a62 MINTED SEEDED enzyme inhibitor

Grounding review: No 3-star ChEBI entry shares this structure, so the record keeps a content-hashed identifier.

What these status tags mean

Curation status describes a workflow state. SEEDED means the record entered through the source-seeding workflow; it does not imply that no later curation occurred. PROPOSED marks an addition awaiting review; REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record. These are workflow decisions, not independently verified human review. Agent-assisted contributions may appear in the record history.

Grounding describes the identifier mapping: EXACT uses an ontology identity asserted by the source; MINTED keeps a local identifier when no defensible ontology identity is available; REVIEW_NEEDED flags an exact structure whose ontology identity needs adjudication. The grounding note retains any unresolved alternatives. These tags do not establish the strength of producer or activity evidence.

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.

Mechanism & Biosynthesis Overview

Causal graph — bioactivity 2 nodes, 1 edge

Aeruginosin 98-B binds Bos taurus trypsin in the PDB 1AQ7 co-crystal structure.

Subject	Predicate	Object	Notes	Evidence
aeruginosin 98-B	binds	Bos taurus trypsin	PubChem BioAssay AID 977608 maps this record's exact Standard InChIKey to an active 0.9 uM IC50 row for PDB 1AQ7 chain A; RCSB represents aeruginosin 98-B as PRD_000556 on entity 2 chain B, and PDBe maps the trypsin chain A to Bos taurus UniProtKB:P00760.	DOI:10.1021/ja972991v DOI:10.2210/pdb1aq7/pdb reference DOI:10.1021/ja972991v evidence type PRIMARY_EXPERIMENT snippet Atomic Structure of the Trypsin-Aeruginosin 98-B Complex notes Sandler et al. solved PDB 1AQ7 as an aeruginosin-98-B-bound bovine trypsin crystal structure. reference DOI:10.2210/pdb1aq7/pdb evidence type DATABASE_ASSERTION snippet TRYPSIN WITH INHIBITOR AERUGINOSIN 98-B notes RCSB PDB identifies 1AQ7 as Bos taurus trypsin entity 1 bound to PRD_000556 aeruginosin 98-B entity 2, and PDBe maps chain A to UniProtKB:P00760.

Every edge carries its own citation; an uncited edge is refused by the corpus tests.

Bioactivities 2

Entries preserve source qualifiers, targets and evidence. Repeated assay names or values are not independent replications; inspect source detail for differences.

Assay	Result	Target enzyme	Source detail
Experimentally measured binding affinity data (IC50) for protein-ligand complexes derived from PDB	IC50 0.9 uM; ACTIVE	Not recorded	pubchem.aid:977608 assay Experimentally measured binding affinity data (IC50) for protein-ligand complexes derived from PDB evidence reference pubchem.aid:977608 evidence type DATABASE_ASSERTION notes PubChem BioAssay AID 977608, deposited by Shanghai Institute of Organic Chemistry; assay type Other. Target accession 1AQ7_A was left ungrounded because PubChem did not provide a UniProtKB accession. call ACTIVE measurement type IC50 value 0.9 units uM activity class ENZYME_INHIBITOR
Experimentally measured binding affinity data derived from PDB	ACTIVE	Not recorded	pubchem.aid:1811 assay Experimentally measured binding affinity data derived from PDB evidence reference pubchem.aid:1811 evidence type DATABASE_ASSERTION notes PubChem BioAssay AID 1811, deposited by Shanghai Institute of Organic Chemistry; assay type Other. Target accession 1AQ7_A was left ungrounded because PubChem did not provide a UniProtKB accession. call ACTIVE activity class ENZYME_INHIBITOR

Explore across X-Mech

AntibioticMech (aeruginosin 98-B) ↗ MediaIngredientMech (naturalproductmech:mibig-8a6f861a62) ↗ TaxonMech: Microcystis aeruginosa NIES-98 (NCBITaxon:267869) ↗ PathwayMech (mibig:BGC0000298) ↗

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.