enterobactin

naturalproductmech:mibig-864f62763e 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REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record.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	SERBHKJMVBATSJ-UHFFFAOYSA-N
SMILES	C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O
Stereochemistry	undefined stereocentres — the InChIKey does not distinguish this compound from its stereoisomers
Cross-references	npatlas:NPA018623, pubchem:34231

Filing pathway

Unclassified — 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 2

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
Pseudomonas sp. J465 NCBITaxon:674034	SOURCE_ASSERTION	mibig:BGC0000343	PMID:19710707
Escherichia coli str. K-12 substr. MG1655 NCBITaxon:511145	SOURCE_ASSERTION	mibig:BGC0002476	PMID:12655062

Occurrences 0

None cited.

Biosynthetic gene clusters 2

Accession	Host	Locus evidence	Genome
mibig:BGC0000343	Pseudomonas sp. J465 NCBITaxon:674034	CLUSTER_UNSTATED	genbank:GQ370384.1
mibig:BGC0002476	Escherichia coli str. K-12 substr. MG1655 NCBITaxon:511145	CLUSTER_DEMONSTRATED	genbank:U00096.3

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

Bioactivities 1

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 (Kd) for protein-ligand complexes derived from PDB	KD 0.04 uM; ACTIVE	Not recorded	pubchem.aid:977611 assay Experimentally measured binding affinity data (Kd) for protein-ligand complexes derived from PDB evidence reference pubchem.aid:977611 evidence type DATABASE_ASSERTION notes PubChem BioAssay AID 977611, deposited by Shanghai Institute of Organic Chemistry; assay type Other. Target accession 2XUZ_A was left ungrounded because PubChem did not provide a UniProtKB accession. call ACTIVE measurement type KD value 0.04 units uM activity class ENZYME_INHIBITOR

Explore across X-Mech

AntibioticMech (enterobactin) ↗ MediaIngredientMech (naturalproductmech:mibig-864f62763e) ↗ TaxonMech: Pseudomonas sp. J465 (NCBITaxon:674034) ↗ TaxonMech: Escherichia coli str. K-12 substr. MG1655 (NCBITaxon:511145) ↗ PathwayMech (mibig:BGC0000343) ↗ PathwayMech (mibig:BGC0002476) ↗

Open questions 1

shared-structure — This structure is reported by more than one MIBiG entry: BGC0000343, BGC0002476. Confirm they describe the same compound rather than an upstream cross-reference error.

Provenance

Source concept	Source	Version
BGC0000343	MIBIG	5
BGC0002476	MIBIG	2

This page is generated from data/natural_products/unclassified/enterobactin.yaml, which is generated from the committed inventories. Neither is edited by hand.