Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3916
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3916 moaE
Status: annotated
Amino acids: 150
Structure source: AlphaFold

EC

2.8.1.12

GO

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0030366 Catalysis of the conversion of precursor Z to molybdopterin, the final step in molybdopterin biosynthesis. GO:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.259
Human E-value: 6.47e-21
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.792

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1

2.8.1.12

Gene Ontology (GO)

3

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0030366 Catalysis of the conversion of precursor Z to molybdopterin, the final step in molybdopterin biosynthesis.
GO:0006777 The chemical reactions and pathways resulting in the formation of the Mo-molybdopterin cofactor, essential for the catalytic activity of some enzymes. The cofactor consists of a mononuclear molybdenum (Mo) ion coordinated by one or two molybdopterin ligands.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
8	119	Pfam	PF02391	MoaE protein
8	119	InterPro	IPR003448	Molybdopterin biosynthesis MoaE
1	148	FunFam	G3DSA:3.90.1170.40:FF:000001	Molybdopterin synthase catalytic subunit MoaE
3	148	SUPERFAMILY	SSF54690	Molybdopterin synthase subunit MoaE
3	148	InterPro	IPR036563	Molybdopterin biosynthesis MoaE subunit superfamily
10	135	CDD	cd00756	MoaE
10	135	InterPro	IPR003448	Molybdopterin biosynthesis MoaE
1	148	Gene3D	G3DSA:3.90.1170.40	Molybdopterin biosynthesis MoaE subunit
1	148	InterPro	IPR036563	Molybdopterin biosynthesis MoaE subunit superfamily
5	137	PANTHER	PTHR23404	MOLYBDOPTERIN SYNTHASE RELATED

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3916	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.792

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

4 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
8CS	2QIE	P65401	345.2 Da LogP -1.63 TPSA 177.9	✓ Ro5	✓ Clean	`C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC34962340	0.639	363.2 Da LogP -2.52 TPSA 201.3	2 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@@H]1[C@H](N2)O[C@@H]2CO[…`
ZINC59066352	0.639	363.2 Da LogP -2.52 TPSA 201.3	2 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H]1[C@H](N2)O[C@@H]2CO[P…`
ZINC59066358	0.639	363.2 Da LogP -2.52 TPSA 201.3	2 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N[C@H]1[C@H](N2)O[C@@H]2CO[P…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

PA3916