Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA2395
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pvdO PA2395
Status: annotated
Amino acids: 284
Structure source: Experimental + AlphaFold

GO

GO:0120147 Catalysis of the reaction: A [sulfatase]-L-cysteine + O2 + 2 a thiol = a [sulfatase]-3-oxo-L-alanine + hydrogen sulfide + a disulfide + H2O. GO:0046872 Binding to a metal ion. GO:0002049 The chemical reactions and pathways resulting in the formation of the siderochrome pyoverdine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.297
Human E-value: 1.62e-19
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.661

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MHALSPLALAALIVATAPAFADEAKKPGTVFKDCKDCPEMVVLPAGSFTMGTPDDEVGRQPDEGPLHDVTFAKPFAISRYQVTAGELDAYLKATGVKLADGDTRPGRECIAGKPRYQQGPRQPAVCVDYNDVKNYAAWLSKKTGKRYRMLSEAEREYGARAGSAGPFPFPFDEGKEYSIAKHANTYGASDGYNFTSPVGSFPPNAFGVYDMHGNVYEWVADCWHDHYNGAPSDGSAWMEEKCELVQIRGNDWGEPPIFSRSGNRNNAAPSDRGDWIGFRVAREL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

3

GO:0120147 Catalysis of the reaction: A [sulfatase]-L-cysteine + O2 + 2 a thiol = a [sulfatase]-3-oxo-L-alanine + hydrogen sulfide + a disulfide + H2O.
GO:0046872 Binding to a metal ion.
GO:0002049 The chemical reactions and pathways resulting in the formation of the siderochrome pyoverdine.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
1	21	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
15	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
34	283	PANTHER	PTHR23150	SULFATASE MODIFYING FACTOR 1, 2
37	282	Pfam	PF03781	Sulfatase-modifying factor enzyme 1
37	282	InterPro	IPR005532	Sulfatase-modifying factor enzyme
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	21	SignalP_EUK	SignalP-noTM	SignalP-noTM
29	283	FunFam	G3DSA:3.90.1580.10:FF:000012	Protein PvdO
28	283	Gene3D	G3DSA:3.90.1580.10	-
28	283	InterPro	IPR042095	Sulfatase-modifying factor enzyme superfamily
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
22	284	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
36	283	SUPERFAMILY	SSF56436	C-type lectin-like
36	283	InterPro	IPR016187	C-type lectin fold
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

3D Structure

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

Loading 3D structure...

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Structural evidence

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5HHA	X-ray	1.24 Å	A,B	92.6% 22-284	PDBe RCSB PDBj File	Viewing
AlphaFold PA2395	AlphaFold	—	—	full sequence	—	Loaded

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

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	2.46	0.067
2	1.67	0.028
3	1.44	0.019
4	1.37	0.016
5	0.95	0.005

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
3				0.661
9				0.226

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.

15 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
ACM	2AII	Q8NBK3	59.1 Da LogP -0.51 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)N`
DTT	6MUJ	Q9F3C7	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
OXY	6XTM	D1A7C3	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
SOA	6XTL	D1A7C3	123.2 Da LogP 0.76 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CO)N`

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
ZINC243037	0.619	212.3 Da LogP 2.64 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1ccccc1CCc1ccccc1N`
ZINC143032764	0.600	202.1 Da LogP 1.52 TPSA 46.2	✓ Ro5	✓ Clean	`Nc1cccc(CO)c1Br`
ZINC82505543	0.593	215.3 Da LogP 2.55 TPSA 55.5	✓ Ro5	✓ Clean	`Nc1ccccc1Oc1ccccc1CO`
ZINC3845163	0.565	240.3 Da LogP 3.42 TPSA 52.0	✓ Ro5	✓ Clean	`Nc1ccccc1CCCCc1ccccc1N`
ZINC56708	0.545	214.3 Da LogP 2.34 TPSA 40.5	✓ Ro5	✓ Clean	`OCc1ccccc1-c1ccccc1CO`
ZINC169422275	0.542	332.5 Da LogP 3.64 TPSA 81.3	✓ Ro5	✓ Clean	`Nc1ccccc1CN(Cc1ccccc1N)Cc1ccccc1N`
ZINC38342126	0.542	228.3 Da LogP 2.57 TPSA 61.3	✓ Ro5	✓ Clean	`Nc1ccccc1COCc1ccccc1N`
ZINC238691824	0.538	249.1 Da LogP 1.37 TPSA 46.2	✓ Ro5	✓ Clean	`Nc1cc(I)ccc1CO`
ZINC14000457	0.536	210.3 Da LogP 0.06 TPSA 69.7	✓ Ro5	✓ Clean	`Nc1ccccc1CN(CCO)CCO`
ZINC169664753	0.500	274.3 Da LogP 2.13 TPSA 58.9	✓ Ro5	✓ Clean	`OCc1ccccc1OCCOc1ccccc1CO`
ZINC391102	0.500	234.0 Da LogP 1.78 TPSA 20.2	✓ Ro5	✓ Clean	`OCc1ccccc1I`

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.

PA2395