Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA4841
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4841
Status: annotated
Amino acids: 178
Structure source: AlphaFold

EC

3.6.-.-

GO

GO:0016817 Catalysis of the hydrolysis of any acid anhydride. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.835
Human E-value: 1.47e-06
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 0.604

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

1

3.6.-.-

Gene Ontology (GO)

2

GO:0016817 Catalysis of the hydrolysis of any acid anhydride.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
17	153	PANTHER	PTHR10885	ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE
10	178	PIRSF	PIRSF017340	Nudix_hydro
10	178	InterPro	IPR024195	NUDIX hydrolase, YfcD, predicted
19	177	SUPERFAMILY	SSF55811	Nudix
19	177	InterPro	IPR015797	NUDIX hydrolase-like domain superfamily
47	156	Pfam	PF00293	NUDIX domain
47	156	InterPro	IPR000086	NUDIX hydrolase domain
47	172	CDD	cd04697	Nudix_Hydrolase_38
11	178	Gene3D	G3DSA:3.90.79.10	Nucleoside Triphosphate Pyrophosphohydrolase
44	172	ProSiteProfiles	PS51462	Nudix hydrolase domain profile.
44	172	InterPro	IPR000086	NUDIX hydrolase domain

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

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 PA4841	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				0.604

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.

17 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
BHI	1PPV	Q46822	343.0 Da LogP 0.75 TPSA 133.5	✓ Ro5	✓ Clean	`C[C@@](CCO[P@](=O)(O)OP(=O)(O)O)(CBr)O`
DED	1NFS	Q46822	249.1 Da LogP -0.23 TPSA 116.5	✓ Ro5	✓ Clean	`CN(C)CCO[P@@](=O)(O)OP(=O)(O)O`
DMA	2ICK	Q13907-2	246.1 Da LogP 1.18 TPSA 113.3	✓ Ro5	✓ Clean	`CC(=CCO[P@@](=O)(O)OP(=O)(O)O)C`
DPO	1PVF	Q46822	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
EA2	2I6K	Q13907	221.0 Da LogP -0.83 TPSA 139.3	✓ Ro5	✓ Clean	`C(CO[P@@](=O)(O)OP(=O)(O)O)N`
EIP	1NFZ	Q46822	264.1 Da LogP 0.23 TPSA 133.5	✓ Ro5	✓ Clean	`C[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)CO`
POP	2PNY	Q9BXS1	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
SBH	1X83	Q46822	343.0 Da LogP 0.75 TPSA 133.5	✓ Ro5	✓ Clean	`C[C@](CCO[P@@](=O)(O)OP(=O)(O)O)(CBr)O`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4795079	Q46822	6.92	231.1 Da LogP -1.38 TPSA 159.2	✓ Ro5	✓ Clean	`NC(N)=NCP(=O)(O)CP(=O)(O)O`
CHEMBL5280439	Q46822	6.89	245.1 Da LogP -1.12 TPSA 156.7	1 viol.	✓ Clean	`N=C(N)NCCP(=O)(O)CP(=O)(O)O`

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
ZINC8215740	1.000	246.1 Da LogP 1.18 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O`
ZINC71769106	0.923	326.1 Da LogP 1.30 TPSA 159.8	✓ Ro5	✓ Clean	`CC(C)=CCO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O`
ZINC8215849	0.719	314.2 Da LogP 2.91 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O`
ZINC8215654	0.586	246.1 Da LogP 1.18 TPSA 113.3	✓ Ro5	✓ Clean	`C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O`
ZINC2579357	0.552	248.1 Da LogP 1.26 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)CCO[P@](=O)(O)OP(=O)(O)O`
ZINC1532829	0.500	234.2 Da LogP 2.79 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/COP(=O)(O)O`
ZINC20101092	0.500	254.0 Da LogP -0.47 TPSA 152.4	✓ Ro5	✓ Clean	`O=P(O)(O)CP(=O)(O)CP(=O)(O)O`

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.

PA4841