Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA5299
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5299
Status: annotated
Amino acids: 619
Structure source: AlphaFold

GO

GO:0008775 Catalysis of the reaction: acyl-CoA + acetate = a fatty acid anion + acetyl-CoA. GO:0006083 The chemical reactions and pathways involving acetate, the anion of acetic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
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 0.778

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2

GO:0008775 Catalysis of the reaction: acyl-CoA + acetate = a fatty acid anion + acetyl-CoA.
GO:0006083 The chemical reactions and pathways involving acetate, the anion of acetic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
5	501	PANTHER	PTHR21432	ACETYL-COA HYDROLASE-RELATED
5	501	InterPro	IPR046433	Acetyl-CoA hydrolase/transferase
341	500	Pfam	PF13336	Acetyl-CoA hydrolase/transferase C-terminal domain
341	500	InterPro	IPR026888	Acetyl-CoA hydrolase/transferase C-terminal domain
202	527	SUPERFAMILY	SSF100950	NagB/RpiA/CoA transferase-like
202	527	InterPro	IPR037171	NagB/RpiA transferase-like
1	195	Gene3D	G3DSA:3.40.1080.10	-
373	511	Gene3D	G3DSA:3.40.1080.20	-
373	511	InterPro	IPR038460	Acetyl-CoA hydrolase/transferase, C-terminal domain superfamily
204	263	Gene3D	G3DSA:3.30.750.70	-

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...

Legend High Medium Low

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 PA5299	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
10				0.745
1				0.646
4				0.626
11				0.451

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.

19 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
SPD	3GK7	Q9RM86	145.2 Da LogP -0.34 TPSA 64.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CN`

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
ZINC27564039	0.933	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.929	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC1532734	0.929	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC1598087	0.867	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC100056474	0.650	270.5 Da LogP 4.63 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCCN`
ZINC107767463	0.650	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCNCCCCCCN`
ZINC59496006	0.650	242.5 Da LogP 3.85 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNCCCN`
ZINC22465713	0.563	232.4 Da LogP -2.74 TPSA 100.2	1 viol.	✓ Clean	`NCCNCCNCCNCCNCCN`
ZINC31361891	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C/CNCCCN`
ZINC4978005	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C\CNCCCN`
ZINC169723055	0.542	228.3 Da LogP 1.00 TPSA 98.8	✓ Ro5	Alert	`[N-]=[N+]=NCCCNCCCCNCCCN`
ZINC100638283	0.524	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCN`
ZINC100967545	0.524	256.5 Da LogP 4.24 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCN`
ZINC1857785994	0.520	271.5 Da LogP -0.33 TPSA 70.5	✓ Ro5	✓ Clean	`NCCCCNCCN1CCN(CCCCN)CC1`
ZINC3870097	0.520	244.4 Da LogP -0.18 TPSA 79.2	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCNCCCN`
ZINC1857786606	0.500	327.6 Da LogP 1.23 TPSA 70.5	✓ Ro5	✓ Clean	`NCCCCCCNCCN1CCN(CCCCCCN)CC1`
ZINC2265381413	0.500	439.8 Da LogP 4.35 TPSA 70.5	✓ Ro5	✓ Clean	`NCCCCCCCCCCNCCN1CCN(CCCCCCCCCCN)CC1`
ZINC60047046	0.500	271.5 Da LogP 3.05 TPSA 50.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNCCNCCN`

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.

PA5299