Protein profile

PA0793

hypothetical protein

Genome: NC_002516.2

Gene: PA0793 Structure source: Experimental + AlphaFold UniProt Q9I5E5

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Amino acids 395

Annotations 3

Features 11

PDB binders 3

Druggability 0.686

Overview

Basic information about this protein and its source genome.

Accession: PA0793
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0793
Status: annotated
Amino acids: 395
Structure source: Experimental + AlphaFold

GO:0016863 Catalysis of an oxidation-reduction (redox) reaction in which the hydrogen donor and acceptor are the same molecule, one or more carbon-carbon double bonds in the molecule are rearranged, and no oxidized product appears. GO:0019629 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of propionate that occurs in the 2-methylcitrate cycle. GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

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 0.686

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MAHPPQIRIPATYLRGGTSKGVFFRLEDLPESCRVPGEARDRLFMRVIGSPDPYAAHIDGMGGATSSTSKCVILSKSSQPGHDVDYLYGQVSIDKPFVDWSGNCGNLSTGAGAFALHAGLVDPARIPEDGICEVRIWQANIGKTIIAHVPVSGGQVQETGDFELDGVTFPAAEIVLEFLDPSDDGEDGGAIFPTGNLVDDLEVPGVGTFKATMINAGIPTVFVNAEEIGYRGTELREEINGDPQQLARFERIRVAGALRMGLIKTPEEAATRQHTPKIAFVAPPRDYRTASGKLVAAGDIDLLVRALSMGKLHHAMMGTAAVAIGTAAAIPGTLVNLAAGGGERSAVRFGHPSGTLRVGAEASQANGEWTVTKAIMSRSARILMEGWVRVPGDAF

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016863 Catalysis of an oxidation-reduction (redox) reaction in which the hydrogen donor and acceptor are the same molecule, one or more carbon-carbon double bonds in the molecule are rearranged, and no oxidized product appears.
GO:0019629 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of propionate that occurs in the 2-methylcitrate cycle.
GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
5	390	PANTHER	PTHR43709	ACONITATE ISOMERASE-RELATED
5	390	InterPro	IPR007400	PrpF-like
5	395	NCBIfam	TIGR02334	2-methylaconitate cis-trans isomerase PrpF
5	395	InterPro	IPR012709	2-methyl-aconitate isomerase PrpF
182	374	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
6	391	Pfam	PF04303	PrpF protein
6	391	InterPro	IPR007400	PrpF-like
8	386	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
6	187	FunFam	G3DSA:3.10.310.10:FF:000018	2-methylaconitate cis-trans isomerase
3	181	SUPERFAMILY	SSF54506	Diaminopimelate epimerase-like
189	393	SUPERFAMILY	SSF54506	Diaminopimelate epimerase-like

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 2H9F	X-ray	1.95 Å	A	100.0% 1-395	PDBe RCSB PDBj File	Viewing
AlphaFold PA0793	AlphaFold	—	—	full sequence	—	Loaded

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				0.686

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	8.22	0.437
2	4.13	0.167
3	1.57	0.024

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				0.618

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.

27 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
MLI	5K87	Q8EJW4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NQM	6P3H	Q0KJL4	202.1 Da LogP -0.87 TPSA 129.0	✓ Ro5	✓ Clean	`C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O`
TRC	2PW0	Q8EJW4	176.1 Da LogP -0.36 TPSA 111.9	✓ Ro5	✓ Clean	`C(C(CC(=O)O)C(=O)O)C(=O)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).

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
ZINC13470226	0.591	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CP(=O)(O)O)C(=O)O`
ZINC13470227	0.591	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CP(=O)(O)O)C(=O)O`
ZINC2325813984	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1)…`
ZINC2325813985	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1)C…`
ZINC2325813986	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](Cc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1)…`
ZINC1577651	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577652	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577653	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O`
ZINC34528313	0.542	206.2 Da LogP 0.44 TPSA 91.7	✓ Ro5	✓ Clean	`CC(=O)SC[C@@H](CC(=O)O)C(=O)O`
ZINC34528314	0.542	206.2 Da LogP 0.44 TPSA 91.7	✓ Ro5	✓ Clean	`CC(=O)SC[C@H](CC(=O)O)C(=O)O`
ZINC4181831	0.524	232.2 Da LogP -0.01 TPSA 129.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(CC(=O)O)CC(=O)O`
ZINC103601590	0.520	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC103601597	0.520	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC1603111	0.520	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2027042	0.520	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC2566748	0.520	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC291740	0.520	208.2 Da LogP 1.40 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccccc1)C(=O)O`
ZINC291743	0.520	208.2 Da LogP 1.40 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](Cc1ccccc1)C(=O)O`
ZINC3199210	0.520	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC45068939	0.519	252.2 Da LogP 1.14 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CC(=O)c1ccc(O)cc1)C(=O)O`
ZINC45068942	0.519	252.2 Da LogP 1.14 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CC(=O)c1ccc(O)cc1)C(=O)O`
ZINC1690029	0.500	204.2 Da LogP 0.42 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC(CCC(=O)O)C(=O)O`
ZINC3134011	0.500	300.1 Da LogP 2.38 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O`
ZINC3134012	0.500	300.1 Da LogP 2.38 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=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.