Protein target profile

PA0132

beta alanine--pyruvate transaminase

Genome: NC_002516.2

Gene: PA0132 bauA 3D evidence: Experimental + AlphaFold DB model UniProt Q9I700
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Length 448
Pocket druggability 0.729
Ligand records 41
EC / GO 1 / 7
Target summary

Promising target candidate with multiple supporting evidence streams.

5 signals

Strengths

Strong predicted binding pocket FPocket selected-pocket score 0.73. This is a computational pocket signal, not binding validation. Structure available Experimental + AlphaFold DB model Direct ligand evidence 1 direct ligand records.

Risks / watch

Human similarity Top human hit identity: 28.871%.

Missing evidence

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.
How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession
PA0132
Assembly
Pseudomonas aeruginosa PAO1, complete genome
Gene
PA0132 bauA
Status
annotated
Amino acids
448
3D evidence
Experimental + AlphaFold DB model
EC
2.6.1.18
GO
GO:0004015 Catalysis of the reaction: (8S)-8-amino-7-oxononanoate + S-adenosyl-L-methionine = S-adenosyl-4-methylsulfanyl-2-oxobutanoate + (7R,8S)-7,8-diammoniononanoate. GO:0016223 Catalysis of the reaction: L-alanine + 3-oxopropanoate = beta-alanine + pyruvate. GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6. GO:0019483 The chemical reactions and pathways resulting in the formation of beta-alanine (3-aminopropanoic acid), an achiral amino acid and an isomer of alanine. It occurs free (e.g. in brain) and in combination (e.g. in pantothenate) but it is not a constituent of proteins. GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid. GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
28.871
Human E-value
4.25e-29
Gut microbiome off-target
hit
Essential (DEG)
N
Localization
Cytoplasmic

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.729
Structure –
Pocket –

Sequence

Primary amino-acid sequence viewer.

MNQPLNVAPPVSSELNLRAHWMPFSANRNFQKDPRIIVAAEGSWLTDDKGRKVYDSLSGLWTCGAGHSRKEIQEAVARQLGTLDYSPGFQYGHPLSFQLAEKIAGLLPGELNHVFFTGSGSECADTSIKMARAYWRLKGQPQKTKLIGRARGYHGVNVAGTSLGGIGGNRKMFGQLMDVDHLPHTLQPGMAFTRGMAQTGGVELANELLKLIELHDASNIAAVIVEPMSGSAGVLVPPVGYLQRLREICDQHNILLIFDEVITAFGRLGTYSGAEYFGVTPDLMNVAKQVTNGAVPMGAVIASSEIYDTFMNQALPEHAVEFSHGYTYSAHPVACAAGLAALDILARDNLVQQSAELAPHFEKGLHGLQGAKNVIDIRNCGLAGAIQIAPRDGDPTVRPFEAGMKLWQQGFYVRFGGDTLQFGPTFNARPEELDRLFDAVGEALNGIA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

1

Gene Ontology (GO)

7
  • GO:0004015 Catalysis of the reaction: (8S)-8-amino-7-oxononanoate + S-adenosyl-L-methionine = S-adenosyl-4-methylsulfanyl-2-oxobutanoate + (7R,8S)-7,8-diammoniononanoate.
  • GO:0016223 Catalysis of the reaction: L-alanine + 3-oxopropanoate = beta-alanine + pyruvate.
  • GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
  • GO:0019483 The chemical reactions and pathways resulting in the formation of beta-alanine (3-aminopropanoic acid), an achiral amino acid and an isomer of alanine. It occurs free (e.g. in brain) and in combination (e.g. in pantothenate) but it is not a constituent of proteins.
  • GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.
  • GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
  • GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records
Show feature table
Start End DB Term Name
197 447 PIRSF PIRSF000521 Transaminase_4ab_Lys_Orn
197 447 InterPro IPR005814 Aminotransferase class-III
37 147 PIRSF PIRSF000521 Transaminase_4ab_Lys_Orn
37 147 InterPro IPR005814 Aminotransferase class-III
256 293 ProSitePatterns PS00600 Aminotransferases class-III pyridoxal-phosphate attachment site.
256 293 InterPro IPR005814 Aminotransferase class-III
21 439 Gene3D G3DSA:3.90.1150.10 Aspartate Aminotransferase, domain 1
21 439 InterPro IPR015422 Pyridoxal phosphate-dependent transferase, small domain
69 348 FunFam G3DSA:3.40.640.10:FF:000014 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, probable
69 348 Gene3D G3DSA:3.40.640.10 -
69 348 InterPro IPR015421 Pyridoxal phosphate-dependent transferase, major domain
28 445 SUPERFAMILY SSF53383 PLP-dependent transferases
28 445 InterPro IPR015424 Pyridoxal phosphate-dependent transferase
17 445 PANTHER PTHR42684 ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE
13 444 CDD cd00610 OAT_like
13 444 InterPro IPR005814 Aminotransferase class-III
34 443 Pfam PF00202 Aminotransferase class-III
34 443 InterPro IPR005814 Aminotransferase class-III

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

3D visualization script Full viewer

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Structural evidence

3 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry Method Resolution Chain Coverage Links Status
PDB 4B9B
X-ray 1.64 Å A,B,C,D,E,F,G,H
100.0% 1-448
PDBe RCSB PDBj File
Viewing
PDB 4B98
X-ray 1.65 Å A,B,C,D
100.0% 1-448
PDBe RCSB PDBj File
Loaded
PDB 4BQ0
X-ray 1.77 Å A,B,C,D
100.0% 1-448
PDBe RCSB PDBj File
Loaded
AlphaFold DB PA0132
AlphaFold DB — — 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 0.398
2 0.223

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 Sticks Spheres Surfaces Score Probability Labels Zoom Positions
1 18.9 0.832
2 16.98 0.793
3 13.95 0.705
4 5.58 0.267
5 5.41 0.257

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.

41 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 1 40 via homologs
Structural ligands 5 1 loaded crystals
Bioactive compounds 0 36 ZINC proposed compounds
Drug-like & clean 41 0 PAINS alerts
Best available ligand signal
PXG PDB co-crystal 368.3 Da · LogP 2.02 · TPSA 149.2 Open detail RCSB PDB
Detail RCSB PDB PXG PDB co-crystal
Detail RCSB PDB KAP PDB via homolog
Detail RCSB PDB LLP PDB via homolog
Detail RCSB PDB PMP PDB via homolog

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.

Show only:
Ligand Source crystal MW · LogP · TPSA Lipinski PAINS SMILES
PXG RCSB PDB
4B98 1.65 Å Open crystal
368.3 Da LogP 2.02 TPSA 149.2 ✓ Ro5 ✓ Clean Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=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.