Protein profile

PA1000

thioesterase PqsE

Genome: NC_002516.2

Gene: pqsE PA1000 Structure source: Experimental + AlphaFold UniProt P20581
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Amino acids 301
Annotations 4
Features 12
PDB binders 7
Druggability 0.783

Overview

Basic information about this protein and its source genome.

Accession
PA1000
Assembly
Pseudomonas aeruginosa PAO1, complete genome
Gene
pqsE PA1000
Status
annotated
Amino acids
301
Structure source
Experimental + AlphaFold
EC
3.1.2.32
GO
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0046872 Binding to a metal ion. GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.

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 0.783
Structure –
Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1

Gene Ontology (GO)

3
  • GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
  • GO:0046872 Binding to a metal ion.
  • GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records
Show feature table
Start End DB Term Name
14 269 SUPERFAMILY SSF56281 Metallo-hydrolase/oxidoreductase
14 269 InterPro IPR036866 Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
20 229 PANTHER PTHR42951 METALLO-BETA-LACTAMASE DOMAIN-CONTAINING
1 301 FunFam G3DSA:3.60.15.10:FF:000088 Quinolone signal response protein
102 122 Coils Coil Coil
21 231 CDD cd07725 TTHA1429-like_MBL-fold
1 301 Gene3D G3DSA:3.60.15.10 -
1 301 InterPro IPR036866 Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
18 221 Pfam PF00753 Metallo-beta-lactamase superfamily
18 221 InterPro IPR001279 Metallo-beta-lactamase
21 221 SMART SM00849 Lactamase_B_5a
21 221 InterPro IPR001279 Metallo-beta-lactamase

3D Structure

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

3D visualization script Full viewer

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Structural evidence

14 + 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 2VW8
X-ray 1.45 Å A
100.0% 1-301
PDBe RCSB PDBj File
Viewing
PDB 2Q0I
X-ray 1.57 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 7R3F
X-ray 1.65 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 5HIS
X-ray 1.77 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 3DH8
X-ray 1.80 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 5HIO
X-ray 1.90 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 5HIP
X-ray 1.99 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 7KGW
X-ray 1.99 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 7KGX
X-ray 2.00 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 2Q0J
X-ray 2.10 Å A,B
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 5HIQ
X-ray 2.10 Å A
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 7R3J
X-ray 3.06 Å A,B
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 8B4A
X-ray 3.06 Å A,B
100.0% 1-301
PDBe RCSB PDBj File
Loaded
PDB 7R3E
X-ray 3.46 Å A,B
100.0% 1-301
PDBe RCSB PDBj File
Loaded
AlphaFold PA1000
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 0.783

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 29.17 0.929
2 2.5 0.069
3 1.66 0.028
4 0.92 0.004
5 0.87 0.003

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.

57 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.

Show only:
Ligand Source crystal MW · LogP · TPSA Lipinski PAINS SMILES
60P
5HIS 1.77 Å Open crystal
142.2 Da LogP 1.75 TPSA 37.3 ✓ Ro5 ✓ Clean Cc1ccsc1C(=O)O
60Q
5HIQ 2.10 Å Open crystal
187.2 Da LogP 2.18 TPSA 42.2 ✓ Ro5 ✓ Clean c1ccc(c(c1)C(=O)O)n2cccc2
61M
5HIO 1.90 Å Open crystal
179.2 Da LogP 0.93 TPSA 80.4 ✓ Ro5 ✓ Clean c1ccc(c(c1)C(=O)CC(=O)O)N
61O
5HIP 1.99 Å Open crystal
199.2 Da LogP 2.45 TPSA 50.2 ✓ Ro5 ✓ Clean c1ccc(c(c1)c2cccnc2)C(=O)O
B4N
3DH8 1.80 Å Open crystal
340.2 Da LogP 3.06 TPSA 142.0 ✓ Ro5 ✓ Clean c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](…
BEZ
2Q0I 1.57 Å Open crystal
122.1 Da LogP 1.38 TPSA 37.3 ✓ Ro5 ✓ Clean c1ccc(cc1)C(=O)O
CAC
2VW8 1.45 Å Open crystal
137.0 Da LogP -0.52 TPSA 40.1 ✓ Ro5 ✓ Clean C[As](=O)(C)[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.