Protein profile

PA0440

oxidoreductase

Genome: NC_002516.2

Gene: PA0440 Structure source: AlphaFold UniProt Q9I677
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Amino acids 455
Annotations 4
Features 20
PDB binders 5
Druggability 0.38

Overview

Basic information about this protein and its source genome.

Accession
PA0440
Assembly
Pseudomonas aeruginosa PAO1, complete genome
Gene
PA0440
Status
annotated
Amino acids
455
Structure source
AlphaFold
EC
1.3.1.1
GO
GO:0004159 Catalysis of the reaction: a 5,6-dihydropyrimidine (5,6-dihydrouracil or 5,6-dihydrothymine) + NAD+ = a pyrimidine (uracil or thymine) + NADH + H+. GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
34.423
Human E-value
1.34e-60
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 0.38
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:0004159 Catalysis of the reaction: a 5,6-dihydropyrimidine (5,6-dihydrouracil or 5,6-dihydrothymine) + NAD+ = a pyrimidine (uracil or thymine) + NADH + H+.
  • GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
  • GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records
Show feature table
Start End DB Term Name
15 151 SUPERFAMILY SSF46548 alpha-helical ferredoxin
18 449 PANTHER PTHR43073 DIHYDROPYRIMIDINE DEHYDROGENASE [NADP(+)]
372 388 PRINTS PR00368 FAD-dependent pyridine nucleotide reductase signature
276 294 PRINTS PR00368 FAD-dependent pyridine nucleotide reductase signature
143 162 PRINTS PR00368 FAD-dependent pyridine nucleotide reductase signature
401 423 PRINTS PR00368 FAD-dependent pyridine nucleotide reductase signature
273 455 Gene3D G3DSA:3.50.50.60 -
273 455 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
140 258 Gene3D G3DSA:3.50.50.60 -
140 258 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
272 296 PRINTS PR00469 Pyridine nucleotide disulphide reductase class-II signature
142 164 PRINTS PR00469 Pyridine nucleotide disulphide reductase class-II signature
411 429 PRINTS PR00469 Pyridine nucleotide disulphide reductase class-II signature
9 139 Gene3D G3DSA:1.10.1060.10 -
9 139 InterPro IPR009051 Alpha-helical ferredoxin
20 126 Pfam PF14691 Dihydroprymidine dehydrogenase domain II, 4Fe-4S cluster
20 126 InterPro IPR028261 Dihydroprymidine dehydrogenase domain II
139 381 SUPERFAMILY SSF51971 Nucleotide-binding domain
141 437 Pfam PF07992 Pyridine nucleotide-disulphide oxidoreductase
141 437 InterPro IPR023753 FAD/NAD(P)-binding domain

3D Structure

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

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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 PA0440
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
3 0.38
6 0.334

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.

33 records

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.

Show only:
Ligand Source crystal UniProt (homolog) MW · LogP · TPSA Lipinski PAINS SMILES
AKG
2VDC
Q05756 146.1 Da LogP -0.50 TPSA 91.7 ✓ Ro5 ✓ Clean C(CC(=O)O)C(=O)C(=O)O
F3S
2VDC
Q05756 295.8 Da LogP 2.59 TPSA 0.0 ✓ Ro5 ✓ Clean S1[Fe]2S[Fe]3[S]2[Fe]1S3
FES
5VJ7
I6V148 175.8 Da LogP 1.29 TPSA 0.0 ✓ Ro5 ✓ Clean S1[Fe]S[Fe]1
MDE
1PS9
P42593 994.9 Da LogP 0.91 TPSA 382.6 3 viol. ✓ Clean CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(…
OMT
2VDC
Q05756 181.2 Da LogP -1.17 TPSA 97.5 ✓ Ro5 ✓ Clean CS(=O)(=O)CC[C@@H](C(=O)O)N

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.