Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA4331
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4331
Status: annotated
Amino acids: 308
Structure source: AlphaFold

GO

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: 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 0.649

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MPDIRVGERRLAVAAGSNLLDALLAGGIAVPHSCRAGSCHACLVHCLQGEVDDTLPEALDPVRREAGWRLACQCRVLGDLVLQPFDPERDGLPARVVACHWLGDVLRLRLEPERPLRYRAGQHLLLWSDDGVARPYSLASLPHEDPWLEFHIDCSAPGAFCDRARRLAPGALLRLGELRGGALRYEPDWQERPLLLMAAGTGLAPLWGILREALRAEHQAPIQLLHLARDHYLASELAELAGRHPQLRVNLVSAAQLPSALADLRLVPRRSMALLCGQPASVERFARHLYLAGVPRSQTLADLFLPHA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2

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.

31 records

Show feature table

Start	End	DB	Term	Name
118	128	PRINTS	PR00371	Flavoprotein pyridine nucleotide cytochrome reductase signature
118	128	InterPro	IPR001709	Flavoprotein pyridine nucleotide cytochrome reductase
134	141	PRINTS	PR00371	Flavoprotein pyridine nucleotide cytochrome reductase signature
134	141	InterPro	IPR001709	Flavoprotein pyridine nucleotide cytochrome reductase
195	214	PRINTS	PR00371	Flavoprotein pyridine nucleotide cytochrome reductase signature
195	214	InterPro	IPR001709	Flavoprotein pyridine nucleotide cytochrome reductase
100	179	SUPERFAMILY	SSF63380	Riboflavin synthase domain-like
100	179	InterPro	IPR017938	Riboflavin synthase-like beta-barrel
4	83	CDD	cd00207	fer2
4	83	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
3	88	Gene3D	G3DSA:3.10.20.30	-
3	88	InterPro	IPR012675	Beta-grasp domain superfamily
196	254	Pfam	PF00175	Oxidoreductase NAD-binding domain
196	254	InterPro	IPR001433	Oxidoreductase FAD/NAD(P)-binding
8	85	SUPERFAMILY	SSF54292	2Fe-2S ferredoxin-like
8	85	InterPro	IPR036010	2Fe-2S ferredoxin-like superfamily
2	88	ProSiteProfiles	PS51085	2Fe-2S ferredoxin-type iron-sulfur binding domain profile.
2	88	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
188	305	SUPERFAMILY	SSF52343	Ferredoxin reductase-like, C-terminal NADP-linked domain
188	305	InterPro	IPR039261	Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
195	214	PRINTS	PR00410	Phenol hydroxylase reductase family signature
134	141	PRINTS	PR00410	Phenol hydroxylase reductase family signature
288	296	PRINTS	PR00410	Phenol hydroxylase reductase family signature
9	76	Pfam	PF00111	2Fe-2S iron-sulfur cluster binding domain
9	76	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
89	186	ProSiteProfiles	PS51384	Ferredoxin reductase-type FAD binding domain profile.
89	186	InterPro	IPR017927	FAD-binding domain, ferredoxin reductase-type
92	182	Gene3D	G3DSA:2.40.30.10	Translation factors
188	308	Gene3D	G3DSA:3.40.50.80	-
188	308	InterPro	IPR039261	Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
8	82	PANTHER	PTHR47354	NADH OXIDOREDUCTASE HCR

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

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 PA4331	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
1				0.649
4				0.39

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.

20 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
BTB	4WQM	Q03304	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
FDA	1TVC	P22868	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
FES	5OGX	A0A076MZ01	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC12360002	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.

PA4331