Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA4905
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: vanB PA4905
Status: annotated
Amino acids: 317
Structure source: AlphaFold

GO

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0046872 Binding to a metal ion. 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. GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.331

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

4

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0046872 Binding to a metal ion.
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.
GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
98	219	FunFam	G3DSA:3.40.50.80:FF:000066	Vanillate O-demethylase oxidoreductase
1	97	Gene3D	G3DSA:2.40.30.10	Translation factors
266	274	ProSitePatterns	PS00197	2Fe-2S ferredoxin-type iron-sulfur binding region signature.
266	274	InterPro	IPR006058	2Fe-2S ferredoxin, iron-sulphur binding site
1	101	ProSiteProfiles	PS51384	Ferredoxin reductase-type FAD binding domain profile.
1	101	InterPro	IPR017927	FAD-binding domain, ferredoxin reductase-type
233	310	CDD	cd00207	fer2
233	310	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
232	317	ProSiteProfiles	PS51085	2Fe-2S ferredoxin-type iron-sulfur binding domain profile.
232	317	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
8	220	CDD	cd06185	PDR_like
243	307	Pfam	PF00111	2Fe-2S iron-sulfur cluster binding domain
243	307	InterPro	IPR001041	2Fe-2S ferredoxin-type iron-sulfur binding domain
221	317	Gene3D	G3DSA:3.10.20.30	-
221	317	InterPro	IPR012675	Beta-grasp domain superfamily
2	96	SUPERFAMILY	SSF63380	Riboflavin synthase domain-like
2	96	InterPro	IPR017938	Riboflavin synthase-like beta-barrel
221	317	FunFam	G3DSA:3.10.20.30:FF:000034	Vanillate monooxygenase, oxidoreductase subunit
209	316	SUPERFAMILY	SSF54292	2Fe-2S ferredoxin-like
209	316	InterPro	IPR036010	2Fe-2S ferredoxin-like superfamily
98	219	Gene3D	G3DSA:3.40.50.80	-
98	219	InterPro	IPR039261	Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
133	142	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
86	100	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
187	195	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
72	86	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
26	36	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
36	48	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
108	127	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
48	62	PRINTS	PR00409	Phthalate dioxygenase reductase family signature
102	221	SUPERFAMILY	SSF52343	Ferredoxin reductase-like, C-terminal NADP-linked domain
102	221	InterPro	IPR039261	Ferredoxin-NADP reductase (FNR), nucleotide-binding domain
4	316	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 PA4905	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				0.331
2				0.277

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.

1 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
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).

No virtual-screening candidates for this protein.

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.

PA4905