Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3949
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3949
Status: annotated
Amino acids: 391
Structure source: AlphaFold

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.828

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	386	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
1	386	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
11	387	NCBIfam	TIGR03862	TIGR03862 family flavoprotein
11	387	InterPro	IPR022460	Conserved hyptotheical flavoprotein, PP4765
388	391	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
367	387	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	380	NCBIfam	TIGR00275	aminoacetone oxidase family FAD-binding enzyme
1	380	InterPro	IPR004792	3-Dehydro-bile acid delta(4,6)-reductase-like
176	329	Gene3D	G3DSA:2.40.30.10	Translation factors
1	381	Pfam	PF03486	HI0933-like protein
1	366	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
257	312	Gene3D	G3DSA:1.10.8.260	-
257	312	InterPro	IPR023166	HI0933-like insert domain superfamily
1	377	Gene3D	G3DSA:3.50.50.60	-
1	377	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
188	328	SUPERFAMILY	SSF160996	HI0933 insert domain-like
3	384	PANTHER	PTHR42887	OS12G0638800 PROTEIN
3	384	InterPro	IPR004792	3-Dehydro-bile acid delta(4,6)-reductase-like

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...

Legend High Medium Low

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 PA3949	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				0.828

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.

19 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
FDA	3V76	Q92RY0	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…`
MEU	4CNK	B1PUC6	89.1 Da LogP -0.88 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CN`

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
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(=…`
ZINC1708444	0.520	203.2 Da LogP -2.65 TPSA 110.5	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)CNC(=O)CN`
ZINC2510855	0.500	229.4 Da LogP 3.02 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCCCN`
ZINC32157513	0.500	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H](C)[C@H](C)CC(=O)OC`
ZINC39149192	0.500	201.3 Da LogP 2.24 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCN`
ZINC39274091	0.500	215.3 Da LogP 2.63 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCCN`
ZINC95951516	0.500	204.2 Da LogP -2.22 TPSA 107.7	✓ Ro5	✓ Clean	`COC(=O)C(NC(=O)CN)C(=O)OC`

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.

PA3949