Protein profile

PA2378

aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA2378 Structure source: AlphaFold UniProt Q9I1A1

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Amino acids 771

Annotations 1

Features 24

PDB binders 6

Druggability 0.743

Overview

Basic information about this protein and its source genome.

Accession: PA2378
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2378
Status: annotated
Amino acids: 771
Structure source: AlphaFold

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 (%): 23.305
Human E-value: 7.36e-07
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

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 0.743

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

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.

24 records

Show feature table

Start	End	DB	Term	Name
12	766	PANTHER	PTHR47495	ALDEHYDE DEHYDROGENASE
12	256	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
12	256	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
340	563	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
620	765	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
364	456	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
4	769	PIRSF	PIRSF036389	IOR_B
4	769	InterPro	IPR012368	Oxidoreductase molybdopterin-binding subunit, IorB-related
194	306	Gene3D	G3DSA:3.90.1170.50	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
14	36	NCBIfam	TIGR01409	twin-arginine translocation signal domain
14	36	InterPro	IPR019546	Twin-arginine translocation pathway, signal sequence, bacterial/archaeal
223	312	SMART	SM01008	Ald_Xan_dh_C_2
223	312	InterPro	IPR000674	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
334	762	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
334	762	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
61	188	Pfam	PF20256	Molybdopterin cofactor-binding domain
61	188	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
628	709	Pfam	PF20256	Molybdopterin cofactor-binding domain
628	709	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
332	562	Pfam	PF02738	Molybdopterin cofactor-binding domain
332	562	InterPro	IPR008274	Aldehyde oxidase/xanthine dehydrogenase, first molybdopterin binding domain
1	42	ProSiteProfiles	PS51318	Twin arginine translocation (Tat) signal profile.
1	42	InterPro	IPR006311	Twin-arginine translocation pathway, signal sequence
60	193	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin 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 PA2378	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				0.743
2				0.397

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.

56 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
CSD	5G5H	P77489	153.2 Da LogP -1.38 TPSA 100.6	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)N)[S@@](=O)O`
FES	1FFU	P19913	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
MCN	3HRD	Q0QLF2	696.5 Da LogP -1.29 TPSA 319.9	3 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
MOS	3HRD	Q0QLF2	161.0 Da LogP 0.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo](=O)S`
NIO	3HRD	Q0QLF2	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
SE	3HRD	Q0QLF2	81.0 Da LogP -0.92 TPSA 0.0	✓ Ro5	✓ Clean	`[SeH2]`

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
ZINC1592410	0.739	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC72232709	0.682	224.2 Da LogP -2.44 TPSA 143.7	✓ Ro5	✓ Clean	`N[C@@H](CS(=O)C[C@H](N)C(=O)O)C(=O)O`
ZINC100077468	0.643	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1ccccc1`
ZINC8419477	0.633	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2cccnc2)c1`
ZINC100083979	0.630	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1cccnc1`
ZINC517333	0.625	242.2 Da LogP 2.03 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC3150114	0.621	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC1675504	0.613	289.3 Da LogP 3.20 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)C(O)(c1ccccc1)c1ccccc1`
ZINC20442012	0.613	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cccnc2)nc1`
ZINC227663	0.613	295.3 Da LogP 1.68 TPSA 53.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC19091377	0.600	201.2 Da LogP 1.24 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(O)c1cnc(-c2cccnc2)nc1`
ZINC1666238	0.594	226.2 Da LogP -1.47 TPSA 102.7	✓ Ro5	✓ Clean	`O=C(NC(CO)(CO)CO)c1cccnc1`
ZINC47214419	0.594	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cccnc2)c1`
ZINC68983603	0.594	215.2 Da LogP 2.57 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Oc2cccnc2)c1`
ZINC7739376	0.588	253.3 Da LogP 2.68 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/C(=O)c2cccnc2)cc1`
ZINC873432	0.588	242.2 Da LogP 2.03 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(NC(=O)c2cccnc2)c1`
ZINC101814612	0.581	225.2 Da LogP 2.86 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccccc1`
ZINC3153101	0.581	274.3 Da LogP 4.06 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N(c1ccccc1)c1ccccc1`
ZINC34403957	0.581	259.3 Da LogP 3.98 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)cc1)c1cccnc1`
ZINC36904276	0.581	215.2 Da LogP 2.57 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccnc2)cc1`
ZINC12502055	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC12502057	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC12502058	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431057	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC13431059	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC25726736	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC3861746	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)…`
ZINC53683723	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC82142138	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC82142140	0.579	483.2 Da LogP -2.21 TPSA 270.4	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC100198376	0.576	217.1 Da LogP 2.27 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(/O)C(F)(F)F)c1cccnc1`
ZINC100925214	0.576	217.1 Da LogP 2.27 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)C(F)(F)F)c1cccnc1`
ZINC40909373	0.576	208.2 Da LogP 0.67 TPSA 79.3	✓ Ro5	✓ Clean	`CC(C)(NC(=O)c1cccnc1)C(=O)O`
ZINC82714536	0.576	214.2 Da LogP 2.52 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Nc2cccnc2)c1`
ZINC104864216	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C…`
ZINC12504412	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC12504413	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC12504414	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC13431045	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC13431047	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC13548733	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC33913782	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC8215624	0.573	403.2 Da LogP -2.33 TPSA 223.9	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[…`
ZINC1511141	0.571	256.3 Da LogP 1.71 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CNC(=O)c2cccnc2)cc1`
ZINC1582115	0.567	270.3 Da LogP 0.64 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccnc1)c1cccnc1`
ZINC1698713	0.567	272.3 Da LogP 1.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCOC(=O)c1cccnc1)c1cccnc1`
ZINC241589	0.567	200.2 Da LogP 1.70 TPSA 52.1	✓ Ro5	✓ Clean	`O=C(Oc1cccnc1)c1cccnc1`
ZINC3077252	0.567	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1cccnc1`
ZINC8216134	0.564	446.2 Da LogP -2.35 TPSA 238.9	2 viol.	✓ Clean	`NCCO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2c…`
ZINC10003088	0.563	269.3 Da LogP 1.24 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccnc1)c1ccccc1`

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.