Protein profile

PA1601

aldehyde dehydrogenase

Genome: NC_002516.2

Gene: PA1601 Structure source: AlphaFold UniProt Q9I3C0

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Amino acids 748

Annotations 1

Features 30

PDB binders 7

Druggability 0.783

Overview

Basic information about this protein and its source genome.

Accession: PA1601
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1601
Status: annotated
Amino acids: 748
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: No hit
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 0.783

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.

30 records

Show feature table

Start	End	DB	Term	Name
320	744	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
320	744	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
40	174	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
1	32	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	32	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	30	SignalP_EUK	SignalP-noTM	SignalP-noTM
25	32	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
204	290	SMART	SM01008	Ald_Xan_dh_C_2
204	290	InterPro	IPR000674	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead
43	169	Pfam	PF20256	Molybdopterin cofactor-binding domain
43	169	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
586	679	Pfam	PF20256	Molybdopterin cofactor-binding domain
586	679	InterPro	IPR046867	Aldehyde oxidase/xanthine dehydrogenase, second molybdopterin binding domain
1	32	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
342	433	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
1	13	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	32	ProSiteProfiles	PS51318	Twin arginine translocation (Tat) signal profile.
1	32	InterPro	IPR006311	Twin-arginine translocation pathway, signal sequence
14	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
556	746	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
33	748	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
321	550	Gene3D	G3DSA:3.30.365.10	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain
321	551	Pfam	PF02738	Molybdopterin cofactor-binding domain
321	551	InterPro	IPR008274	Aldehyde oxidase/xanthine dehydrogenase, first molybdopterin binding domain
6	235	SUPERFAMILY	SSF56003	Molybdenum cofactor-binding domain
6	235	InterPro	IPR037165	Aldehyde oxidase/xanthine dehydrogenase, molybdopterin binding domain superfamily
4	740	PANTHER	PTHR47495	ALDEHYDE DEHYDROGENASE
1	742	PIRSF	PIRSF036389	IOR_B
1	742	InterPro	IPR012368	Oxidoreductase molybdopterin-binding subunit, IorB-related
175	267	Gene3D	G3DSA:3.90.1170.50	Aldehyde oxidase/xanthine dehydrogenase, a/b hammerhead

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 PA1601	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				0.783
2				0.302

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.

57 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
2MO	1DGJ	Q9REC4	127.9 Da LogP -0.24 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo]=O`
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	1RM6	O33819	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
MCN	5G5G	P77489	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	5G5G	P77489	161.0 Da LogP 0.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=[Mo](=O)S`
NIO	3HRD	Q0QLF1	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)O`
SE	3HRD	Q0QLF1	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…`
ZINC411478	0.563	317.3 Da LogP 3.59 TPSA 71.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1NC(=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.