Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA2691
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2691
Status: annotated
Amino acids: 401
Structure source: AlphaFold

GO

GO:0003954 Catalysis of the reaction: NADH + H+ + acceptor = NAD+ + reduced acceptor. 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:0006116 OBSOLETE. A metabolic process that results in the oxidation of reduced nicotinamide adenine dinucleotide, NADH, to the oxidized form, NAD+.

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 0.774

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

3

GO:0003954 Catalysis of the reaction: NADH + H+ + acceptor = NAD+ + reduced acceptor.
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:0006116 OBSOLETE. A metabolic process that results in the oxidation of reduced nicotinamide adenine dinucleotide, NADH, to the oxidized form, NAD+.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
1	374	Gene3D	G3DSA:3.50.50.100	-
4	313	Pfam	PF07992	Pyridine nucleotide-disulphide oxidoreductase
4	313	InterPro	IPR023753	FAD/NAD(P)-binding domain
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
2	331	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
2	331	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
5	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
155	173	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
271	293	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
5	24	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
102	120	PRINTS	PR00368	FAD-dependent pyridine nucleotide reductase signature
155	180	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
286	293	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
4	26	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
1	21	SignalP_EUK	SignalP-noTM	SignalP-noTM
21	401	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
2	351	PANTHER	PTHR43706	NADH DEHYDROGENASE
2	351	InterPro	IPR045024	Alternative NADH dehydrogenase
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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 PA2691	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				0.774

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.

23 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
HQO	6BDO	F5L3B8	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(c2ccccc2[n+]1[O-])O`
MLI	5NA1	Q2FZV7	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
S3H	3H8I	Q7ZAG8	98.2 Da LogP 1.41 TPSA 0.0	✓ Ro5	✓ Clean	`SSS`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL5186518	P95160	7.92	412.5 Da LogP 3.78 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(OC(F)(F)F)cc4)C[C…`
CHEMBL5201484	P95160	7.92	396.5 Da LogP 3.90 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)cc4)C[C@…`
CHEMBL5171834	P95160	7.55	362.9 Da LogP 3.54 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(Cl)cc4)C[C@H]2CCC…`
CHEMBL5202255	P95160	7.50	397.4 Da LogP 3.30 TPSA 45.7	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)nc4)C[C@…`
CHEMBL5206556	P95160	6.70	358.5 Da LogP 2.89 TPSA 42.0	✓ Ro5	✓ Clean	`COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H…`
CHEMBL5182198	P95160	6.47	328.5 Da LogP 2.88 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@H]1CO[C@]23CCN(Cc4ccccc4)C[C@H]2CCC(=O)…`

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
ZINC1529909	1.000	259.3 Da LogP 3.69 TPSA 47.2	✓ Ro5	Alert	`CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]`
ZINC1857731210	0.631	368.4 Da LogP 3.26 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(F)(F)F)cc4)[C…`
ZINC1857713799	0.549	396.4 Da LogP 2.83 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cc4ccc(C(F)(F)F)c…`
ZINC1857731857	0.539	383.4 Da LogP 2.30 TPSA 62.7	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(C(F)(F)F)nc…`
ZINC1857722404	0.537	362.9 Da LogP 2.47 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cc4ccc(Cl)cc4)[C@…`
ZINC1857724257	0.529	356.5 Da LogP 3.54 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(C)(C)C)cc4)[C…`
ZINC1857717617	0.526	384.4 Da LogP 3.14 TPSA 42.0	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4cccc(OC(F)(F)F)c4)[…`
ZINC1857726557	0.522	376.9 Da LogP 2.86 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCc4ccc(Cl)cc4)[C…`
ZINC1857734870	0.522	352.8 Da LogP 3.04 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(F)c(Cl)c4)[C@@H…`
ZINC1857713379	0.507	390.9 Da LogP 3.25 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(C(=O)CCCc4ccc(Cl)cc4)[…`
ZINC1857714302	0.500	300.4 Da LogP 2.24 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccccc4)[C@@H]2CC(=O…`
ZINC1857717335	0.500	369.3 Da LogP 3.55 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4cc(Cl)cc(Cl)c4)[C@@…`
ZINC1857741036	0.500	336.4 Da LogP 2.52 TPSA 32.8	✓ Ro5	✓ Clean	`CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(F)c(F)c4)[C@@H]…`
ZINC91657379	0.500	358.4 Da LogP 3.10 TPSA 45.6	✓ Ro5	✓ Clean	`C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)CC[C@@]1(O)C1CCO…`

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.

PA2691