Protein profile

PA2566

hypothetical protein

Genome: NC_002516.2

Gene: PA2566 Structure source: AlphaFold UniProt Q9I0R9

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Amino acids 395

Annotations 1

Features 11

PDB binders 6

Druggability 0.811

Overview

Basic information about this protein and its source genome.

Accession: PA2566
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2566
Status: annotated
Amino acids: 395
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 (%): 24.841
Human E-value: 3.65e-08
Gut microbiome off-target: hit
Essential (DEG): N
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 0.811

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.

11 records

Show feature table

Start	End	DB	Term	Name
115	270	Gene3D	G3DSA:3.50.50.60	-
115	270	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
3	138	Pfam	PF07992	Pyridine nucleotide-disulphide oxidoreductase
3	138	InterPro	IPR023753	FAD/NAD(P)-binding domain
1	394	PANTHER	PTHR43755	-
2	149	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
2	149	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
4	328	Gene3D	G3DSA:3.50.50.60	-
4	328	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
119	261	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
119	261	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily

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 PA2566	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
3				0.811
1				0.711

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.

79 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
AUK	3HYX	O67931	379.5 Da LogP 6.51 TPSA 42.2	1 viol.	✓ Clean	`CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC…`
DCQ	3HYW	O67931	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C`
H2S	3HYV	O67931	34.1 Da LogP 0.11 TPSA 0.0	✓ Ro5	✓ Clean	`S`
PS9	3HYV	O67931	256.5 Da LogP 5.19 TPSA 0.0	1 viol.	✓ Clean	`S1SSSSSSS1`
S3H	3H8I	Q7ZAG8	98.2 Da LogP 1.41 TPSA 0.0	✓ Ro5	✓ Clean	`SSS`
UQ1	6OIB	Q9Y6N5	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C`

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
CHEMBL5082385	Q9Y6N5	8.68	298.3 Da LogP 4.20 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2`
CHEMBL5075881	Q9Y6N5	8.26	331.4 Da LogP 4.39 TPSA 58.8	✓ Ro5	✓ Clean	`C=CCOc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5079537	Q9Y6N5	8.06	319.3 Da LogP 4.14 TPSA 58.8	✓ Ro5	✓ Clean	`COc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5080702	Q9Y6N5	8.03	330.4 Da LogP 4.73 TPSA 45.9	✓ Ro5	✓ Clean	`CCOc1nc2c(c(-c3ccc(F)cc3)c1C#N)Cc1ccccc1-2`
CHEMBL5078297	Q9Y6N5	7.85	305.3 Da LogP 3.83 TPSA 58.8	✓ Ro5	✓ Clean	`COc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5074290	Q9Y6N5	7.60	304.3 Da LogP 4.43 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5088404	Q9Y6N5	7.54	316.4 Da LogP 3.58 TPSA 84.8	✓ Ro5	✓ Clean	`COc1nc(-c2ncccc2C)cc(-c2ccc(N)cc2)c1C#N`
CHEMBL5078802	Q9Y6N5	7.52	358.4 Da LogP 4.23 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
CHEMBL5081359	Q9Y6N5	7.44	396.4 Da LogP 5.10 TPSA 71.7	1 viol.	✓ Clean	`Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCc2cccnc2)…`
CHEMBL5092002	Q9Y6N5	7.37	517.6 Da LogP 5.06 TPSA 91.6	2 viol.	✓ Clean	`Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(…`
CHEMBL5085735	Q9Y6N5	7.28	286.3 Da LogP 4.30 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
CHEMBL5078095	Q9Y6N5	7.12	334.4 Da LogP 4.44 TPSA 55.1	✓ Ro5	✓ Clean	`COc1ccccc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OC)n1`
CHEMBL5080718	Q9Y6N5	7.00	362.4 Da LogP 5.87 TPSA 45.9	1 viol.	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCc1ccccc1`
CHEMBL5078475	Q9Y6N5	6.97	334.4 Da LogP 4.44 TPSA 55.1	✓ Ro5	✓ Clean	`COc1cccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(OC)n2)c1`
CHEMBL5089512	Q9Y6N5	6.92	301.3 Da LogP 4.08 TPSA 58.8	✓ Ro5	✓ Clean	`CCOc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N`
CHEMBL5084456	Q9Y6N5	6.91	348.4 Da LogP 4.45 TPSA 55.1	✓ Ro5	✓ Clean	`COCCOc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5077205	Q9Y6N5	6.88	316.4 Da LogP 5.40 TPSA 36.7	1 viol.	✓ Clean	`CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
CHEMBL5084987	Q9Y6N5	6.82	284.3 Da LogP 4.07 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5077063	Q9Y6N5	6.67	305.3 Da LogP 3.83 TPSA 58.8	✓ Ro5	✓ Clean	`COc1nc(-c2cccnc2)cc(-c2ccc(F)cc2)c1C#N`
CHEMBL5088677	Q9Y6N5	6.60	320.8 Da LogP 4.95 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N`
CHEMBL5074864	Q9Y6N5	6.36	275.4 Da LogP 4.73 TPSA 22.1	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C`
CHEMBL5079117	Q9Y6N5	6.27	287.3 Da LogP 3.69 TPSA 58.8	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccncc2)c1C#N`
CHEMBL5084810	Q9Y6N5	6.07	267.3 Da LogP 3.32 TPSA 58.8	✓ Ro5	✓ Clean	`COc1nc(-c2ccccn2)cc(C(C)(C)C)c1C#N`

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
ZINC1033691	1.000	358.4 Da LogP 4.23 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC1559692	1.000	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O`
ZINC2575028	1.000	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O`
ZINC289576	1.000	304.3 Da LogP 4.43 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N`
ZINC42609	1.000	320.8 Da LogP 4.95 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N`
ZINC2180821	0.875	392.8 Da LogP 4.88 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c1C#N`
ZINC42610	0.861	286.3 Da LogP 4.30 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC383343	0.840	312.4 Da LogP 4.59 TPSA 45.9	✓ Ro5	✓ Clean	`CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2`
ZINC98178720	0.825	318.4 Da LogP 4.74 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(-c2ccc(C)cc2)cc(-c2ccc(F)cc2)c1C#N`
ZINC2048536983	0.813	316.4 Da LogP 3.58 TPSA 84.8	✓ Ro5	✓ Clean	`COc1nc(-c2ncccc2C)cc(-c2ccc(N)cc2)c1C#N`
ZINC481757	0.791	317.4 Da LogP 4.79 TPSA 49.6	✓ Ro5	✓ Clean	`CCSc1nc(-c2ccccc2)cc(-c2cccnc2)c1C#N`
ZINC2063369	0.769	327.4 Da LogP 4.90 TPSA 60.5	✓ Ro5	✓ Clean	`N#CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC659068	0.765	350.3 Da LogP 3.58 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N`
ZINC1532641	0.750	318.4 Da LogP 4.04 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O`
ZINC22130710	0.738	269.3 Da LogP 3.64 TPSA 62.7	✓ Ro5	✓ Clean	`CC(C)(C)c1cc(-c2ccc(F)cc2)c(C#N)c(N)n1`
ZINC1542890	0.727	338.4 Da LogP 3.46 TPSA 72.8	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O`
ZINC42603	0.727	300.4 Da LogP 4.69 TPSA 45.9	✓ Ro5	✓ Clean	`CCOc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC5249581	0.711	408.5 Da LogP 4.81 TPSA 70.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CCSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC20330132	0.708	290.3 Da LogP 3.40 TPSA 75.6	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccc(F)cc2)cc(-c2cccnc2)nc1N`
ZINC43573935	0.708	282.3 Da LogP 2.56 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)ccc1C#N`
ZINC39348566	0.707	244.7 Da LogP 3.28 TPSA 45.9	✓ Ro5	✓ Clean	`COc1nc(Cl)cc(-c2ccccc2)c1C#N`
ZINC319886	0.705	344.4 Da LogP 4.97 TPSA 53.8	✓ Ro5	✓ Clean	`CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC206004	0.698	346.4 Da LogP 4.46 TPSA 74.0	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O`
ZINC7996774	0.698	271.3 Da LogP 3.14 TPSA 58.8	✓ Ro5	✓ Clean	`CCOc1nc(SC)nc(-c2ccccc2)c1C#N`
ZINC1016649	0.691	326.4 Da LogP 4.78 TPSA 45.9	✓ Ro5	✓ Clean	`CCOc1nc2c(c(-c3ccccc3)c1C#N)CCc1ccccc1-2`
ZINC35327601	0.682	304.3 Da LogP 4.43 TPSA 45.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(-c3ccccc3)nc(F)c2C#N)cc1`
ZINC83204560	0.682	320.8 Da LogP 4.95 TPSA 45.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(Cl)n2)cc1`
ZINC19708593	0.674	289.3 Da LogP 4.01 TPSA 62.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N`
ZINC19781872	0.674	305.8 Da LogP 4.52 TPSA 62.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1N`
ZINC19832445	0.674	289.3 Da LogP 4.01 TPSA 62.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1N`
ZINC20389414	0.674	305.8 Da LogP 4.52 TPSA 62.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N`
ZINC3073463	0.674	306.4 Da LogP 4.72 TPSA 36.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1S`
ZINC406152	0.674	306.4 Da LogP 4.72 TPSA 36.7	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1S`
ZINC3077564	0.674	357.4 Da LogP 4.91 TPSA 69.7	✓ Ro5	Alert	`COc1ccc(-c2cc(-c3ccccc3)nc(SCC#N)c2C#N)cc1`
ZINC1835161	0.673	374.5 Da LogP 4.94 TPSA 63.0	✓ Ro5	✓ Clean	`CCOC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC12967947	0.672	356.4 Da LogP 4.79 TPSA 55.1	✓ Ro5	✓ Clean	`CCOc1nc2c(c(-c3ccc(OC)cc3)c1C#N)CCc1ccccc1-2`
ZINC1393453	0.667	315.4 Da LogP 4.47 TPSA 58.8	✓ Ro5	✓ Clean	`CC(C)Oc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N`
ZINC333677	0.667	345.4 Da LogP 3.86 TPSA 79.8	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(N)=O`
ZINC873366	0.667	360.4 Da LogP 4.85 TPSA 74.0	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)O`
ZINC401065	0.660	330.4 Da LogP 4.69 TPSA 55.1	✓ Ro5	✓ Clean	`CCOc1nc(-c2cccc(OC)c2)cc(-c2ccccc2)c1C#N`
ZINC82086925	0.660	373.5 Da LogP 4.47 TPSA 57.0	✓ Ro5	✓ Clean	`CN(C)C(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC849764	0.660	360.4 Da LogP 4.55 TPSA 63.0	✓ Ro5	✓ Clean	`COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N`
ZINC3227430	0.652	344.4 Da LogP 4.78 TPSA 49.2	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H]1CO1`
ZINC3227431	0.652	344.4 Da LogP 4.78 TPSA 49.2	✓ Ro5	✓ Clean	`N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H]1CO1`
ZINC68680664	0.648	364.3 Da LogP 3.89 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)c1C#N`
ZINC116913009	0.645	276.4 Da LogP 4.93 TPSA 34.1	✓ Ro5	Alert	`CCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O`
ZINC1016627	0.640	266.3 Da LogP 2.90 TPSA 63.0	✓ Ro5	✓ Clean	`CC(=O)COc1nc(-c2ccccc2)cc(C)c1C#N`
ZINC401066	0.640	314.4 Da LogP 4.99 TPSA 45.9	✓ Ro5	✓ Clean	`CCOc1nc(-c2cccc(C)c2)cc(-c2ccccc2)c1C#N`
ZINC13688552	0.636	322.4 Da LogP 3.05 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCC2`
ZINC13691130	0.636	336.4 Da LogP 3.44 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCCC2`

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.