Protein profile

PA0741

hypothetical protein

Genome: NC_002516.2

Gene: PA0741 Structure source: AlphaFold UniProt Q9I5I8

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Amino acids 213

Annotations 1

Features 7

PDB binders 7

Druggability 0.721

Overview

Basic information about this protein and its source genome.

Accession: PA0741
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0741
Status: annotated
Amino acids: 213
Structure source: AlphaFold

GO:0016646 Catalysis of an oxidation-reduction (redox) reaction in which a CH-NH group acts as a hydrogen or electron donor and reduces NAD or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.577
Human E-value: 8.9e-06
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 0.721

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:0016646 Catalysis of an oxidation-reduction (redox) reaction in which a CH-NH group acts as a hydrogen or electron donor and reduces NAD or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
1	213	PANTHER	PTHR43355	FLAVIN REDUCTASE (NADPH)
7	199	Pfam	PF13460	NAD(P)H-binding
7	199	InterPro	IPR016040	NAD(P)-binding domain
1	211	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	211	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	211	CDD	cd05244	BVR-B_like_SDR_a
2	213	Gene3D	G3DSA:3.40.50.720	-

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 PA0741	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				0.721

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.

61 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
9ZZ	5OOH	P30043	835.9 Da LogP 6.39 TPSA 87.7	2 viol.	✓ Clean	`c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(c4I)O)I…`
A0B	5OOG	P30043	784.7 Da LogP 9.00 TPSA 90.6	2 viol.	✓ Clean	`c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(…`
A80	7ER7	P30043	351.4 Da LogP 4.99 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C`
JBL	7ERC	P30043	373.4 Da LogP 3.71 TPSA 108.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O…`
JBO	7ERD	P30043	296.2 Da LogP 3.85 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F`
JBR	7ERE	P30043	388.4 Da LogP 4.39 TPSA 115.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(…`
TEI	7ER9	P30043	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O`

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
JBC	P30043	7.16	302.2 Da LogP 2.91 TPSA 139.8	✓ Ro5	Alert	`c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O)O)O`
CHEMBL1332616	P30043	6.80	835.9 Da LogP 6.08 TPSA 76.0	2 viol.	✓ Clean	`O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(…`
JBF	P30043	6.70	284.2 Da LogP 3.24 TPSA 76.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F`
SAS	P30043	6.36	398.4 Da LogP 3.70 TPSA 141.3	✓ Ro5	Alert	`c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C…`

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
ZINC100026052	1.000	302.2 Da LogP 2.91 TPSA 139.8	✓ Ro5	Alert	`O=C(O)c1cc(/N=N\c2ccc(O)c(C(=O)O)c2)ccc1O`
ZINC100031653	1.000	398.4 Da LogP 3.70 TPSA 141.3	✓ Ro5	Alert	`O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc…`
ZINC13831791	1.000	284.2 Da LogP 3.24 TPSA 76.2	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1`
ZINC1467	1.000	296.2 Da LogP 3.85 TPSA 62.2	✓ Ro5	✓ Clean	`Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F`
ZINC1481815	1.000	373.4 Da LogP 3.71 TPSA 108.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1`
ZINC245190568	1.000	302.2 Da LogP 2.91 TPSA 139.8	✓ Ro5	Alert	`O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O`
ZINC3812865	1.000	302.2 Da LogP 2.91 TPSA 139.8	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O`
ZINC3831490	1.000	398.4 Da LogP 3.70 TPSA 141.3	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc…`
ZINC538415	1.000	351.4 Da LogP 4.99 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21`
ZINC5423	1.000	316.4 Da LogP 3.72 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC44122913	0.853	344.4 Da LogP 4.69 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccccc2c(Cc2c(O)ccc3ccccc23)c1O`
ZINC100061734	0.852	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N\c2ccccc2)ccc1O`
ZINC16982974	0.852	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccccc2)ccc1O`
ZINC26892672	0.852	302.2 Da LogP 2.91 TPSA 139.8	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1O`
ZINC4787427	0.852	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(N=Nc2ccccc2)ccc1O`
ZINC1570001726	0.850	417.4 Da LogP 3.41 TPSA 145.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2cc(C(=O)O)cc…`
ZINC3784077	0.842	351.4 Da LogP 4.99 TPSA 66.4	✓ Ro5	✓ Clean	`CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21`
ZINC3188	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC9240	0.833	332.4 Da LogP 2.70 TPSA 103.4	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC[C@H](C)CO)c(C#N)c2)sc1C(=O)O`
ZINC81991167	0.830	330.4 Da LogP 3.81 TPSA 72.2	✓ Ro5	✓ Clean	`COC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC100254025	0.821	286.2 Da LogP 3.20 TPSA 119.5	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1`
ZINC14982885	0.821	286.2 Da LogP 3.20 TPSA 119.5	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC3812683	0.821	286.2 Da LogP 3.20 TPSA 119.5	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC22011862	0.800	344.4 Da LogP 4.20 TPSA 72.2	✓ Ro5	✓ Clean	`CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C`
ZINC100314815	0.793	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1`
ZINC12405042	0.793	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC34764836	0.793	256.3 Da LogP 3.81 TPSA 82.2	✓ Ro5	Alert	`Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC38811394	0.793	321.1 Da LogP 4.27 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(Br)cc2)ccc1O`
ZINC5785507	0.793	276.7 Da LogP 4.16 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(Cl)cc2)ccc1O`
ZINC6661353	0.793	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC70461939	0.793	260.2 Da LogP 3.64 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(F)cc2)ccc1O`
ZINC967863	0.778	329.4 Da LogP 4.01 TPSA 71.2	✓ Ro5	✓ Clean	`Oc1ccccc1-c1nc(-c2ccccc2O)n(-c2ccccc2)n1`
ZINC17147795	0.767	334.3 Da LogP 4.88 TPSA 102.5	✓ Ro5	Alert	`O=C(O)c1cc(N=Nc2ccc(-c3ccc(O)cc3)cc2)ccc1O`
ZINC70461635	0.767	270.3 Da LogP 4.12 TPSA 82.2	✓ Ro5	Alert	`Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1C`
ZINC70461636	0.767	270.3 Da LogP 4.12 TPSA 82.2	✓ Ro5	Alert	`Cc1cc(C)cc(/N=N/c2ccc(O)c(C(=O)O)c2)c1`
ZINC70462745	0.767	311.1 Da LogP 4.81 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(Cl)c(Cl)c2)ccc1O`
ZINC885163341	0.759	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`CCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC150226103	0.755	302.4 Da LogP 3.48 TPSA 83.2	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)sc1C(=O)O`
ZINC140968743	0.750	335.4 Da LogP 3.55 TPSA 96.7	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(=O)O)c2)sc1C(=O)O`
ZINC885163362	0.745	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CCCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC12405041	0.742	322.3 Da LogP 2.75 TPSA 136.6	✓ Ro5	Alert	`O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O`
ZINC4261837	0.742	322.3 Da LogP 2.75 TPSA 136.6	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O`
ZINC4771359	0.742	286.2 Da LogP 3.20 TPSA 119.6	✓ Ro5	Alert	`O=C(O)c1cc(/N=N/c2ccccc2C(=O)O)ccc1O`
ZINC70462699	0.742	286.2 Da LogP 3.20 TPSA 119.5	✓ Ro5	Alert	`O=C(O)c1cccc(/N=N/c2ccc(O)c(C(=O)O)c2)c1`
ZINC23583900	0.739	298.3 Da LogP 3.33 TPSA 65.2	✓ Ro5	✓ Clean	`COC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1`
ZINC113901947	0.736	432.5 Da LogP 4.98 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(-c3nc(C)c(C(=O)O)s3)c2)s…`
ZINC113662840	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC113662842	0.732	316.4 Da LogP 3.87 TPSA 83.2	✓ Ro5	✓ Clean	`CC[C@H](C)Oc1ccc(-c2nc(C)c(C(=O)O)s2)cc1C#N`
ZINC115956690	0.722	334.4 Da LogP 2.95 TPSA 102.5	✓ Ro5	✓ Clean	`Cc1nc(-c2ccc(OCC(C)C)c(C(N)=O)c2)sc1C(=O)O`
ZINC149626080	0.721	387.4 Da LogP 3.80 TPSA 97.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1`

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.