Protein profile

PA4992

hypothetical protein

Genome: NC_002516.2

Gene: PA4992 Structure source: Experimental + AlphaFold UniProt Q9HUH3

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Amino acids 270

Annotations 2

Features 9

PDB binders 3

Druggability 0.469

Overview

Basic information about this protein and its source genome.

Accession: PA4992
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4992
Status: annotated
Amino acids: 270
Structure source: Experimental + AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.308
Human E-value: 5.1e-06
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.469

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
10	266	PANTHER	PTHR43312	D-THREO-ALDOSE 1-DEHYDROGENASE
1	270	FunFam	G3DSA:3.20.20.100:FF:000063	Aldo/keto reductase
1	270	Gene3D	G3DSA:3.20.20.100	-
1	270	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
21	262	CDD	cd19095	AKR_PA4992-like
10	267	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
10	267	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
22	219	Pfam	PF00248	Aldo/keto reductase family
22	219	InterPro	IPR023210	NADP-dependent oxidoreductase domain

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

2 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 4EXB	X-ray	2.75 Å	A,B,C,D,E,F	100.0% 1-270	PDBe RCSB PDBj File	Viewing
PDB 4EXA	X-ray	2.80 Å	A,B,C,D,E,F	100.0% 1-270	PDBe RCSB PDBj File	Loaded
AlphaFold PA4992	AlphaFold	—	—	full sequence	—	Loaded

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
2				0.469

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	14.61	0.728
2	1.06	0.006
3	0.86	0.003

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				0.676

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.

53 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
EPR	6KIY	Q9X265	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O`
PDN	3EB3	P62483	358.4 Da LogP 3.16 TPSA 94.8	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=CO)…`
TOL	6KIK	Q9X265	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC`

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
ZINC13507152	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC1533688	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC1857626813	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O`
ZINC3780343	1.000	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F`
ZINC967120	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC967122	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O`
ZINC69592773	0.843	344.4 Da LogP 2.29 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C…`
ZINC69592779	0.843	344.4 Da LogP 2.29 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC12342798	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCC(=O)O)C1=O)=C\c1ccccc1`
ZINC4812718	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966742	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966743	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)O)C1=O`
ZINC5459256	0.809	333.4 Da LogP 3.01 TPSA 46.6	✓ Ro5	Alert	`COC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC2999256	0.795	384.3 Da LogP 3.25 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S`
ZINC4477968	0.795	289.4 Da LogP 3.85 TPSA 20.3	✓ Ro5	Alert	`CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC27530463	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC4745646	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC13786276	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(/C=C1\SC(=O)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC966749	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(=C/c1ccccc1)/C=C1\SC(=O)N(CC(=O)O)C1=O`
ZINC12342801	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCCC(=O)O)C1=O)=C\c1ccccc1`
ZINC1870868	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)O)C1=O`
ZINC2293031015	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)O)C1=O`
ZINC4837502	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)O)C1=O`
ZINC27530468	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCC2)C1=O`
ZINC4745624	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCC2)C1=O)=C\c1ccccc1`
ZINC26466134	0.771	375.5 Da LogP 4.48 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O`
ZINC27530469	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCCC2)C1=O`
ZINC27530488	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)NC(C)(C)C)C1…`
ZINC4263573	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)NC(C)(C)C)C1=O)=C\c1cccc…`
ZINC4745627	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCC2)C1=O)=C\c1ccccc1`
ZINC5370996	0.760	400.6 Da LogP 4.24 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCCC2)C1=O)=C\c1cccc…`
ZINC20226865	0.745	401.6 Da LogP 2.61 TPSA 43.9	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCN(C)CC2)C1=O)=C\c1cc…`
ZINC27530475	0.745	401.6 Da LogP 2.61 TPSA 43.9	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCN(C)CC2)…`
ZINC5371008	0.745	361.5 Da LogP 3.79 TPSA 46.6	✓ Ro5	Alert	`CCCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC4478027	0.745	301.4 Da LogP 4.02 TPSA 20.3	✓ Ro5	Alert	`C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC18008817	0.739	339.8 Da LogP 3.10 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S`
ZINC2414424	0.739	339.8 Da LogP 3.10 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Cl)=C\c2ccccc2)SC1=S`
ZINC13520473	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(…`
ZINC238856892	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC253498986	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)…`
ZINC3875357	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC3977919	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC3977921	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]4…`
ZINC4521802	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC5223485	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(…`
ZINC5273641	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C…`
ZINC538220	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(…`
ZINC9302209	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC9302210	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`
ZINC97975747	0.732	358.4 Da LogP 1.77 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43…`

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.