Protein profile

PA4079

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA4079 Structure source: Experimental + AlphaFold UniProt Q9HWU9

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Amino acids 229

Annotations 3

Features 13

PDB binders 8

Druggability 0.827

Overview

Basic information about this protein and its source genome.

Accession: PA4079
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4079
Status: annotated
Amino acids: 229
Structure source: Experimental + AlphaFold

GO:0004090 Catalysis of the reaction: a secondary alcohol + NADP+ = a ketone + H+ + NADPH. 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. GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
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 0.827

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)

GO:0004090 Catalysis of the reaction: a secondary alcohol + NADP+ = a ketone + H+ + NADPH.
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.
GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
1	229	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	229	InterPro	IPR036291	NAD(P)-binding domain superfamily
151	170	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
151	170	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
75	86	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
75	86	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	20	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
3	20	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	190	Pfam	PF00106	short chain dehydrogenase
3	190	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	229	PANTHER	PTHR45458	SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR
1	229	Gene3D	G3DSA:3.40.50.720	-
1	229	FunFam	G3DSA:3.40.50.720:FF:001092	Probable dehydrogenase

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

4 + 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 5WQP	X-ray	1.70 Å	A,B	100.0% 1-229	PDBe RCSB PDBj File	Viewing
PDB 5WQO	X-ray	1.78 Å	A,B	100.0% 1-229	PDBe RCSB PDBj File	Loaded
PDB 5WQN	X-ray	2.00 Å	A,B,C,D	100.0% 1-229	PDBe RCSB PDBj File	Loaded
PDB 5WQM	X-ray	2.60 Å	A,B,C,D	100.0% 1-229	PDBe RCSB PDBj File	Loaded
AlphaFold PA4079	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				0.827

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				37.06	0.957
2				1.83	0.035

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				0.748
6				0.226

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.

58 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
NCA	5WQP 1.70 Å Open crystal	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`

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
A6O	6IHH	C0IR58	314.4 Da LogP 3.93 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@]1([C@H](CCC1=O)O)C/C=C/2\CCCc3c2ccc(c3)OC`
CAC	3I3O	A0A6L8PL20	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
HXC	3V1U	O53665	865.7 Da LogP 0.25 TPSA 363.6	3 viol.	✓ Clean	`CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@…`
NAE	3I3O	A0A6L8PL20	719.5 Da LogP -3.52 TPSA 338.2	3 viol.	✓ Clean	`CC(=O)Cc1cc[n+](cc1C(=O)N)[C@H]2[C@@H]([C@@H]([…`
PG0	5Z2L	P39333	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
TAM	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
ZPG	3Q6I	I6Y778	424.6 Da LogP 1.79 TPSA 95.8	✓ Ro5	✓ Clean	`C[C@H](COC[C@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](…`

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC1592410	0.708	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC100942052	0.692	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CCCOC[C@H](C)OC[C@H](C)OC[C@H](C)O`
ZINC100942059	0.692	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CCCOC[C@H](C)OC[C@@H](C)OC[C@H](C)O`
ZINC32166534	0.692	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CCCOC[C@H](C)OC[C@@H](C)OC[C@@H](C)O`
ZINC32166536	0.692	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)O`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC1845623	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2\CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC1845624	0.673	312.4 Da LogP 4.13 TPSA 43.4	✓ Ro5	✓ Clean	`CCC1(C/C=C2/CCCc3cc(OC)ccc32)C(=O)CCC1=O`
ZINC2522753	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@@H](C)OC[C@H](C)OC[C@@H](C)O`
ZINC31771269	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@@H](C)OC[C@@H](C)OC[C@@H](C)O`
ZINC5735196	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@H](C)OC[C@H](C)OC[C@H](C)O`
ZINC5735203	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@H](C)OC[C@@H](C)OC[C@H](C)O`
ZINC5751480	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@H](C)OC[C@H](C)OC[C@@H](C)O`
ZINC5751487	0.667	206.3 Da LogP 0.82 TPSA 47.9	✓ Ro5	✓ Clean	`COC[C@H](C)OC[C@@H](C)OC[C@@H](C)O`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC4404574	0.654	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CC(C)OC[C@@H](C)O[C@@H](C)COC[C@@H](C)O`
ZINC4404580	0.654	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CC(C)OC[C@H](C)O[C@@H](C)COC[C@@H](C)O`
ZINC4404581	0.654	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CC(C)OC[C@@H](C)O[C@H](C)COC[C@@H](C)O`
ZINC4404585	0.654	234.3 Da LogP 1.60 TPSA 47.9	✓ Ro5	✓ Clean	`CC(C)OC[C@H](C)O[C@H](C)COC[C@@H](C)O`
ZINC1857524240	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC1680755	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCO[C@H](C)COC[C@H](C)OC[C@@H](C)O`
ZINC33826844	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOC[C@H](C)OC[C@@H](C)OC[C@@H](C)O`
ZINC33826848	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)O`
ZINC4404561	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCO[C@@H](C)COC[C@@H](C)OC[C@@H](C)O`
ZINC4404562	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCO[C@H](C)COC[C@@H](C)OC[C@@H](C)O`
ZINC4404563	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCO[C@@H](C)COC[C@H](C)OC[C@@H](C)O`
ZINC575444924	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOC[C@H](C)OC[C@H](C)OC[C@H](C)O`
ZINC575444930	0.643	248.4 Da LogP 1.99 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOC[C@H](C)OC[C@@H](C)OC[C@H](C)O`
ZINC116431	0.636	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC2575038	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC10030294	0.618	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)c2cccnc2)c1`

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.