Protein profile

PA0658

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA0658 Structure source: AlphaFold UniProt Q9I5R3

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Amino acids 266

Annotations 2

Features 29

PDB binders 1

Druggability 0.781

Overview

Basic information about this protein and its source genome.

Accession: PA0658
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0658
Status: annotated
Amino acids: 266
Structure source: AlphaFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. 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 (%): 37.634
Human E-value: 1.05e-09
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 0.781

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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
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.

29 records

Show feature table

Start	End	DB	Term	Name
4	21	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
4	21	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
152	171	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
152	171	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
173	190	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
173	190	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
126	142	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
126	142	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
79	90	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
79	90	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
3	256	Gene3D	G3DSA:3.40.50.720	-
24	266	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	186	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
5	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
3	256	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
3	256	InterPro	IPR036291	NAD(P)-binding domain superfamily
3	257	PANTHER	PTHR44196	DEHYDROGENASE/REDUCTASE SDR FAMILY MEMBER 7B
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	263	PIRSF	PIRSF000126	11-beta-HSD1
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
4	192	Pfam	PF00106	short chain dehydrogenase
4	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
67	87	Coils	Coil	Coil
5	213	CDD	cd05233	SDR_c
152	171	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
79	90	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
132	140	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
132	140	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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 PA0658	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				0.781

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.

60 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
3HL	2ZTL	Q5KST5	104.1 Da LogP -0.16 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)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
DWT	Q53GQ0	8.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1934493	P70385	7.40	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
DXH	Q53GQ0	7.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
KDH	Q8I2S7	6.50	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
LU2	Q965D6	6.10	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
CHEMBL129451	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
CHEMBL36327	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
CHEMBL4129274	Q53GQ0	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
NAR	Q965D6	—	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)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
ZINC156701	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1785	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC18185774	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC2119975	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC3870412	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC8749232	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC14436185	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4534390	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c…`
ZINC4544252	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`
ZINC8681494	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
ZINC14727965	0.848	426.4 Da LogP 2.82 TPSA 156.9	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)…`
ZINC1188559	0.820	359.4 Da LogP 3.51 TPSA 70.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(O)c3)SC2=S)cc1`
ZINC4456498	0.820	359.4 Da LogP 3.51 TPSA 70.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(O)c(O)c3)SC2=S)cc1`
ZINC4935	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC14728393	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC58116	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC58117	0.795	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	Alert	`O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21`
ZINC1089934	0.788	373.5 Da LogP 3.82 TPSA 59.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)SC2=S)cc1`
ZINC3871576	0.778	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC4348965	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC2146973	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC895707	0.762	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1`
ZINC21992193	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC21992196	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC21992198	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC21992201	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC8443389	0.759	452.4 Da LogP 4.58 TPSA 59.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3cc(Br)c(O)c(OC)c3)SC2=S)…`
ZINC1192119	0.755	373.5 Da LogP 3.82 TPSA 59.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(O)c3)SC2=S)cc1`
ZINC5052069	0.755	373.5 Da LogP 3.82 TPSA 59.0	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(O)c3)SC2=S)cc1`
ZINC14813714	0.750	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	Alert	`COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1`
ZINC338283	0.738	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC338284	0.738	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC13520048	0.730	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC39317	0.730	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12`
ZINC1236474	0.729	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC12625250	0.729	357.5 Da LogP 4.11 TPSA 38.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(c3ccc(OC)cc3)C2=O)cc1`
ZINC1086298	0.725	406.3 Da LogP 4.86 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)SC2=S)cc1`
ZINC13476230	0.725	406.3 Da LogP 4.86 TPSA 29.5	✓ Ro5	Alert	`COc1ccc(/C=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)cc1`
ZINC13659141	0.725	343.4 Da LogP 3.81 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)cc1`
ZINC14642643	0.722	456.4 Da LogP 2.83 TPSA 166.1	1 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC13576068	0.719	388.4 Da LogP 3.71 TPSA 92.9	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)…`
ZINC33394489	0.719	388.4 Da LogP 3.71 TPSA 92.9	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)…`
ZINC6536308	0.718	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12`
ZINC1416234	0.717	343.4 Da LogP 3.81 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)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.