Protein profile

PA1828

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA1828 Structure source: AlphaFold UniProt Q9I2R7

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Amino acids 255

Annotations 1

Features 25

PDB binders 8

Druggability 0.516

Overview

Basic information about this protein and its source genome.

Accession: PA1828
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1828
Status: annotated
Amino acids: 255
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 (%): 40.278
Human E-value: 1.86e-09
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 0.516

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.

25 records

Show feature table

Start	End	DB	Term	Name
1	255	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
87	98	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
87	98	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
135	151	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
217	237	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
217	237	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
182	199	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
182	199	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
161	180	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
161	180	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
13	30	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
13	30	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
18	253	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
1	254	Gene3D	G3DSA:3.40.50.720	-
10	253	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
10	253	InterPro	IPR036291	NAD(P)-binding domain superfamily
14	250	CDD	cd05233	SDR_c
148	176	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
148	176	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
8	253	PANTHER	PTHR43943	DEHYDROGENASE/REDUCTASE (SDR FAMILY) MEMBER 4
87	98	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
161	180	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
141	149	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
141	149	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 PA1828	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				0.516
2				0.25

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.

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
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`
AAE	6ZZQ	A0A1E3M3N6	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CC(=O)O`
BUO	5OJG	G5EGA6	86.1 Da LogP 0.16 TPSA 34.1	✓ Ro5	Alert	`CC(=O)C(=O)C`
ISN	5OJI	G5EGA6	147.1 Da LogP 0.82 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=O)N2`
QT8	6ZZS	A0A1E3M3N6	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)CC(=O)O`
RM4	7DO7	C1DMX5	164.2 Da LogP -2.19 TPSA 90.2	✓ Ro5	✓ Clean	`C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O`
TAM	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
TUD	5EPO	G9FRD7	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[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).

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
ZINC118914627	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118915233	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H…`
ZINC118915234	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC118915235	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC13515755	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC14984492	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC1857687	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC1857777820	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC1857777821	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…`
ZINC1888841	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC252584587	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534622	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…`
ZINC253534623	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253534624	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…`
ZINC253558526	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC29552512	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC33650236	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC33650237	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC38324520	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC3914813	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC40164308	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC55161741	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC5822376	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC58475681	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…`
ZINC60292561	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC60292564	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC85345450	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC8551820	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…`
ZINC91297636	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
ZINC953115464	1.000	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…`
ZINC118912555	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC118912557	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC13551300	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC13551303	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC13551306	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC2038155210	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…`
ZINC2038155211	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…`
ZINC4095893	0.790	483.7 Da LogP 4.43 TPSA 103.7	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118938028	0.746	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…`
ZINC3927571	0.746	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC83291831	0.746	499.7 Da LogP 3.40 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…`
ZINC118912614	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C…`
ZINC118912615	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC12494227	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC1903846414	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C…`
ZINC1903846415	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@…`
ZINC58475559	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC71244543	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC78938681	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@@…`
ZINC96533565	0.742	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`

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.