Protein profile

PA1344

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA1344 Structure source: AlphaFold UniProt Q9I400

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Amino acids 264

Annotations 1

Features 23

PDB binders 9

Druggability 0.819

Overview

Basic information about this protein and its source genome.

Accession: PA1344
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1344
Status: annotated
Amino acids: 264
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 (%): 52.083
Human E-value: 2.3e-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 0.819

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.

23 records

Show feature table

Start	End	DB	Term	Name
1	262	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
15	37	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	259	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	259	InterPro	IPR036291	NAD(P)-binding domain superfamily
134	142	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
154	173	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
81	92	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
81	92	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	263	Gene3D	G3DSA:3.40.50.720	-
15	259	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
1	259	PANTHER	PTHR43943	DEHYDROGENASE/REDUCTASE (SDR FAMILY) MEMBER 4
128	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
128	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
175	192	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
175	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
81	92	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
223	243	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
223	243	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 PA1344	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				0.819
3				0.669

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.

59 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`
3HR	3VDR	D0VWQ0	104.1 Da LogP -0.16 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)O`
9G1	5VPS	B1YU47	998.6 Da LogP -2.54 TPSA 476.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AAE	3VDR	D0VWQ0	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`
DXX	3W8D	D0VWQ0	118.1 Da LogP -0.21 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C(=O)O)C(=O)O`
ISN	5OJI	G5EGA6	147.1 Da LogP 0.82 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=O)N2`
MLA	3W8F	D0VWQ0	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
TCE	5VA8	B2JE32	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`C(CP(CCC(=O)O)CCC(=O)O)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).

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
ZINC2517013	1.000	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`
ZINC16974563	0.727	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C(=O)Nc2ccccc21`
ZINC100014196	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21`
ZINC100513617	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2/Nc3ccccc3C2=O)Nc2ccccc21`
ZINC1857776489	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21`
ZINC3126818	0.667	210.2 Da LogP 3.00 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2Nc2ccccc21`
ZINC32915988	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21`
ZINC34172946	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/C(=O)Nc2ccccc21`
ZINC45069786	0.667	271.3 Da LogP 4.59 TPSA 29.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2-c2ccccc2-c2ccccc21`
ZINC6117582	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=C1C(=O)Nc2ccccc21`
ZINC401273	0.652	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2NC(=O)c2ccccc21`
ZINC100015416	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O`
ZINC1857626905	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=O`
ZINC18825333	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O`
ZINC3871401	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC12360002	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC238950253	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC117753192	0.600	203.2 Da LogP 1.65 TPSA 66.4	✓ Ro5	✓ Clean	`C/C(O)=C1\C(=O)Nc2ccccc2C1=O`
ZINC257166	0.593	290.3 Da LogP 1.78 TPSA 82.9	✓ Ro5	Alert	`O=C1Nc2ccccc2/C1=N\N=C1\C(=O)Nc2ccccc21`
ZINC85775	0.583	210.2 Da LogP 3.31 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2-c2ccccc2N1`
ZINC3023696	0.571	257.2 Da LogP -0.24 TPSA 104.4	✓ Ro5	✓ Clean	`O=C1NC(=O)C(=C2C(=O)Nc3ccccc32)C(=O)N1`
ZINC36610867	0.571	446.4 Da LogP 3.32 TPSA 116.4	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\C(=O)Nc2cc3c(cc21)NC(=O)/C3…`
ZINC16948211	0.567	223.2 Da LogP 2.49 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2ccc(-c3ccccc3)cc2C1=O`
ZINC35086915	0.567	223.2 Da LogP 2.49 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2cc(-c3ccccc3)ccc2C1=O`
ZINC16946250	0.563	257.7 Da LogP 3.14 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2ccc(-c3ccccc3Cl)cc2C1=O`
ZINC13546016	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O`
ZINC13546018	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O`
ZINC257400894	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O`
ZINC257400895	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@H](C)CC(=O)O`
ZINC31475423	0.560	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC13518964	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC3201891	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3830180	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[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.