Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA1649
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1649
Status: annotated
Amino acids: 253
Structure source: AlphaFold

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.373
Human E-value: 1.27e-10
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.692

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSKLLSGQVALVTGGAAGIGRATALAFAAAGVKVVVADLDSAGGEGTVEAIRQAGGEALFIRCDVTRDAEVKALVEGCAAAYGRLDYAFNNAGIEIEQGKLADGNEAEFDAIMAVNVKGVWLCMKHQIPLMLAQGGGAIVNTASVAGLGAAPKMSIYAASKHAVIGLTKSAAIEYAKKGIRVNAVCPAVIDTDMFRRAYEADPRKAEFAAAMHPLGRVGRVEEIAAAVLYLCCDNAGFTTGIALPVDGGATAI

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

1

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.

30 records

Show feature table

Start	End	DB	Term	Name
131	147	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
131	147	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
214	234	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
214	234	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
178	195	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
178	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
157	176	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
157	176	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
83	94	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
83	94	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
9	26	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
29	253	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	252	Gene3D	G3DSA:3.40.50.720	-
4	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
14	251	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
10	247	CDD	cd05233	SDR_c
1	253	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
83	94	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
157	176	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
137	145	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
137	145	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
2	252	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
2	252	InterPro	IPR036291	NAD(P)-binding domain superfamily
17	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
144	172	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
144	172	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
5	251	PANTHER	PTHR24321	DEHYDROGENASES, SHORT CHAIN

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

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 PA1649	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				0.692

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.

29 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
1HS	4ITU	A7IQH5	200.3 Da LogP -0.01 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CSCCS(=O)(=O)O)O`
1PS	4URE	Q5P8S7	201.2 Da LogP -0.09 TPSA 61.1	✓ Ro5	✓ Clean	`c1cc[n+](cc1)CCCS(=O)(=O)[O-]`
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`
B3P	4NBV	B3R6T4	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
QT8	6ZZS	A0A1E3M3N6	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)CC(=O)O`
TAM	4BMN	C0IR58	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
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`
ZINC4521819	0.643	202.3 Da LogP 0.25 TPSA 58.3	✓ Ro5	✓ Clean	`O=S(=O)(O)CCC[n+]1ccccc1`
ZINC115591405	0.636	373.6 Da LogP 4.55 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC115591837	0.636	317.5 Da LogP 2.99 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC143575268	0.636	289.5 Da LogP 2.21 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(CO)(CO)CO`
ZINC2322313	0.636	233.4 Da LogP 0.65 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCNC(CO)(CO)CO`
ZINC97996983	0.636	345.6 Da LogP 3.77 TPSA 72.7	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCNC(CO)(CO)CO`
ZINC2575038	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC4831627	0.593	370.5 Da LogP -0.21 TPSA 76.0	✓ Ro5	✓ Clean	`O=S(=O)(CC[n+]1ccccc1)CCS(=O)(=O)CC[n+]1ccccc1`
ZINC1611594	0.583	243.3 Da LogP -2.43 TPSA 127.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC(CO)(CO)CO`
ZINC5273895	0.583	257.3 Da LogP -2.04 TPSA 127.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC(CO)(CO)CO`
ZINC22112620	0.567	216.3 Da LogP 0.64 TPSA 58.3	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCC[n+]1ccccc1`
ZINC1662285	0.544	284.4 Da LogP 3.35 TPSA 43.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC/C2=C\CC1(C)C(=O)CCC1=O`
ZINC17380200	0.544	284.4 Da LogP 3.35 TPSA 43.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)CC/C2=C/CC1(C)C(=O)CCC1=O`
ZINC1634282	0.542	214.3 Da LogP 1.74 TPSA 7.8	✓ Ro5	✓ Clean	`c1cc[n+](CCCC[n+]2ccccc2)cc1`
ZINC390794	0.542	200.3 Da LogP 1.35 TPSA 7.8	✓ Ro5	✓ Clean	`c1cc[n+](CCC[n+]2ccccc2)cc1`
ZINC1668279	0.520	228.3 Da LogP 2.13 TPSA 7.8	✓ Ro5	✓ Clean	`c1cc[n+](CCCCC[n+]2ccccc2)cc1`
ZINC1669613	0.520	298.5 Da LogP 4.08 TPSA 7.8	✓ Ro5	✓ Clean	`c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1`
ZINC5583130	0.520	242.4 Da LogP 2.52 TPSA 7.8	✓ Ro5	✓ Clean	`c1cc[n+](CCCCCC[n+]2ccccc2)cc1`
ZINC1530141	0.500	229.3 Da LogP -2.82 TPSA 127.1	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC(CO)(CO)CO`

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.

PA1649