Protein profile

PA0804

oxidoreductase

Genome: NC_002516.2

Gene: PA0804 Structure source: AlphaFold UniProt Q9I5D4

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Amino acids 273

Annotations 1

Features 18

PDB binders 4

Druggability 0.805

Overview

Basic information about this protein and its source genome.

Accession: PA0804
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0804
Status: annotated
Amino acids: 273
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 (%): 36.283
Human E-value: 2.41e-10
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 0.805

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.

18 records

Show feature table

Start	End	DB	Term	Name
2	258	CDD	cd19138	AKR_YeaE
1	261	PIRSF	PIRSF000097	AKR
1	261	InterPro	IPR020471	Aldo-keto reductase
196	220	PRINTS	PR00069	Aldo-keto reductase signature
196	220	InterPro	IPR020471	Aldo-keto reductase
95	113	PRINTS	PR00069	Aldo-keto reductase signature
95	113	InterPro	IPR020471	Aldo-keto reductase
39	63	PRINTS	PR00069	Aldo-keto reductase signature
39	63	InterPro	IPR020471	Aldo-keto reductase
125	142	PRINTS	PR00069	Aldo-keto reductase signature
125	142	InterPro	IPR020471	Aldo-keto reductase
15	259	Pfam	PF00248	Aldo/keto reductase family
15	259	InterPro	IPR023210	NADP-dependent oxidoreductase domain
2	272	PANTHER	PTHR43638	OXIDOREDUCTASE, ALDO/KETO REDUCTASE FAMILY PROTEIN
1	273	Gene3D	G3DSA:3.20.20.100	-
1	273	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily
6	263	SUPERFAMILY	SSF51430	NAD(P)-linked oxidoreductase
6	263	InterPro	IPR036812	NADP-dependent oxidoreductase domain superfamily

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 PA0804	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				0.805

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.

63 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
C2U	3CV7	P50578	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`c1c(cc(c(c1C(=O)O)O)Cl)Cl`
EPR	6KIY	Q9X265	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O`
FID	3H4G	P50578	279.2 Da LogP -0.50 TPSA 110.5	✓ Ro5	✓ Clean	`c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)…`
FX4	3FX4	P50578	367.3 Da LogP 1.28 TPSA 130.4	✓ Ro5	✓ Clean	`COc1ccc(cc1OCC(=O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=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
CHEMBL7480	P50578	7.57	268.2 Da LogP 1.89 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(F)cc12`
CHEMBL269550	P51635	7.55	261.3 Da LogP 1.40 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1`
SBI	P51635	7.54	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3`
CHEMBL273910	P50578	7.40	449.2 Da LogP 2.19 TPSA 83.6	✓ Ro5	✓ Clean	`O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc…`
CHEMBL1277476	P51635	6.49	487.3 Da LogP 4.55 TPSA 83.6	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2F)c2cc(F)c(O)c(F…`
CHEMBL33835	P51635	6.31	342.3 Da LogP 2.82 TPSA 81.4	✓ Ro5	✓ Clean	`N#CC(C(=O)O)C1C(=O)N(Cc2ccc(F)cc2)c2ccc(F)cc21`
TOL	P50578	6.27	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC`
CHEMBL30993	P51635	6.16	338.3 Da LogP 2.99 TPSA 81.4	✓ Ro5	✓ Clean	`Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1`
QUE	P50578	—	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)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
ZINC13507152	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC1492564	1.000	449.2 Da LogP 2.19 TPSA 83.6	✓ Ro5	✓ Clean	`O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c…`
ZINC1533688	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC1857626813	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O`
ZINC2070	1.000	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1`
ZINC2574862	1.000	236.2 Da LogP 0.64 TPSA 67.4	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@]2(CCOc3ccc(F)cc32)N1`
ZINC3780343	1.000	357.4 Da LogP 3.56 TPSA 49.8	✓ Ro5	✓ Clean	`COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F`
ZINC3869685	1.000	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC409156	1.000	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)cc(Cl)c1O`
ZINC5853925	1.000	261.3 Da LogP 1.40 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1`
ZINC597385	1.000	449.2 Da LogP 2.19 TPSA 83.6	✓ Ro5	✓ Clean	`O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)…`
ZINC967120	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CC(=O)O)C1=O`
ZINC967122	1.000	319.4 Da LogP 2.92 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O`
ZINC12342798	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCC(=O)O)C1=O)=C\c1ccccc1`
ZINC4812718	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966742	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1/SC(=S)N(CCC(=O)O)C1=O`
ZINC966743	0.822	333.4 Da LogP 3.31 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)O)C1=O`
ZINC5459256	0.809	333.4 Da LogP 3.01 TPSA 46.6	✓ Ro5	Alert	`COC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC2999256	0.795	384.3 Da LogP 3.25 TPSA 57.6	✓ Ro5	Alert	`O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S`
ZINC4477968	0.795	289.4 Da LogP 3.85 TPSA 20.3	✓ Ro5	Alert	`CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC27530463	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S`
ZINC4745646	0.792	347.5 Da LogP 3.40 TPSA 46.6	✓ Ro5	Alert	`CCOC(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S`
ZINC13786276	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(/C=C1\SC(=O)N(CC(=O)O)C1=O)=C\c1ccccc1`
ZINC966749	0.791	303.3 Da LogP 2.75 TPSA 74.7	✓ Ro5	✓ Clean	`CC(=C/c1ccccc1)/C=C1\SC(=O)N(CC(=O)O)C1=O`
ZINC12342801	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CCCC(=O)O)C1=O)=C\c1ccccc1`
ZINC1870868	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)O)C1=O`
ZINC2293031015	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)O)C1=O`
ZINC4837502	0.787	347.5 Da LogP 3.70 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCC(=O)O)C1=O`
ZINC3869768	0.784	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC44199084	0.783	216.6 Da LogP 1.44 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)cc(C(=O)O)c1O`
ZINC2080706	0.778	395.4 Da LogP 1.76 TPSA 119.4	✓ Ro5	✓ Clean	`CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C…`
ZINC4472088	0.778	395.4 Da LogP 1.76 TPSA 119.4	✓ Ro5	✓ Clean	`CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C…`
ZINC27530468	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCC2)C1=O`
ZINC4745624	0.776	372.5 Da LogP 3.46 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCC2)C1=O)=C\c1ccccc1`
ZINC25972840	0.773	275.3 Da LogP 1.45 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1`
ZINC6655268	0.773	275.3 Da LogP 1.79 TPSA 66.8	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)CC1`
ZINC26466134	0.771	375.5 Da LogP 4.48 TPSA 57.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCCCCC(=O)O)C1=O`
ZINC4349582	0.769	300.3 Da LogP 2.59 TPSA 111.1	✓ Ro5	Alert	`Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC41486	0.767	260.3 Da LogP 0.80 TPSA 72.6	✓ Ro5	✓ Clean	`CCOC(=O)C1=C(N)C(=O)N(Cc2ccccc2)C1`
ZINC25971863	0.762	247.2 Da LogP 1.01 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1`
ZINC27530469	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCCC2)C1=O`
ZINC27530488	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)NC(C)(C)C)C1…`
ZINC4263573	0.760	374.5 Da LogP 3.75 TPSA 49.4	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)NC(C)(C)C)C1=O)=C\c1cccc…`
ZINC4745627	0.760	386.5 Da LogP 3.85 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCC2)C1=O)=C\c1ccccc1`
ZINC5370996	0.760	400.6 Da LogP 4.24 TPSA 40.6	✓ Ro5	Alert	`CC(/C=C1\SC(=S)N(CC(=O)N2CCCCCC2)C1=O)=C\c1cccc…`
ZINC9189708	0.759	456.5 Da LogP 3.14 TPSA 122.2	✓ Ro5	✓ Clean	`COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c…`
ZINC3874317	0.757	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC15010504	0.745	399.4 Da LogP 3.40 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)O`
ZINC4676590	0.745	365.4 Da LogP 3.00 TPSA 93.1	✓ Ro5	✓ Clean	`CCCCN1C(=O)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O`
ZINC27530475	0.745	401.6 Da LogP 2.61 TPSA 43.9	✓ Ro5	Alert	`CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCN(C)CC2)…`

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.