Protein profile

PA0863

oxidoreductase

Genome: NC_002516.2

Gene: PA0863 Structure source: AlphaFold UniProt Q9I578

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Amino acids 319

Annotations 1

Features 13

PDB binders 10

Druggability 0.775

Overview

Basic information about this protein and its source genome.

Accession: PA0863
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0863
Status: annotated
Amino acids: 319
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 (%): 31.937
Human E-value: 7.57e-16
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

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 0.775

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.

13 records

Show feature table

Start	End	DB	Term	Name
151	261	Pfam	PF00107	Zinc-binding dehydrogenase
151	261	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
28	72	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
28	72	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
113	286	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
113	286	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	134	SUPERFAMILY	SSF50129	GroES-like
1	134	InterPro	IPR011032	GroES-like superfamily
121	287	Gene3D	G3DSA:3.40.50.720	-
10	317	PANTHER	PTHR43482	PROTEIN AST1-RELATED
8	310	Gene3D	G3DSA:3.90.180.10	-
10	317	SMART	SM00829	PKS_ER_names_mod
10	317	InterPro	IPR020843	Polyketide synthase, enoylreductase domain

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 PA0863	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				0.775
2				0.42

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
1XX	4IDC	O23939	128.1 Da LogP 0.76 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H]1C(=O)C(=C(O1)C)O`
2XX	4IDD	O23939	142.2 Da LogP 1.15 TPSA 46.5	✓ Ro5	✓ Clean	`CC[C@@H]1C(=O)C(=C(O1)C)O`
3XX	4IDE	O23939	140.1 Da LogP 1.28 TPSA 46.5	✓ Ro5	✓ Clean	`C/C=C/1\C(=O)C(=C(O1)C)O`
4XX	4IDF	O23939	114.1 Da LogP 0.38 TPSA 46.5	✓ Ro5	✓ Clean	`CC1=C(C(=O)CO1)O`
BMD	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
CIY	4HFN	Q9SLN8	178.2 Da LogP 1.61 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(ccc1O)/C=C/C=O`
DIF	2WEK	Q8N4Q0	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl`
ETF	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
PFN	2X7H	Q8N4Q0-2	242.3 Da LogP 3.67 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](c1cccc(c1)Oc2ccccc2)C(=O)O`
X1H	2X1H	Q8N4Q0	376.4 Da LogP 5.22 TPSA 66.8	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)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
ZINC1281	1.000	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC301	1.000	242.3 Da LogP 3.67 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1`
ZINC402909	1.000	242.3 Da LogP 3.67 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(Oc2ccccc2)c1`
ZINC2506700	0.800	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789	0.800	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC33998501	0.795	362.4 Da LogP 4.92 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12`
ZINC2383046	0.743	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC32167079	0.743	256.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)c1cccc(Oc2ccccc2)c1`
ZINC32167081	0.743	256.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)c1cccc(Oc2ccccc2)c1`
ZINC3805798	0.737	354.2 Da LogP 3.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC185070	0.733	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC13558626	0.722	310.2 Da LogP 4.45 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC32165764	0.719	242.3 Da LogP 3.67 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1ccc(Oc2ccccc2)cc1`
ZINC32165766	0.719	242.3 Da LogP 3.67 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1ccc(Oc2ccccc2)cc1`
ZINC39330321	0.703	323.2 Da LogP 4.37 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC6095281	0.703	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC44699349	0.700	412.2 Da LogP 3.45 TPSA 101.9	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC44699432	0.700	470.3 Da LogP 2.99 TPSA 128.2	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC2506699	0.697	268.1 Da LogP 4.23 TPSA 32.3	✓ Ro5	✓ Clean	`OCc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC22060327	0.694	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl`
ZINC2511048	0.676	244.2 Da LogP 2.60 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H](O)c1cccc(Oc2ccccc2)c1`
ZINC4269713	0.676	244.2 Da LogP 2.60 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H](O)c1cccc(Oc2ccccc2)c1`
ZINC44699442	0.667	324.2 Da LogP 4.84 TPSA 38.3	✓ Ro5	✓ Clean	`CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC34537110	0.660	447.5 Da LogP 4.73 TPSA 95.9	✓ Ro5	✓ Clean	`CC(=O)NCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)c…`
ZINC15446089	0.658	256.3 Da LogP 3.45 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)c1cccc(OCc2ccccc2)c1`
ZINC2518299	0.658	256.3 Da LogP 3.45 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)c1cccc(OCc2ccccc2)c1`
ZINC2582459	0.657	243.3 Da LogP 2.56 TPSA 72.6	✓ Ro5	✓ Clean	`N[C@H](C(=O)O)c1cccc(Oc2ccccc2)c1`
ZINC3676808	0.657	243.3 Da LogP 2.56 TPSA 72.6	✓ Ro5	✓ Clean	`N[C@@H](C(=O)O)c1cccc(Oc2ccccc2)c1`
ZINC2060993406	0.651	398.2 Da LogP 3.92 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(O)COCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1346	0.649	302.2 Da LogP 4.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cscc1Nc1c(Cl)cccc1Cl`
ZINC13541228	0.647	258.3 Da LogP 2.98 TPSA 69.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O`
ZINC2053487767	0.647	258.3 Da LogP 2.98 TPSA 69.9	✓ Ro5	✓ Clean	`COc1cc(C=Cc2cc(O)cc(O)c2)ccc1O`
ZINC2060993414	0.643	368.2 Da LogP 4.30 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O`
ZINC2325860610	0.634	395.3 Da LogP 3.28 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@H]1C[C@H](O)[C…`
ZINC38600110	0.634	368.2 Da LogP 4.00 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1693895	0.632	227.4 Da LogP 4.17 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(N)=O`
ZINC2170606	0.632	213.4 Da LogP 3.78 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(N)=O`
ZINC86040350	0.632	241.4 Da LogP 4.56 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(N)=O`
ZINC8689949	0.632	255.4 Da LogP 4.95 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(N)=O`
ZINC120595	0.629	226.3 Da LogP 3.57 TPSA 29.5	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccccc2)ccc1O`
ZINC2569322	0.629	282.1 Da LogP 4.44 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl`
ZINC5081027	0.629	226.3 Da LogP 3.57 TPSA 29.5	✓ Ro5	✓ Clean	`COc1cc(/C=C\c2ccccc2)ccc1O`
ZINC12358996	0.622	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1ccc(O)c(OC)c1`
ZINC1621053	0.622	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(O)c(OC)c1`
ZINC17255287	0.622	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857743026	0.622	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC1903846672	0.622	208.2 Da LogP 1.59 TPSA 55.8	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(O)c(OC)c1`
ZINC31261437	0.622	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC65299	0.622	298.3 Da LogP 2.75 TPSA 67.4	✓ Ro5	✓ Clean	`CC(=O)NC(NC(C)=O)c1cccc(Oc2ccccc2)c1`
ZINC899824	0.622	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`

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.