Protein profile

PA2890

isohexenylglutaconyl-CoA hydratase

Genome: NC_002516.2

Gene: atuE PA2890 Structure source: Experimental + AlphaFold UniProt Q9HZV7

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Amino acids 264

Annotations 2

Features 11

PDB binders 10

Druggability 0.793

Overview

Basic information about this protein and its source genome.

Accession: PA2890
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: atuE PA2890
Status: annotated
Amino acids: 264
Structure source: Experimental + AlphaFold

GO:0004490 Catalysis of the reaction: (S)-3-hydroxy-3-methylglutaryl-CoA = trans-3-methylglutaconyl-CoA + H2O. GO:0046247 The chemical reactions and pathways resulting in the breakdown of terpenes, any of a large group of hydrocarbons made up of isoprene units.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.375
Human E-value: 2.1e-13
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.793

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004490 Catalysis of the reaction: (S)-3-hydroxy-3-methylglutaryl-CoA = trans-3-methylglutaconyl-CoA + H2O.
GO:0046247 The chemical reactions and pathways resulting in the breakdown of terpenes, any of a large group of hydrocarbons made up of isoprene units.

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
5	263	SUPERFAMILY	SSF52096	ClpP/crotonase
5	263	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
15	264	Pfam	PF00378	Enoyl-CoA hydratase/isomerase
15	264	InterPro	IPR001753	Enoyl-CoA hydratase/isomerase
183	203	Coils	Coil	Coil
9	204	CDD	cd06558	crotonase-like
1	207	Gene3D	G3DSA:3.90.226.10	-
208	264	Gene3D	G3DSA:1.10.12.10	-
208	264	InterPro	IPR014748	Enoyl-CoA hydratase, C-terminal
1	204	FunFam	G3DSA:3.90.226.10:FF:000066	Enoyl-CoA hydratase
7	264	PANTHER	PTHR42964	ENOYL-COA HYDRATASE

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

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 4ZU2	X-ray	2.15 Å	A,B,C	100.0% 1-264	PDBe RCSB PDBj File	Viewing
AlphaFold PA2890	AlphaFold	—	—	full sequence	—	Loaded

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				0.793
9				0.23

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				21.68	0.873

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
8				0.538
1				0.441
3				0.215

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
1HA	4I42	P0ABU0	937.7 Da LogP 0.84 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
2NE	4I4Z	P73495	887.6 Da LogP -0.32 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
BTB	4I42	P0ABU0	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
CAA	2UZF	Q5HH38	851.6 Da LogP -1.36 TPSA 380.7	3 viol.	✓ Clean	`CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
HIU	3BPT	Q6NVY1	104.1 Da LogP -0.30 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](CO)C(=O)O`
MLI	3T89	P0ABU0	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
QUE	3BPT	Q6NVY1	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`
S0N	3T88	P0ABU0	954.7 Da LogP -1.12 TPSA 430.0	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](…`
SIN	4ELW	P0ABU0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TLA	4K29	A7IKN6	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3818350	Q6NVY1	—	310.3 Da LogP 2.06 TPSA 121.0	✓ Ro5	Alert	`CCN1C(=O)S/C(=C/c2cc(O)c(O)c([N+](=O)[O-])c2)C1…`
CHEMBL3819488	Q6NVY1	—	1104.3 Da LogP 4.79 TPSA 355.0	3 viol.	Alert	`CN(Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1…`
TCW	Q6NVY1	—	273.2 Da LogP 2.55 TPSA 100.7	✓ Ro5	Alert	`Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC35342789	1.000	273.2 Da LogP 2.55 TPSA 100.7	✓ Ro5	Alert	`Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1`
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`
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`
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`
ZINC13897164	0.765	324.3 Da LogP 2.37 TPSA 110.0	✓ Ro5	✓ Clean	`CCN1C(=O)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C…`
ZINC230546545	0.757	303.2 Da LogP 1.94 TPSA 138.0	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)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`
ZINC13940384	0.755	294.3 Da LogP 2.36 TPSA 100.8	✓ Ro5	✓ Clean	`CCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O`
ZINC36127408	0.750	338.3 Da LogP 2.76 TPSA 110.0	✓ Ro5	✓ Clean	`CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc([N+](=O)[O-])c…`
ZINC3875620	0.738	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1`
ZINC517261	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	✓ Clean	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O`
ZINC5998785	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12`
ZINC6484604	0.721	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O`
ZINC120273	0.718	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC5784821	0.718	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12`
ZINC77303491	0.707	287.3 Da LogP 2.85 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O`
ZINC230546486	0.700	289.2 Da LogP 1.73 TPSA 120.9	✓ Ro5	Alert	`O=C(c1ccc(CO)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1`
ZINC5998596	0.698	316.3 Da LogP 2.29 TPSA 120.4	✓ Ro5	Alert	`COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC6018683	0.682	330.3 Da LogP 2.59 TPSA 109.4	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1OC`
ZINC4695150	0.680	292.3 Da LogP 2.96 TPSA 80.5	✓ Ro5	✓ Clean	`CCN1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O`
ZINC14436449	0.675	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12`
ZINC584641356	0.674	338.2 Da LogP 3.60 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)cc(O)c12`
ZINC6411540	0.674	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1`
ZINC200570065	0.674	382.3 Da LogP 1.46 TPSA 174.7	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OS(=O)(=O)…`
ZINC3881558	0.667	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12`
ZINC39111	0.659	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12`
ZINC456993	0.658	255.3 Da LogP 3.44 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1`
ZINC1396286	0.654	312.7 Da LogP 3.30 TPSA 80.5	✓ Ro5	✓ Clean	`CCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O`
ZINC1532699	0.652	382.3 Da LogP 1.46 TPSA 174.7	✓ Ro5	Alert	`O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(…`
ZINC13838618	0.651	332.3 Da LogP 2.00 TPSA 140.6	✓ Ro5	✓ Clean	`COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O`
ZINC14644239	0.650	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12`
ZINC6095498	0.650	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	✓ Clean	`O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12`
ZINC13130924	0.646	354.4 Da LogP 3.79 TPSA 111.1	✓ Ro5	✓ Clean	`CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O`
ZINC15010482	0.642	308.3 Da LogP 2.75 TPSA 100.8	✓ Ro5	✓ Clean	`CCCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O`
ZINC6483599	0.636	332.3 Da LogP 2.00 TPSA 140.6	✓ Ro5	Alert	`COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O`
ZINC6525297	0.634	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12`
ZINC226293240	0.632	255.3 Da LogP 3.44 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1`
ZINC366922	0.625	275.7 Da LogP 3.79 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1`
ZINC436435	0.625	320.1 Da LogP 3.90 TPSA 60.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1`
ZINC96031231	0.625	256.3 Da LogP 2.72 TPSA 86.2	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1`

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.