Protein profile

PA0744

enoyl-CoA hydratase

Genome: NC_002516.2

Gene: PA0744 Structure source: AlphaFold UniProt Q9I5I5

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Amino acids 367

Annotations 3

Features 8

PDB binders 9

Druggability 0.674

Overview

Basic information about this protein and its source genome.

Accession: PA0744
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0744
Status: annotated
Amino acids: 367
Structure source: AlphaFold

3.1.2.4

GO:0003860 Catalysis of the reaction: 3-hydroxy-2-methylpropanoyl-CoA + H2O = CoA + 3-hydroxy-2-methylpropanoate. GO:0006574 The chemical reactions and pathways resulting in the breakdown of L-valine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.205
Human E-value: 4.97e-38
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 0.674

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNVLFEERPSLHGFRIGIATLDAEKSLNALSLPMIEALAAKLDAWAEDAGIACVLLRGNGAKAFCAGGDVRKLVDACREQPGEVPALARRFFADEYRLDYRIHTYPKPFICWAHGYVMGGGMGLMQGAGIRIVTPSSRLAMPEIGIGLYPDVGASWFLARLPGRLGLFLGLSAAQMNARDALDLDLADRFLLDDQQDALLAGLVQMNWNESPQVQLHSLLRALEHEARGELPEAQLLPRRPRLDALLDQPDLASAWQALVALRDDADPLLARGAKTLAEGCPMTAHLVWQQIERARYLSLAEVFRLEYAMSLNCTRHPDFAEGVRARLIDRDNAPNWHWPQVESIPQAVIEAHFEPTWEGEHPLAGL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

3.1.2.4

Gene Ontology (GO)

GO:0003860 Catalysis of the reaction: 3-hydroxy-2-methylpropanoyl-CoA + H2O = CoA + 3-hydroxy-2-methylpropanoate.
GO:0006574 The chemical reactions and pathways resulting in the breakdown of L-valine.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
16	354	Pfam	PF16113	Enoyl-CoA hydratase/isomerase
16	354	InterPro	IPR045004	Enoyl-CoA hydratase/isomerase domain
3	357	PANTHER	PTHR43176	3-HYDROXYISOBUTYRYL-COA HYDROLASE-RELATED
3	357	InterPro	IPR032259	Enoyl-CoA hydratase/isomerase, HIBYL-CoA-H type
15	195	CDD	cd06558	crotonase-like
8	362	Gene3D	G3DSA:3.90.226.10	-
15	340	SUPERFAMILY	SSF52096	ClpP/crotonase
15	340	InterPro	IPR029045	ClpP/crotonase-like 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.

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 PA0744	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
2				0.484
12				0.461
1				0.401

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
CAA	1DUB	P14604	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…`
CO8	2DUB	P14604	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
COO	2HW5	P30084	835.6 Da LogP -0.76 TPSA 363.6	3 viol.	✓ Clean	`CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](…`
DAK	1EY3	P14604	940.8 Da LogP 0.44 TPSA 366.9	3 viol.	Alert	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
HIU	3BPT	Q6NVY1	104.1 Da LogP -0.30 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](CO)C(=O)O`
HXC	1MJ3	P14604	865.7 Da LogP 0.25 TPSA 363.6	3 viol.	✓ Clean	`CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@…`
MLI	5JBX	Q1D5Y4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PE8	4OG1	Q2GB23	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)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`

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
DWT	P30084	6.74	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
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`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
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`

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.