Protein profile

PA1021

enoyl-CoA hydratase

Genome: NC_002516.2

Gene: PA1021 Structure source: AlphaFold UniProt Q9I4V3

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Amino acids 253

Annotations 1

Features 9

PDB binders 13

Druggability 0.808

Overview

Basic information about this protein and its source genome.

Accession: PA1021
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1021
Status: annotated
Amino acids: 253
Structure source: AlphaFold

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.788
Human E-value: 8.29e-14
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 0.808

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:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
7	196	CDD	cd06558	crotonase-like
2	208	Gene3D	G3DSA:3.90.226.10	-
3	252	PANTHER	PTHR43459	ENOYL-COA HYDRATASE
8	252	Pfam	PF00378	Enoyl-CoA hydratase/isomerase
8	252	InterPro	IPR001753	Enoyl-CoA hydratase/isomerase
4	252	SUPERFAMILY	SSF52096	ClpP/crotonase
4	252	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
209	253	Gene3D	G3DSA:1.10.12.10	-
209	253	InterPro	IPR014748	Enoyl-CoA hydratase, C-terminal

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 PA1021	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				0.808

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.

64 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
5F9	5DTW	P9WNP1	1062.1 Da LogP 5.71 TPSA 363.6	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](…`
5FF	5DU4	P9WNP1	458.5 Da LogP 5.04 TPSA 68.2	1 viol.	✓ Clean	`CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc…`
5FK	5DU8	P9WNP1	447.4 Da LogP 4.57 TPSA 71.8	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc…`
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]([…`
G51	5DUC	P9WNP1	472.5 Da LogP 4.76 TPSA 77.4	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc…`
G59	5DU6	P9WNP1	392.5 Da LogP 4.63 TPSA 59.0	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc…`
G7A	5DUF	P9WNP1	339.3 Da LogP 3.80 TPSA 67.2	✓ Ro5	✓ Clean	`CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(…`
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-]`
MLT	4OLQ	Q0C365	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=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…`

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`
ZINC12849277	1.000	472.5 Da LogP 4.76 TPSA 77.4	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC12849282	1.000	472.5 Da LogP 4.76 TPSA 77.4	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cc…`
ZINC142617072	1.000	447.4 Da LogP 4.57 TPSA 71.8	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC142781155	1.000	339.3 Da LogP 3.80 TPSA 67.2	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)O)c3N…`
ZINC142782028	1.000	339.3 Da LogP 3.80 TPSA 67.2	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)O)c3N…`
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`
ZINC9435378	1.000	472.5 Da LogP 4.76 TPSA 77.4	✓ Ro5	✓ Clean	`CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4…`
ZINC9435381	1.000	472.5 Da LogP 4.76 TPSA 77.4	✓ Ro5	✓ Clean	`CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC674392	0.930	460.5 Da LogP 4.49 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)cc2)C[C…`
ZINC674394	0.930	460.5 Da LogP 4.49 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)cc2)C[C…`
ZINC674396	0.930	460.5 Da LogP 4.49 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)cc2)C[C@…`
ZINC674398	0.930	460.5 Da LogP 4.49 TPSA 77.4	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)cc2)C[C@…`
ZINC674600	0.883	448.4 Da LogP 4.62 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@…`
ZINC674601	0.883	448.4 Da LogP 4.62 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(F)cc2)C[C@…`
ZINC674604	0.883	448.4 Da LogP 4.62 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@H…`
ZINC674605	0.883	448.4 Da LogP 4.62 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(F)cc2)C[C@@…`
ZINC12847831	0.877	462.4 Da LogP 4.34 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccc(F)cc…`
ZINC12847838	0.877	462.4 Da LogP 4.34 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccc(F)c…`
ZINC13608276	0.877	462.4 Da LogP 4.34 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccc(F)cc…`
ZINC9410599	0.877	462.4 Da LogP 4.34 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccc(F)c…`
ZINC12850580	0.869	444.5 Da LogP 4.79 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@@…`
ZINC12850585	0.869	444.5 Da LogP 4.79 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(C)cc2)C[C@H…`
ZINC12850590	0.869	444.5 Da LogP 4.79 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@…`
ZINC12850595	0.869	444.5 Da LogP 4.79 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@…`
ZINC12847958	0.853	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4…`
ZINC12847966	0.853	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC12847974	0.853	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC12847982	0.853	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cc…`
ZINC673794	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3…`
ZINC673795	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]…`
ZINC673797	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C…`
ZINC673799	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3…`
ZINC674785	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC674788	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4…`
ZINC674790	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cc…`
ZINC674793	0.852	430.4 Da LogP 4.48 TPSA 68.2	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c…`
ZINC1060653	0.848	444.4 Da LogP 4.20 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccccc1)…`
ZINC1060655	0.848	444.4 Da LogP 4.20 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C…`
ZINC1060656	0.848	444.4 Da LogP 4.20 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccccc1)…`
ZINC1060658	0.848	444.4 Da LogP 4.20 TPSA 77.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccccc1)C…`
ZINC674304	0.800	490.5 Da LogP 4.50 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2…`
ZINC674307	0.800	490.5 Da LogP 4.50 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)…`
ZINC866762	0.800	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc4c(c2)OCO4)…`
ZINC866763	0.800	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc4c(c2)OCO4)…`
ZINC866765	0.800	474.4 Da LogP 4.21 TPSA 86.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C…`

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.