Protein profile

PA1618

esterase

Genome: NC_002516.2

Gene: PA1618 Structure source: Experimental + AlphaFold UniProt Q9I3A4

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Amino acids 145

Annotations 3

Features 9

PDB binders 9

Druggability 0.697

Overview

Basic information about this protein and its source genome.

Accession: PA1618
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1618
Status: annotated
Amino acids: 145
Structure source: Experimental + AlphaFold

3.1.2.-

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0061522 Catalysis of the reaction 1,4-dihydroxy-2-naphthoyl-CoA + H2O = 1,4-dihydroxy-2-naphthoate + CoA + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

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 0.697

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSLWRQTPDLEQLNASQKNSIGDLLGIRFEAFDDESLTASMPVDSRTHQPFGLLHGGASVVLAESLGSMASYLCVDTSQYYCVGLEVNANHLRGLRSGRVTAVARAIHLGRTTHVWDIRLSGDDGKPSCIARLTMAVVPLAGRAG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

3.1.2.-

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0061522 Catalysis of the reaction 1,4-dihydroxy-2-naphthoyl-CoA + H2O = 1,4-dihydroxy-2-naphthoate + CoA + H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
1	144	Gene3D	G3DSA:3.10.129.10	Hotdog Thioesterase
13	139	SUPERFAMILY	SSF54637	Thioesterase/thiol ester dehydrase-isomerase
13	139	InterPro	IPR029069	HotDog domain superfamily
51	126	Pfam	PF03061	Thioesterase superfamily
51	126	InterPro	IPR006683	Thioesterase domain
23	136	NCBIfam	TIGR00369	hotdog fold thioesterase
23	136	InterPro	IPR003736	Phenylacetic acid degradation-related domain
24	137	CDD	cd03443	PaaI_thioesterase
7	136	PANTHER	PTHR43240	1,4-DIHYDROXY-2-NAPHTHOYL-COA THIOESTERASE 1

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

5 + 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 4QD8	X-ray	1.62 Å	A,B,C,D,E,F	99.3% 1-144	PDBe RCSB PDBj File	Viewing
PDB 4QD9	X-ray	1.77 Å	A,B,C,D,E,F	99.3% 1-144	PDBe RCSB PDBj File	Loaded
PDB 4QDB	X-ray	2.02 Å	A,B,C,D,E,F	99.3% 1-144	PDBe RCSB PDBj File	Loaded
PDB 4QDA	X-ray	2.30 Å	A,B,C,D,E,F	99.3% 1-144	PDBe RCSB PDBj File	Loaded
PDB 4QD7	X-ray	1.76 Å	A,B,C,D,E,F	98.6% 2-144	PDBe RCSB PDBj File	Loaded
AlphaFold PA1618	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
2				0.697
1				0.246

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				1.61	0.026

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				0.884

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.

59 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0FQ	4QD8 1.62 Å Open crystal	885.7 Da LogP 0.02 TPSA 363.6	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…`
31B	4QD9 1.77 Å Open crystal	775.6 Da LogP -0.79 TPSA 337.2	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C…`

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
4CA	1Q4U	Q04416	873.7 Da LogP 0.04 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…`
4CO	1Q4T	Q04416	901.7 Da LogP -0.27 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…`
5NE	5HMC	B4XYA6	186.2 Da LogP 2.85 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cccc2c1cccc2C(=O)O`
HFQ	4K4D	P0A8Y8	917.7 Da LogP -0.57 TPSA 404.1	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…`
MLI	4K4D	P0A8Y8	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PHB	1Q4S	Q04416	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)O`
UOQ	4K4B	P77781	935.8 Da LogP 1.85 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)C…`

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
ZINC389804	0.842	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(O)cc2)cc1`
ZINC45070868	0.739	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(C(=O)O)cccc12`
ZINC33246180	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(O)cc2)cc1`
ZINC3896282	0.727	242.2 Da LogP 3.51 TPSA 82.2	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1`
ZINC392302	0.727	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(O)cc2)cc1`
ZINC289893	0.696	278.3 Da LogP 1.92 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC114185151	0.667	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC2924369	0.667	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccc(O)cc1`
ZINC3156317	0.640	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccc(O)cc2)cc1`
ZINC4903179	0.640	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccc(O)cc2)cc1`
ZINC34454555	0.633	200.2 Da LogP 2.93 TPSA 26.3	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c(C)cccc12`
ZINC134079	0.632	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.632	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.632	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC28449	0.632	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(O)cc1`
ZINC3147211	0.632	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC332365	0.632	318.3 Da LogP 3.56 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1ccc(C(=O)c2ccc(O)cc2)cc1`
ZINC1713131	0.630	270.3 Da LogP 3.37 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1-c1c(C)cccc1C(=O)O`
ZINC75618817	0.625	210.2 Da LogP 1.16 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1OCC(=O)O`
ZINC1705144	0.619	226.2 Da LogP 2.46 TPSA 54.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)cc1)c1ccccc1`
ZINC404239	0.607	262.0 Da LogP 2.30 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1I`
ZINC108270626	0.600	200.2 Da LogP 3.10 TPSA 37.3	✓ Ro5	✓ Clean	`CCc1cccc2c(C(=O)O)cccc12`
ZINC141610950	0.600	230.2 Da LogP 2.32 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)c1cccc2c(C(=O)O)cccc12`
ZINC389564	0.600	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)O)c2ccccc12`
ZINC958718003	0.600	229.2 Da LogP 1.90 TPSA 66.4	✓ Ro5	✓ Clean	`CNC(=O)c1cccc2c(C(=O)O)cccc12`
ZINC6338454	0.593	268.3 Da LogP 2.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1`
ZINC37729611	0.588	242.3 Da LogP 3.27 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1OCc1ccccc1`
ZINC952985963	0.588	250.3 Da LogP 4.31 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1ccc2c(C(=O)O)cc3c(C)cccc3c2c1`
ZINC34370957	0.586	298.1 Da LogP 3.14 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(I)cccc12`
ZINC404236	0.586	215.0 Da LogP 2.46 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)O)c1Br`
ZINC531346	0.586	206.6 Da LogP 3.19 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(Cl)cccc12`
ZINC74123	0.586	251.1 Da LogP 3.30 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(Br)cccc12`
ZINC65340137	0.583	258.2 Da LogP 2.46 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)cc(-c2ccc(O)cc2)c1`
ZINC34568728	0.581	202.2 Da LogP 2.55 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc2c(C(=O)O)cccc12`
ZINC167246	0.571	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC288837	0.571	260.2 Da LogP 1.93 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)cccc12`
ZINC3269660	0.571	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580	0.571	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063	0.571	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC1601954	0.567	200.2 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cccc2c(CC(=O)O)cccc12`
ZINC71256871	0.567	248.3 Da LogP 4.21 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(-c3ccccc3)cccc12`
ZINC114966203	0.552	214.2 Da LogP 2.74 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)O)c2ccccc12`
ZINC5234593	0.552	293.3 Da LogP 1.89 TPSA 103.7	✓ Ro5	Alert	`O=C(O)c1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1`
ZINC1871910	0.548	222.2 Da LogP 3.69 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c1ccc1ccccc12`
ZINC70679886	0.548	214.2 Da LogP 2.42 TPSA 54.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)C(=O)O)c2ccccc12`
ZINC13375284	0.545	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1`
ZINC1857524265	0.545	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1`
ZINC2504355	0.545	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC4309722	0.545	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC59301968	0.545	394.3 Da LogP 2.54 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)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.