Protein profile

PA3753

hypothetical protein

Genome: NC_002516.2

Gene: PA3753 Structure source: AlphaFold UniProt P40882

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Amino acids 174

Annotations 2

Features 8

PDB binders 11

Druggability 0.569

Overview

Basic information about this protein and its source genome.

Accession: PA3753
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3753
Status: annotated
Amino acids: 174
Structure source: AlphaFold

GO:0016289 Catalysis of the reaction: an acyl-CoA + H2O = a carboxylate + CoA + H+. GO:0009437 The chemical reactions and pathways involving carnitine (hydroxy-trimethyl aminobutyric acid), a compound that participates in the transfer of acyl groups across the inner mitochondrial membrane.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 23.75
Human E-value: 8.7e-09
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 0.569

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:0016289 Catalysis of the reaction: an acyl-CoA + H2O = a carboxylate + CoA + H+.
GO:0009437 The chemical reactions and pathways involving carnitine (hydroxy-trimethyl aminobutyric acid), a compound that participates in the transfer of acyl groups across the inner mitochondrial membrane.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
8	168	PANTHER	PTHR13061	DYNACTIN SUBUNIT P25
11	163	CDD	cd04645	LbH_gamma_CA_like
11	163	InterPro	IPR047324	Gamma carbonic anhydrase-like
4	167	SUPERFAMILY	SSF51161	Trimeric LpxA-like enzymes
4	167	InterPro	IPR011004	Trimeric LpxA-like superfamily
87	120	Pfam	PF00132	Bacterial transferase hexapeptide (six repeats)
87	120	InterPro	IPR001451	Hexapeptide repeat
3	171	Gene3D	G3DSA:2.160.10.10	Hexapeptide repeat proteins

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 PA3753	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				0.569
4				0.277

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.

61 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
1F7	4IHF	P21645	584.7 Da LogP 3.04 TPSA 182.5	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C…`
FTT	4IHG	P21645	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)O)O`
O3V	6P84	P21645	389.5 Da LogP 5.01 TPSA 68.0	1 viol.	✓ Clean	`CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)…`
O3Y	6P83	P21645	417.9 Da LogP 5.60 TPSA 68.0	1 viol.	✓ Clean	`CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(…`
O4D	6P8A	P21645	396.5 Da LogP 1.68 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C`
O4G	6P88	P21645	364.4 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccco2)NC(=O)c3ccc4c(c3)OCCO4`
O4P	6P87	P21645	406.5 Da LogP 4.86 TPSA 54.6	✓ Ro5	✓ Clean	`CN([C@@H](c1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccc…`
O4S	6P86	P21645	474.6 Da LogP 3.51 TPSA 73.0	✓ Ro5	✓ Clean	`CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4CCCC[C@@H]4C2=…`
O4V	6P85	P21645	358.4 Da LogP 2.39 TPSA 100.1	✓ Ro5	✓ Clean	`CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N`
PE5	4N27	Q2YQG1	398.5 Da LogP 0.13 TPSA 94.1	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCOCCO`
PNS	4IHG	P21645	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)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
ZINC100305273	1.000	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC100305277	1.000	286.5 Da LogP 4.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC100500540	1.000	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC100500548	1.000	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC100500553	1.000	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC15835555	1.000	406.5 Da LogP 4.86 TPSA 54.6	✓ Ro5	✓ Clean	`COc1ccccc1OCC(=O)N(C)[C@@H](c1cccs1)c1c[nH]c2cc…`
ZINC15835557	1.000	406.5 Da LogP 4.86 TPSA 54.6	✓ Ro5	✓ Clean	`COc1ccccc1OCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccc…`
ZINC16051927	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)O`
ZINC2039068	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC2039069	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC2504625	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)O`
ZINC2558055	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](O)CC(=O)O`
ZINC2558056	1.000	230.3 Da LogP 3.35 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](O)CC(=O)O`
ZINC32838984	1.000	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC32838986	1.000	272.4 Da LogP 4.52 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6817538	1.000	358.4 Da LogP 2.39 TPSA 100.1	✓ Ro5	✓ Clean	`CCOc1ccccc1-n1nnc(S(=O)(=O)c2ccc(C)cc2)c1N`
ZINC754049	1.000	364.4 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCCO2`
ZINC85915165	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)CC(=O)O`
ZINC2858547	0.864	350.3 Da LogP 3.51 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2`
ZINC861606	0.860	364.4 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCCO2`
ZINC8907957	0.844	364.4 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1cccc(NC(=O)c2ccco2)c1`
ZINC8060160	0.800	364.4 Da LogP 3.56 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)c2ccco2)cc1`
ZINC15835570	0.789	406.5 Da LogP 4.86 TPSA 54.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)N(C)[C@@H](c2cccs2)c2c[nH]c3cccc…`
ZINC15835572	0.789	406.5 Da LogP 4.86 TPSA 54.6	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)N(C)[C@H](c2cccs2)c2c[nH]c3ccccc…`
ZINC15835539	0.786	376.5 Da LogP 4.86 TPSA 45.3	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccccc1)[C@@H](c1cccs1)c1c[nH]c2cccc…`
ZINC15835541	0.786	376.5 Da LogP 4.86 TPSA 45.3	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccccc1)[C@H](c1cccs1)c1c[nH]c2ccccc…`
ZINC15835551	0.783	421.5 Da LogP 4.76 TPSA 88.5	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccccc1[N+](=O)[O-])[C@@H](c1cccs1)c…`
ZINC15835553	0.783	421.5 Da LogP 4.76 TPSA 88.5	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccccc1[N+](=O)[O-])[C@H](c1cccs1)c1…`
ZINC31159540	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@@H](O)CC(=O)O`
ZINC31159544	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@@H](O)CC(=O)O`
ZINC31159548	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@H](O)CC(=O)O`
ZINC31159552	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@H](O)CC(=O)O`
ZINC15835543	0.776	394.5 Da LogP 5.00 TPSA 45.3	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccc(F)cc1)[C@@H](c1cccs1)c1c[nH]c2c…`
ZINC15835545	0.776	394.5 Da LogP 5.00 TPSA 45.3	✓ Ro5	✓ Clean	`CN(C(=O)COc1ccc(F)cc1)[C@H](c1cccs1)c1c[nH]c2cc…`
ZINC8610730	0.769	460.6 Da LogP 3.25 TPSA 73.0	✓ Ro5	✓ Clean	`Cc1cccc(CNC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(C(=O)…`
ZINC147022	0.767	245.2 Da LogP 2.30 TPSA 60.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1ccco1`
ZINC11179983	0.765	420.4 Da LogP 3.90 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(NC(=O)c2ccc…`
ZINC809576	0.739	350.3 Da LogP 3.51 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCO2`
ZINC8324629	0.729	378.4 Da LogP 3.95 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(NC(=O)c2ccco2)cc1`
ZINC15835479	0.712	430.5 Da LogP 4.81 TPSA 63.8	✓ Ro5	✓ Clean	`COc1ccc([C@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc…`
ZINC15835481	0.712	430.5 Da LogP 4.81 TPSA 63.8	✓ Ro5	✓ Clean	`COc1ccc([C@@H](c2c[nH]c3ccccc23)N(C)C(=O)COc2cc…`
ZINC2859273	0.712	409.4 Da LogP 3.39 TPSA 101.8	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2c(c1)O…`
ZINC7599071	0.712	378.4 Da LogP 3.86 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1`
ZINC4749328	0.711	312.3 Da LogP 2.67 TPSA 76.7	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC878093	0.711	374.4 Da LogP 3.96 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1)c1ccccc1`
ZINC31773507	0.709	312.4 Da LogP 4.58 TPSA 36.1	✓ Ro5	✓ Clean	`CCCC(=O)N(C)[C@@H](c1cccs1)c1c[nH]c2ccccc12`
ZINC31773509	0.709	312.4 Da LogP 4.58 TPSA 36.1	✓ Ro5	✓ Clean	`CCCC(=O)N(C)[C@H](c1cccs1)c1c[nH]c2ccccc12`
ZINC16430195	0.706	423.5 Da LogP 3.43 TPSA 101.8	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)O…`

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.