Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA1016
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1016
Status: annotated
Amino acids: 383
Structure source: AlphaFold

GO

GO:0003988 Catalysis of the reaction: acyl-CoA + acetyl-CoA = CoA + 3-oxoacyl-CoA. GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor). GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.0
Human E-value: 8.95e-26
Gut microbiome off-target: hit
Essential (DEG): N
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 0.693

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSAAIRGKTAIVGIGSAGVGEAPGYSAIELLGQASLKAIADAGLKLSDIDAIFAATSSHAFPTLSVAEYLGIRPKFVDGTNIGGSSFELHLLQATLALEAGLCDAALICYGSNQRTAGGRLVSMSEPQWHETPYKPRHPITAYALAASRHMHQYGTTREQLAEVAVSARQWANLNPEAFARGPLSVDDVLAARMVSDPLSAADCCLVTDGGGACVVVRAERARDLPNAPVYFLGAAGAQWHRSIVSMPDLTVTAASESAPRAMQMAGVRHADIDLVMLYDAFTINTLLFLEDLGFCAKGEGGPFVQGGRIAPGGELAVNTNGGGLSCVHPGMYGMFLIIEAVTQLRRQAGERQLAKADVALLHGNGGTLSSQVTALLGTGDTL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

3

GO:0003988 Catalysis of the reaction: acyl-CoA + acetyl-CoA = CoA + 3-oxoacyl-CoA.
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
3	375	PIRSF	PIRSF000429	Ac-CoA_Ac_transf
3	375	InterPro	IPR002155	Thiolase
250	358	Pfam	PF02803	Thiolase, C-terminal domain
250	358	InterPro	IPR020617	Thiolase, C-terminal
8	224	SUPERFAMILY	SSF53901	Thiolase-like
8	224	InterPro	IPR016039	Thiolase-like
6	377	PANTHER	PTHR42870	ACETYL-COA C-ACETYLTRANSFERASE
248	369	SUPERFAMILY	SSF53901	Thiolase-like
248	369	InterPro	IPR016039	Thiolase-like
3	379	Gene3D	G3DSA:3.40.47.10	-
3	379	InterPro	IPR016039	Thiolase-like
12	376	CDD	cd00829	SCP-x_thiolase

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 PA1016	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				0.693
5				0.608

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.

24 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
13X	5MG5	Q4K420	126.1 Da LogP 0.80 TPSA 60.7	✓ Ro5	✓ Clean	`c1c(cc(cc1O)O)O`
CAA	5AB6	C9ZUV7	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…`

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
ZINC32257086	0.615	236.0 Da LogP 1.70 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1cc(O)cc(I)c1`
ZINC12501123	0.540	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC4228234	0.540	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC79671662	0.540	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC79671663	0.540	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC5707041	0.538	250.2 Da LogP 1.59 TPSA 121.4	1 viol.	✓ Clean	`Oc1cc(O)c(-c2c(O)cc(O)cc2O)c(O)c1`
ZINC12360002	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC13377095	0.500	202.2 Da LogP 2.47 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(-c2cc(O)cc(O)c2)cc1`
ZINC14989333	0.500	251.9 Da LogP 2.92 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cc(Br)cc(Br)c1`
ZINC16546165	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC27646236	0.500	278.3 Da LogP 4.14 TPSA 60.7	✓ Ro5	✓ Clean	`Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1`
ZINC31977053	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC34574148	0.500	345.9 Da LogP 2.60 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cc(I)cc(I)c1`
ZINC4023085	0.500	234.2 Da LogP 1.88 TPSA 101.2	✓ Ro5	✓ Clean	`Oc1cc(O)cc(-c2c(O)cc(O)cc2O)c1`
ZINC4806433	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.500	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`

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.

PA1016