Protein profile

KP13_04976

Beta-ketoadipyl-CoA thiolase

Genome: KpKP13

Gene: paaJ AHE44851.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSN7

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Amino acids 401

Annotations 5

Features 26

PDB binders 11

Druggability 0.801

Overview

Basic information about this protein and its source genome.

Accession: KP13_04976
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: paaJ AHE44851.1
Status: annotated
Amino acids: 401
Structure source: AlphaFold + ColabFold

2.3.1.174

GO:0019619 The chemical reactions and pathways resulting in the breakdown of 3,4-dihydroxybenzoate. 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). GO:0033812 Catalysis of the reaction: succinyl-CoA + acetyl-CoA = CoA + 3-oxoadipyl-CoA.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.083
Human E-value: 2.950000000000001e-59
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 47.525
DEG E-value: 3.66e-107
Localization: Cytoplasmic
ColabFold pLDDT: 98.01

Selected Druggability evidence

AlphaFold / UniProt model

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 0.801

Structure A0A0H3GSN7

Pocket Pocket 1

P2Rank 0.781

Structure A0A0H3GSN7

Pocket Pocket 1

ColabFold model

FPocket 0.699 · Pocket 6

P2Rank 0.841 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 118 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

2.3.1.174

Gene Ontology (GO)

GO:0019619 The chemical reactions and pathways resulting in the breakdown of 3,4-dihydroxybenzoate.
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).
GO:0033812 Catalysis of the reaction: succinyl-CoA + acetyl-CoA = CoA + 3-oxoadipyl-CoA.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
1	401	Gene3D	G3DSA:3.40.47.10	-
1	401	InterPro	IPR016039	Thiolase-like
2	401	PANTHER	PTHR18919	ACETYL-COA C-ACYLTRANSFERASE
2	401	NCBIfam	TIGR02430	3-oxoadipyl-CoA thiolase
2	401	InterPro	IPR012793	Beta-ketoadipyl CoA thiolase
1	401	PIRSF	PIRSF000429	Ac-CoA_Ac_transf
1	401	InterPro	IPR002155	Thiolase
382	395	ProSitePatterns	PS00099	Thiolases active site.
382	395	InterPro	IPR020610	Thiolase, active site
3	272	SUPERFAMILY	SSF53901	Thiolase-like
3	272	InterPro	IPR016039	Thiolase-like
347	363	ProSitePatterns	PS00737	Thiolases signature 2.
347	363	InterPro	IPR020613	Thiolase, conserved site
5	269	Pfam	PF00108	Thiolase, N-terminal domain
5	269	InterPro	IPR020616	Thiolase, N-terminal
86	104	ProSitePatterns	PS00098	Thiolases acyl-enzyme intermediate signature.
86	104	InterPro	IPR020615	Thiolase, acyl-enzyme intermediate active site
5	400	CDD	cd00751	thiolase
5	400	InterPro	IPR002155	Thiolase
277	400	Pfam	PF02803	Thiolase, C-terminal domain
277	400	InterPro	IPR020617	Thiolase, C-terminal
6	399	NCBIfam	TIGR01930	acetyl-CoA C-acyltransferase
6	399	InterPro	IPR002155	Thiolase
1	400	FunFam	G3DSA:3.40.47.10:FF:000010	Acetyl-CoA acetyltransferase (Thiolase)
277	400	SUPERFAMILY	SSF53901	Thiolase-like
277	400	InterPro	IPR016039	Thiolase-like

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GSN7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04976	ColabFold	—	—	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
1				0.801

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				14.28	0.718

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
6				0.699
8				0.302

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				17.27	0.8

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
168	1OU6	P07097	388.5 Da LogP 0.15 TPSA 131.0	✓ Ro5	✓ Clean	`CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C…`
3G6	4UBT	I6XHI4	344.5 Da LogP 4.86 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC…`
5UG	5F38	P76461	438.3 Da LogP -0.85 TPSA 191.7	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)…`
CAA	1M1O	P07097	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…`
COZ	5F38	P76461	767.5 Da LogP -1.67 TPSA 346.6	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
DNO	2WKU	P07097	180.2 Da LogP -3.38 TPSA 118.2	✓ Ro5	✓ Clean	`C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O`
DTT	4C2K	P42765	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
O8Y	6PCC	Q88N39	100.2 Da LogP 1.77 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC=O`
OPI	2VU1	P07097	346.4 Da LogP -0.42 TPSA 125.0	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O`
OYA	6PCD	Q88N39	128.2 Da LogP 2.55 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCC=O`
PN5	2VU2	P07097	362.5 Da LogP 0.52 TPSA 104.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)OCC(C)(C)[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
ZINC4403984	1.000	344.5 Da LogP 4.86 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)…`
ZINC5763280	1.000	344.5 Da LogP 4.86 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C…`
ZINC100056793	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC100056796	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC12953159	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC12953162	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO`
ZINC12953168	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC13522675	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC13522684	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC4353166	0.950	240.2 Da LogP -4.66 TPSA 158.7	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O…`
ZINC4353167	0.950	240.2 Da LogP -4.66 TPSA 158.7	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O…`
ZINC4353168	0.950	240.2 Da LogP -4.66 TPSA 158.7	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)…`
ZINC4353169	0.950	240.2 Da LogP -4.66 TPSA 158.7	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)…`
ZINC4353180	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O…`
ZINC4353181	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)…`
ZINC4353182	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)…`
ZINC95884213	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC9915770	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC9915771	0.950	210.2 Da LogP -4.02 TPSA 138.5	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC1693894	0.938	212.4 Da LogP 4.89 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC=O`
ZINC13542964	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@…`
ZINC253497962	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C…`
ZINC253497963	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@…`
ZINC2539736	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C…`
ZINC36323232	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C…`
ZINC3875971	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]…`
ZINC4096295	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@…`
ZINC968170	0.796	316.5 Da LogP 4.52 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@…`
ZINC43061660	0.789	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC=O`
ZINC43061664	0.789	210.4 Da LogP 4.66 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCC=O`
ZINC13540558	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@…`
ZINC1848438168	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C…`
ZINC1848438169	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@H](CO)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC256518048	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C…`
ZINC257359313	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC257359314	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC257359315	0.750	330.5 Da LogP 4.76 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C…`
ZINC13759936	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC1700147	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@H](C=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[…`
ZINC2042904	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@H](C=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC…`
ZINC255004289	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@H](C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[…`
ZINC255004290	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@H](C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC255004291	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@H](C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[…`
ZINC36323209	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@H](C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC…`
ZINC4416476	0.731	328.5 Da LogP 4.97 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C…`
ZINC245224552	0.706	316.4 Da LogP 4.22 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC253618174	0.706	316.4 Da LogP 4.22 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H…`
ZINC253648944	0.706	316.4 Da LogP 4.22 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC32911458	0.706	316.4 Da LogP 4.22 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC3927796	0.706	316.4 Da LogP 4.22 TPSA 54.4	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[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.