Protein profile

KP13_01741

3-ketoacyl-CoA thiolase

Genome: KpKP13

Gene: AHE46956.1 fadA Structure source: AlphaFold + ColabFold UniProt A0A0H3GH83
Export view
Amino acids 387
Annotations 9
Features 30
PDB binders 11
Druggability 0.843

Overview

Basic information about this protein and its source genome.

Accession
KP13_01741
Assembly
Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene
AHE46956.1 fadA
Status
annotated
Amino acids
387
Structure source
AlphaFold + ColabFold
EC
2.3.1.16
GO
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor). GO:0016042 The chemical reactions and pathways resulting in the breakdown of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis. GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor). GO:0003988 Catalysis of the reaction: acyl-CoA + acetyl-CoA = CoA + 3-oxoacyl-CoA.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
45.223
Human E-value
5.85e-71
Gut microbiome off-target
hit
Essential (DEG)
Y
DEG identity (%)
64.323
DEG E-value
0.0
Localization
Cytoplasmic
ColabFold pLDDT
97.13

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 0.843
Structure A0A0H3GH83
Pocket Pocket 10
P2Rank 0.808
Structure A0A0H3GH83
Pocket Pocket 1
ColabFold model
FPocket 0.932 · Pocket 2
P2Rank 0.822 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 142 / 4744 genomes with a hit
Normalized 0.03

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

1

Gene Ontology (GO)

8
  • GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
  • GO:0016042 The chemical reactions and pathways resulting in the breakdown of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.
  • GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
  • GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.
  • GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).
  • GO:0003988 Catalysis of the reaction: acyl-CoA + acetyl-CoA = CoA + 3-oxoacyl-CoA.
  • GO:0006635 A fatty acid oxidation process that results in the complete oxidation of a long-chain fatty acid. Fatty acid beta-oxidation begins with the addition of coenzyme A to a fatty acid, and occurs by successive cycles of reactions during each of which the fatty acid is shortened by a two-carbon fragment removed as acetyl coenzyme A; the cycle continues until only two or three carbons remain (as acetyl-CoA or propionyl-CoA respectively).
  • GO:0010124 The chemical reactions and pathways resulting in the breakdown of phenylacetate.

Sequence Features

Domain/signature hits from InterPro and related databases.

30 records
Show feature table
Start End DB Term Name
1 387 PIRSF PIRSF000429 Ac-CoA_Ac_transf
1 387 InterPro IPR002155 Thiolase
262 386 SUPERFAMILY SSF53901 Thiolase-like
262 386 InterPro IPR016039 Thiolase-like
4 267 Gene3D G3DSA:3.40.47.10 -
4 267 InterPro IPR016039 Thiolase-like
87 105 ProSitePatterns PS00098 Thiolases acyl-enzyme intermediate signature.
87 105 InterPro IPR020615 Thiolase, acyl-enzyme intermediate active site
127 381 Gene3D G3DSA:3.40.47.10 -
127 381 InterPro IPR016039 Thiolase-like
1 387 Hamap MF_01620 3-ketoacyl-CoA thiolase [fadA].
1 387 InterPro IPR012805 Acetyl-CoA C-acyltransferase FadA
3 387 NCBIfam TIGR02445 acetyl-CoA C-acyltransferase FadA
3 387 InterPro IPR012805 Acetyl-CoA C-acyltransferase FadA
5 386 CDD cd00751 thiolase
5 386 InterPro IPR002155 Thiolase
6 385 NCBIfam TIGR01930 acetyl-CoA C-acyltransferase
6 385 InterPro IPR002155 Thiolase
2 387 PANTHER PTHR43853 3-KETOACYL-COA THIOLASE, PEROXISOMAL
261 386 Pfam PF02803 Thiolase, C-terminal domain
261 386 InterPro IPR020617 Thiolase, C-terminal
368 381 ProSitePatterns PS00099 Thiolases active site.
368 381 InterPro IPR020610 Thiolase, active site
1 386 FunFam G3DSA:3.40.47.10:FF:000010 Acetyl-CoA acetyltransferase (Thiolase)
333 349 ProSitePatterns PS00737 Thiolases signature 2.
333 349 InterPro IPR020613 Thiolase, conserved site
1 259 SUPERFAMILY SSF53901 Thiolase-like
1 259 InterPro IPR016039 Thiolase-like
4 254 Pfam PF00108 Thiolase, N-terminal domain
4 254 InterPro IPR020616 Thiolase, N-terminal

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

3D visualization script Full viewer

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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_A0A0H3GH83
AlphaFold — — full sequence — Viewing
ColabFold KP13_01741
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
10 0.843
17 0.394

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 17.18 0.797
2 3.01 0.099
3 0.93 0.004

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

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.

Show only:
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…
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
NH4
6ARE
Q4WCL5 18.0 Da LogP 0.38 TPSA 36.5 ✓ Ro5 ✓ Clean [NH4+]
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

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.