Protein profile

VK055_1504

beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabA

Genome: KpATCC43816

Gene: AIK80124.1 fabA Structure source: AlphaFold + ColabFold UniProt A0A0H3GL47
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Amino acids 172
Annotations 8
Features 14
PDB binders 13
Druggability 0.288

Overview

Basic information about this protein and its source genome.

Accession
VK055_1504
Assembly
Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene
AIK80124.1 fabA
Status
annotated
Amino acids
172
Structure source
AlphaFold + ColabFold
EC
4.2.1.59 5.3.3.14
GO
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes. GO:0008693 OBSOLETE. Catalysis of the reaction: (3R)-3-hydroxydecanoyl-[acyl-carrier protein] = 2,3-decenoyl-[acyl-carrier protein] or 3,4-decenoyl-[acyl-carrier protein] + H2O. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0019171 Catalysis of the reaction: a (3R)-hydroxyacyl-[acyl-carrier-protein] = a (2E)-enoyl-[acyl-carrier-protein] + H2O. GO:0034017 Catalysis of the reaction: trans-dec-2-enoyl-[acyl-carrier protein] = cis-dec-3-enoyl-[acyl-carrier protein]. GO:0006636 The chemical reactions and pathways resulting in the formation of an unsaturated fatty acid, any fatty acid containing one or more double bonds between carbon atoms.

Target profile

Computed evidence for target prioritization.

Human off-target
No hit
Human identity (%)
0.0
Gut microbiome off-target
hit
Essential (DEG)
Y
DEG identity (%)
98.256
DEG E-value
5.33e-125
Localization
Cytoplasmic
ColabFold pLDDT
96.99

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 0.288
Structure A0A0H3GL47
Pocket Pocket 5
P2Rank 0.062
Structure A0A0H3GL47
Pocket Pocket 1
ColabFold model
FPocket 0.345 · Pocket 5
P2Rank 0.069 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 186 / 4744 genomes with a hit
Normalized 0.039

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 6 GO

Enzyme Commission (EC)

2

Gene Ontology (GO)

6
  • GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
  • GO:0008693 OBSOLETE. Catalysis of the reaction: (3R)-3-hydroxydecanoyl-[acyl-carrier protein] = 2,3-decenoyl-[acyl-carrier protein] or 3,4-decenoyl-[acyl-carrier protein] + H2O.
  • GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
  • GO:0019171 Catalysis of the reaction: a (3R)-hydroxyacyl-[acyl-carrier-protein] = a (2E)-enoyl-[acyl-carrier-protein] + H2O.
  • GO:0034017 Catalysis of the reaction: trans-dec-2-enoyl-[acyl-carrier protein] = cis-dec-3-enoyl-[acyl-carrier protein].
  • GO:0006636 The chemical reactions and pathways resulting in the formation of an unsaturated fatty acid, any fatty acid containing one or more double bonds between carbon atoms.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records
Show feature table
Start End DB Term Name
29 161 PANTHER PTHR30272 3-HYDROXYACYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE
29 161 InterPro IPR013114 Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ
1 172 FunFam G3DSA:3.10.129.10:FF:000003 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase
2 172 Hamap MF_00405 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase [fabA].
2 172 InterPro IPR010083 Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabA
4 172 NCBIfam TIGR01749 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabA
4 172 InterPro IPR010083 Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabA
29 158 Pfam PF07977 FabA-like domain
29 158 InterPro IPR013114 Beta-hydroxydecanoyl thiol ester dehydrase, FabA/FabZ
27 168 CDD cd01287 FabA
27 168 InterPro IPR010083 Beta-hydroxyacyl-(acyl-carrier-protein) dehydratase FabA
3 169 SUPERFAMILY SSF54637 Thioesterase/thiol ester dehydrase-isomerase
3 169 InterPro IPR029069 HotDog domain superfamily
1 172 Gene3D G3DSA:3.10.129.10 Hotdog Thioesterase

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

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_A0A0H3GL47
AlphaFold — — full sequence — Viewing
ColabFold VK055_1504
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
2 0.065
1 0.013
6 0.012
3 0.0

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 2.62 0.062
2 1.64 0.022

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.

63 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
1R3
4KEH
P0A6Q3 532.6 Da LogP 3.00 TPSA 185.6 2 viol. ✓ Clean CCCCCCCCCS(CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=…
3MQ
4B0J
O33877 181.2 Da LogP 1.90 TPSA 46.3 ✓ Ro5 ✓ Clean c1cc(sc1)c2cc(no2)CO
4JC
7BKA
O33877 185.2 Da LogP 0.90 TPSA 60.2 ✓ Ro5 ✓ Clean CCc1ccc(cc1)S(=O)(=O)N
54F
4B0B
O33877 186.2 Da LogP 2.46 TPSA 48.1 ✓ Ro5 ✓ Clean c1ccnc(c1)Oc2cccc(c2)N
5VO
5F6R
Q8ZG80 206.2 Da LogP 2.51 TPSA 54.4 ✓ Ro5 ✓ Clean c1ccc(cc1)C(=O)CCCCC(=O)O
7SB
4CL6
O33877 274.7 Da LogP 3.33 TPSA 66.7 ✓ Ro5 ✓ Clean c1cc(oc1)c2[nH]nc(n2)NCc3ccc(cc3)Cl
C9H
4B0C
O33877 171.3 Da LogP 2.09 TPSA 41.6 ✓ Ro5 ✓ Clean CCCCCSc1[nH]ncn1
DAC
1MKA
P0A6Q3 271.4 Da LogP 3.30 TPSA 46.2 ✓ Ro5 ✓ Clean CCCCCCC\C=C/C(=O)SCCNC(=O)C
IBK
4B8U
O33877 294.4 Da LogP 2.69 TPSA 64.4 ✓ Ro5 ✓ Clean CC(C)CNC(=O)COCc1cc(on1)c2cccs2
KBP
4B0I
O33877 289.4 Da LogP 2.49 TPSA 66.4 ✓ Ro5 ✓ Clean CCCCCCC[C@H](CC(=O)SCCNC(=O)C)O
TQH
7BHJ
O33877 260.3 Da LogP 3.05 TPSA 66.7 ✓ Ro5 ✓ Clean Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3
TZQ
7BIS
O33877 270.6 Da LogP 3.35 TPSA 59.7 ✓ Ro5 ✓ Clean c1cc(c(cc1OCc2ccc(o2)C(=O)O)Cl)F
U0W
7BK9
O33877 258.3 Da LogP 3.05 TPSA 59.7 ✓ Ro5 ✓ Clean c1cc2c(cc1OCc3ccc(o3)C(=O)O)CCC2

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.