Protein target profile

KP13_05000

Lactaldehyde dehydrogenase

Genome: KpKP13 Gene: AHE44825.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A6A8EL89
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Length 506
Pocket druggability 0.986
Direct ligand evidence 0 59 total records
Functional annotation 0 EC 8 GO
Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.99, P2Rank 0.93). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.99. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.93. Review the complete evidence below

Risks to review

Human similarity Top human hit identity: 42.857%. This target also has a predicted binding pocket (FPocket 0.99) — check the ligand evidence before deprioritizing on off-target risk alone. Microbiome similarity 130 of 4744 screened genomes (2.7%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.99) — check the ligand evidence before deprioritizing on off-target risk alone.

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.
Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target
Hit
Human identity (%)
42.857 Lower values reduce human off-target concern.
Human E-value
4.43e-06
Gut microbiome similarity
2.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG)
N
DEG identity (%)
0.0 Higher values support similarity to known essential genes.

Localization

Localization
Cytoplasmic

Structure confidence

ColabFold pLDDT
93.72 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.986
Structure A0A6A8EL89
Pocket Pocket 1
P2Rank 0.933
Structure A0A6A8EL89
Pocket Pocket 1
ColabFold model
FPocket 0.934 · Pocket 1
P2Rank 0.953 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 130 / 4744 genomes with a hit
Prevalence 2.7%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A6A8EL89

Sequence

Primary amino-acid sequence viewer.

MLPNSGLSARYLTKKSPVKYKCTTGAAMTAPVQHLMYIDGQFVSGRGDGWIDVLNPATEALLSRIPDGTAEEARLAIDAAERAQPGWEALPAIERAGWLRKIAAGIRQRADEIAGLIVAEGGKIQQLAAVEVAFTADYLDYMAEWARRYEGEIVQSDRPGENILVFKRALGVTTGILPWNFPFFLIARKLAPALITGNTIVIKPSEFTPNNAIAFAEIVHQVGLPKGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVAAGEKIMAAAAKNITKVCLELGGKAPAIVMDDADLELAVKAVVDSRVINTGQVCNCVERVYVQQGIYDRFVNRLGEAMKAVQFGDPATRDDIAMGPLINAAARDQVAGKVAKAVAQGARVALGGQPLEGKGYFYPPTLLLDVRQEMDIIHEETFGPVLPVVAFSTLDEALAMANDSDYGLTSSIYTRDLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGRHGLNEYLQTQVVYLQA

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

8
  • GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
  • GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
  • GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
  • GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+.
  • GO:0042802 Binding to an identical protein or proteins.
  • GO:0004777 Catalysis of the reaction: succinate semialdehyde + NAD+ + H2O = succinate + NADH + H+.
  • GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
  • GO:0009450 The chemical reactions and pathways resulting in the breakdown of gamma-aminobutyric acid (GABA).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records
Show feature table
Start End DB Term Name
277 284 ProSitePatterns PS00687 Aldehyde dehydrogenases glutamic acid active site.
277 284 InterPro IPR029510 Aldehyde dehydrogenase, glutamic acid active site
51 496 Gene3D G3DSA:3.40.605.10 Aldehyde Dehydrogenase; Chain A, domain 1
51 496 InterPro IPR016162 Aldehyde dehydrogenase, N-terminal
51 287 FunFam G3DSA:3.40.605.10:FF:000022 Aldehyde dehydrogenase A
281 473 FunFam G3DSA:3.40.309.10:FF:000009 Aldehyde dehydrogenase A
281 471 Gene3D G3DSA:3.40.309.10 Aldehyde Dehydrogenase; Chain A, domain 2
281 471 InterPro IPR016163 Aldehyde dehydrogenase, C-terminal
37 504 CDD cd07088 ALDH_LactADH-AldA
32 504 PANTHER PTHR43353 SUCCINATE-SEMIALDEHYDE DEHYDROGENASE, MITOCHONDRIAL
23 504 SUPERFAMILY SSF53720 ALDH-like
23 504 InterPro IPR016161 Aldehyde/histidinol dehydrogenase
305 316 ProSitePatterns PS00070 Aldehyde dehydrogenases cysteine active site.
305 316 InterPro IPR016160 Aldehyde dehydrogenase, cysteine active site
45 502 Pfam PF00171 Aldehyde dehydrogenase family
45 502 InterPro IPR015590 Aldehyde dehydrogenase domain

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1
0.986
Likely same site as P2Rank 2 0.6 Å 22 shared residues 100% of smaller site
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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1
0.933
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Surrounding area
Site 2 P2Rank #2
0.79
Likely same site as FPocket 1 0.6 Å 22 shared residues 100% of smaller site
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Surrounding area
Site 3 P2Rank #3
0.022
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Surrounding area
All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry Method Resolution Chain Coverage Links Status
AlphaFold DB AF_A0A6A8EL89
AlphaFold DB — — full sequence — Viewing
ColabFold KP13_05000
ColabFold — — full sequence — Loaded

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.

59 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 9 records from similar proteins
Structural ligands 9 0 loaded crystals
Measured bioactivity 0 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
0D8 PDB via homolog 75.1 Da · LogP -0.67 · TPSA 46.2 Open detail RCSB PDB
5OZ PDB via homolog Detail RCSB PDB
AE3 PDB via homolog Detail RCSB PDB
B3P PDB via homolog Detail RCSB PDB
BTL PDB via homolog Detail RCSB PDB

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
0D8 RCSB PDB
4V37
P17202 75.1 Da LogP -0.67 TPSA 46.2 ✓ Ro5 ✓ Clean C(CN)CO
5OZ RCSB PDB
5EK6
G7VCG0 72.1 Da LogP 0.84 TPSA 17.1 ✓ Ro5 ✓ Clean CC(C)C=O
AE3 RCSB PDB
4V37
P17202 134.2 Da LogP 0.03 TPSA 38.7 ✓ Ro5 ✓ Clean CCOCCOCCO
B3P RCSB PDB
4QJE
A0A0H2X0S3 282.3 Da LogP -4.01 TPSA 145.4 1 viol. ✓ Clean C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
BTL RCSB PDB
1WNB
P77674 102.2 Da LogP -0.11 TPSA 17.1 ✓ Ro5 ✓ Clean C[N+](C)(C)CC=O
CHT RCSB PDB
4V3F
P17202 104.2 Da LogP -0.32 TPSA 20.2 ✓ Ro5 ✓ Clean C[N+](C)(C)CCO
DXC RCSB PDB
2OPX
P25553 392.6 Da LogP 4.48 TPSA 77.8 ✓ Ro5 ✓ Clean C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…
ETX RCSB PDB
4V3F
P17202 90.1 Da LogP 0.02 TPSA 29.5 ✓ Ro5 ✓ Clean CCOCCO
LAC RCSB PDB
2IMP
P25553 90.1 Da LogP -0.55 TPSA 57.5 ✓ Ro5 ✓ Clean C[C@H](C(=O)O)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.