Protein target profile

VK055_0782

FAD binding domain protein

Genome: KpATCC43816 Gene: AIK79405.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A422Z2Q9
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Length 357
Pocket druggability 0.999
Direct ligand evidence 0 154 total records
Functional annotation 0 EC 1 GO
Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Second pocket predictor agrees P2Rank predicted binding-site probability 0.98. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 100 bioactivity records.

Risks to review

Human similarity Top human hit identity: 50%. This target also has a predicted binding pocket (FPocket 1.00) — check the ligand evidence before deprioritizing on off-target risk alone. Microbiome similarity 2 of 4744 screened genomes (0.0%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 1.00) — check the ligand evidence before deprioritizing on off-target risk alone. Mixed conservation Core/accessory calls are not fully concordant. Best pocket may be a modeling artifact FPocket selected-pocket score 1.00, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.

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 (%)
50.0 Lower values reduce human off-target concern.
Human E-value
2.43e-06
Gut microbiome similarity
0.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

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

Localization

Localization
Cytoplasmic

Structure confidence

ColabFold pLDDT
94.29 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 0.999
Structure A0A422Z2Q9
Pocket Pocket 1
P2Rank 0.985
Structure A0A422Z2Q9
Pocket Pocket 1
ColabFold model
FPocket 0.748 · Pocket 2
P2Rank 0.962 · Pocket 1
Core conservation Accessory gene
Roary accessory
CoreCruncher accessory
Gut microbiome 2 / 4744 genomes with a hit
Prevalence 0.0%

Cross-references

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

Sequence

UniProt A0A422Z2Q9

Chemistry

ChEMBL CHEMBL5271774 ChEMBL CHEMBL2022927 ChEMBL CHEMBL209413 ChEMBL CHEMBL5268306 ChEMBL CHEMBL5269241 ChEMBL CHEMBL5270226 ChEMBL CHEMBL5271570 ChEMBL CHEMBL5272518 ChEMBL CHEMBL5272772 ChEMBL CHEMBL5273835 ChEMBL CHEMBL5275680 ChEMBL CHEMBL5276967 ChEMBL CHEMBL5280524 ChEMBL CHEMBL5282135 ChEMBL CHEMBL5283319 ChEMBL CHEMBL5284012 ChEMBL CHEMBL5284128 ChEMBL CHEMBL5290358 ChEMBL CHEMBL5291452 ChEMBL CHEMBL8706 ChEMBL CHEMBL5270286 ChEMBL CHEMBL3319256 ChEMBL CHEMBL276076 ChEMBL CHEMBL5178014 ChEMBL CHEMBL5196906 ChEMBL CHEMBL1760721 ChEMBL CHEMBL4104691 ChEMBL CHEMBL274029 ChEMBL CHEMBL86304 ChEMBL CHEMBL1760722 ChEMBL CHEMBL274030 ChEMBL CHEMBL4061639 ChEMBL CHEMBL1256153 ChEMBL CHEMBL3415804 ChEMBL CHEMBL274513 ChEMBL CHEMBL1651055 ChEMBL CHEMBL3415795 ChEMBL CHEMBL18966 ChEMBL CHEMBL19004 ChEMBL CHEMBL592976 ChEMBL CHEMBL596453 ChEMBL CHEMBL3319268 ChEMBL CHEMBL3415817 ChEMBL CHEMBL4748517 ChEMBL CHEMBL4757953 ChEMBL CHEMBL4761363 ChEMBL CHEMBL4762228 ChEMBL CHEMBL4787184 ChEMBL CHEMBL4787516 ChEMBL CHEMBL3319269 ChEMBL CHEMBL1482039 ChEMBL CHEMBL18327 ChEMBL CHEMBL17092 ChEMBL CHEMBL18317 ChEMBL CHEMBL3319244 ChEMBL CHEMBL3415783 ChEMBL CHEMBL3319257 ChEMBL CHEMBL3408926 ChEMBL CHEMBL3415611 ChEMBL CHEMBL18042 ChEMBL CHEMBL293004 ChEMBL CHEMBL434261 ChEMBL CHEMBL1760715 ChEMBL CHEMBL3585822 ChEMBL CHEMBL1760713 ChEMBL CHEMBL3415816 ChEMBL CHEMBL3317469 ChEMBL CHEMBL340807 ChEMBL CHEMBL356977 ChEMBL CHEMBL3319247 ChEMBL CHEMBL1258610 ChEMBL CHEMBL1258839 ChEMBL CHEMBL3319246 ChEMBL CHEMBL108697 ChEMBL CHEMBL1257814 ChEMBL CHEMBL4635389 ChEMBL CHEMBL108928 ChEMBL CHEMBL298006 ChEMBL CHEMBL4161420 ChEMBL CHEMBL593763 ChEMBL CHEMBL3094016 ChEMBL CHEMBL5567948 ChEMBL CHEMBL109018 ChEMBL CHEMBL16781 ChEMBL CHEMBL1257932 ChEMBL CHEMBL3415805 ChEMBL CHEMBL142799 ChEMBL CHEMBL146222 ChEMBL CHEMBL1760717 ChEMBL CHEMBL111310 ChEMBL CHEMBL1200904 ChEMBL CHEMBL1645547 ChEMBL CHEMBL145792 ChEMBL CHEMBL17079 ChEMBL CHEMBL3319272 ChEMBL CHEMBL3415798 ChEMBL CHEMBL1760716 ChEMBL CHEMBL488073 ChEMBL CHEMBL1645545 ChEMBL CHEMBL3415793

Sequence

Primary amino-acid sequence viewer.

MMNIEVIIVGGGLSGLYAARLLEKAGINCLLLEGRERMGGRILQANTVEADLGATWFWPSIQPALKQLFRELNIESFSHQERGDMLFERSKDAPSRHPGFVSSPAAARVSGGMSRLPDALLAKLKPERIQTGLQVKHIEQQNGTLNICGSYADGRPFSRQAQHVLLALPPMLAAGINFFPPLPTTLLQAWRNTGTWMAPHAKYVAVYPYNFWHRKGLSGEVRSNIGPMVEIHDVSEPDRMFALFGFIGVPFHERQKIGDAVLRDLCRAQLIRLLGEEAAYPHAEFLKDWAADPFTSTSRDLALPAGHSVPPASANNGSWRNCLTGIASEWSTVFPGYLAGAIDAAAAGVQHIIENKR

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

1
  • 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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

16 records
Show feature table
Start End DB Term Name
4 92 PANTHER PTHR43563 AMINE OXIDASE
2 353 SUPERFAMILY SSF51905 FAD/NAD(P)-binding domain
2 353 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
1 5 Phobius SIGNAL_PEPTIDE_N_REGION N-terminal region of a signal peptide.
1 18 Phobius SIGNAL_PEPTIDE Signal peptide region
8 72 Pfam PF13450 NAD(P)-binding Rossmann-like domain
196 296 SUPERFAMILY SSF54373 FAD-linked reductases, C-terminal domain
6 13 Phobius SIGNAL_PEPTIDE_H_REGION Hydrophobic region of a signal peptide.
2 94 Gene3D G3DSA:3.50.50.60 -
2 94 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
19 357 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
14 18 Phobius SIGNAL_PEPTIDE_C_REGION C-terminal region of a signal peptide.
97 357 Gene3D G3DSA:3.50.50.60 -
97 357 InterPro IPR036188 FAD/NAD(P)-binding domain superfamily
108 353 Pfam PF01593 Flavin containing amine oxidoreductase
108 353 InterPro IPR002937 Amine oxidase

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
0.999
Likely same site as P2Rank 1 0.7 Å 48 shared residues 96% of smaller site
Unusual size
Show in viewer
Surrounding area

Binding pockets · P2Rank

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

Site 1 P2Rank #1
0.985
Likely same site as FPocket 1 0.7 Å 48 shared residues 96% of smaller site
Show in viewer
Surrounding area
Site 2 P2Rank #2
0.12
Show in viewer
Surrounding area
Site 3 P2Rank #3
0.05
Show in viewer
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_A0A422Z2Q9
AlphaFold DB — — full sequence — Viewing
ColabFold VK055_0782
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.

154 records
Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records
Transferred evidence 104 records from similar proteins
Structural ligands 4 0 loaded crystals
Measured bioactivity 100 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
4HA PDB via homolog 90.1 Da · LogP -1.00 · TPSA 47.9 Open detail RCSB PDB
DCX PDB via homolog Detail RCSB PDB
FDA PDB via homolog Detail RCSB PDB
HRM PDB via homolog Detail RCSB PDB
CHEMBL5271774 ChEMBL via homolog · pchembl 10.85 (~0.0 nM) Detail ChEMBL

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
4HA RCSB PDB
2YG4
B0F9F6 90.1 Da LogP -1.00 TPSA 47.9 ✓ Ro5 ✓ Clean C(CCO)C[NH3+]
DCX RCSB PDB
2Z5Y
P21397 218.3 Da LogP 4.75 TPSA 17.1 ✓ Ro5 ✓ Clean CCCCCCCCCCP(=O)(C)C
FDA RCSB PDB
3RHA
A1R0W1 787.6 Da LogP -1.75 TPSA 363.3 3 viol. ✓ Clean Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…
HRM RCSB PDB
2Z5Y
P21397 212.3 Da LogP 3.03 TPSA 37.9 ✓ Ro5 ✓ Clean Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC

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.