Protein target profile

KP13_03476

putative MFS general substrate transporter

Genome: KpKP13 Gene: AHE45853.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GPJ5
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Length 479
Pocket druggability 0.993
Direct ligand evidence 0 60 total records
Functional annotation 0 EC 2 GO
Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

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 0.99). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. 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. Review the complete evidence below

Risks to review

Microbiome similarity 43 of 4744 screened genomes (0.9%) 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
No hit
Gut microbiome similarity
0.9% 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
CytoplasmicMembrane

Structure confidence

ColabFold pLDDT
87.04 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 0.993
Structure A0A0H3GPJ5
Pocket Pocket 31
P2Rank 0.995
Structure A0A0H3GPJ5
Pocket Pocket 1
ColabFold model
FPocket 0.896 · Pocket 38
P2Rank 0.997 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 43 / 4744 genomes with a hit
Prevalence 0.9%

Cross-references

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

Sequence

UniProt A0A0H3GPJ5

Chemistry

ChEMBL 4YH ChEMBL CHEMBL1502567 ChEMBL CHEMBL224214 ChEMBL CHEMBL4164617 ChEMBL CHEMBL4168026 ChEMBL CHEMBL4169953 ChEMBL CHEMBL4171005 ChEMBL CHEMBL4171337 ChEMBL CHEMBL4172500 ChEMBL CHEMBL4172832

Sequence

Primary amino-acid sequence viewer.

MENPMNTSAVSPGRAGLLLLLSGQMLPLIDTSITNVALDAITHTLAASATQLELIVALYGVAFAVCLAMGSKLGDNYGRRRLFMWGVALFGIASLLCGMANSIGALLAARTLQGAGAALIVPQILATLHVTLKGPAHARAISLYGGIGGIAFIVGQMGGGWLVSADIAGLGWRNAFFINVPICLLVLALSRRYVPETRRETPSRIDWQGTLYLALILCCLLFPMALGPELHWPLWLQLMLVAVLPLLFAMRQSALRQQQRGDHPLLPPRLLQLTSIRFGMAIALLFFSAWSGFMFCMALTMQEGLGMAPWQSGNSFIALGVAYFISALYAPRLIARYSMGRILLTGLAVQIAGLLLLCATFSRFGVATNALTLVPATALIGYGQALIVNSFYRIGMRDISASDAGAGSAILSTLQQATLGLGPAILGSLFLALARRGGGNYPQALIDFLLVEVAMMLLLGAIALWLRHHLNRQPATVAS

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2
  • GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
  • GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

54 records
Show feature table
Start End DB Term Name
370 392 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
445 466 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
165 169 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
82 104 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
444 466 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
16 472 ProSiteProfiles PS50850 Major facilitator superfamily (MFS) profile.
16 472 InterPro IPR020846 Major facilitator superfamily domain
47 69 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
71 81 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
209 226 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
251 277 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
14 464 PANTHER PTHR42718 MAJOR FACILITATOR SUPERFAMILY MULTIDRUG TRANSPORTER MFSC
144 164 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
82 108 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
1 31 Phobius SIGNAL_PEPTIDE Signal peptide region
114 132 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
413 433 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
1 14 Phobius SIGNAL_PEPTIDE_N_REGION N-terminal region of a signal peptide.
278 301 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
342 364 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
231 250 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
374 396 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
32 46 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
365 369 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
114 132 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
133 143 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
190 208 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
23 467 CDD cd17321 MFS_MMR_MDR_like
467 479 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
141 163 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
17 472 SUPERFAMILY SSF103473 MFS general substrate transporter
17 472 InterPro IPR036259 MFS transporter superfamily
170 189 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
109 113 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
434 444 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
167 189 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
27 31 Phobius SIGNAL_PEPTIDE_C_REGION C-terminal region of a signal peptide.
47 70 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
279 301 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
393 412 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
313 330 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
331 341 Phobius CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
302 312 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
21 423 Pfam PF07690 Major Facilitator Superfamily
21 423 InterPro IPR011701 Major facilitator superfamily
232 250 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
342 364 Phobius TRANSMEMBRANE Region of a membrane-bound protein predicted to be embedded in the membrane.
209 226 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
316 335 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
15 26 Phobius SIGNAL_PEPTIDE_H_REGION Hydrophobic region of a signal peptide.
227 231 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
417 434 TMHMM TMhelix Region of a membrane-bound protein predicted to be embedded in the membrane.
17 225 Gene3D G3DSA:1.20.1720.10 Multidrug resistance protein D
226 459 Gene3D G3DSA:1.20.1720.10 Multidrug resistance protein D

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 #31
0.993
Likely same site as P2Rank 1 1.3 Å 68 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
0.995
Likely same site as FPocket 31 1.3 Å 68 shared residues 96% of smaller site
Show in viewer
Surrounding area
Site 2 P2Rank #2
0.52
Show in viewer
Surrounding area
Site 3 P2Rank #3
0.131
Show in viewer
Surrounding area
Site 4 P2Rank #4
0.049
Show in viewer
Surrounding area
Site 5 P2Rank #5
0.044
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_A0A0H3GPJ5
AlphaFold DB — — full sequence — Viewing
ColabFold KP13_03476
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.

60 records
Chemistry signal

Bioactivity evidence is available for this target.

Direct evidence 0 same-protein records
Transferred evidence 10 records from similar proteins
Structural ligands 0 0 loaded crystals
Measured bioactivity 10 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
4YH ChEMBL via homolog 454.6 Da · LogP 5.09 · TPSA 64.0 Open detail ChEMBL
CHEMBL1502567 ChEMBL via homolog Detail ChEMBL
CHEMBL224214 ChEMBL via homolog Detail ChEMBL
CHEMBL4164617 ChEMBL via homolog Detail ChEMBL
CHEMBL4168026 ChEMBL via homolog Detail ChEMBL

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Show only:
Ligand UniProt (homolog) pchembl MW · LogP · TPSA Lipinski PAINS SMILES
4YH ChEMBL A0R5K5 — 454.6 Da LogP 5.09 TPSA 64.0 1 viol. ✓ Clean CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c…
CHEMBL1502567 ChEMBL A0R5K5 — 196.2 Da LogP 1.85 TPSA 34.4 ✓ Ro5 ✓ Clean O=c1c2ccccc2nc2ccccn12
CHEMBL224214 ChEMBL A0R5K5 — 204.6 Da LogP 2.16 TPSA 72.0 ✓ Ro5 Alert N#CC(C#N)=NNc1cccc(Cl)c1
CHEMBL4164617 ChEMBL A0R5K5 — 265.1 Da LogP 3.15 TPSA 34.4 ✓ Ro5 ✓ Clean O=c1c2cccc(Cl)c2nc2c(Cl)cccn12
CHEMBL4168026 ChEMBL A0R5K5 — 232.2 Da LogP 2.13 TPSA 34.4 ✓ Ro5 ✓ Clean O=c1c2ccccc2nc2c(F)cc(F)cn12
CHEMBL4169953 ChEMBL A0R5K5 — 244.7 Da LogP 2.81 TPSA 34.4 ✓ Ro5 ✓ Clean Cc1cccn2c(=O)c3cccc(Cl)c3nc12
CHEMBL4171005 ChEMBL A0R5K5 — 230.7 Da LogP 2.50 TPSA 34.4 ✓ Ro5 ✓ Clean O=c1c2ccc(Cl)cc2nc2ccccn12
CHEMBL4171337 ChEMBL A0R5K5 — 210.2 Da LogP 2.16 TPSA 34.4 ✓ Ro5 ✓ Clean Cc1cccn2c(=O)c3ccccc3nc12
CHEMBL4172500 ChEMBL A0R5K5 — 248.6 Da LogP 2.64 TPSA 34.4 ✓ Ro5 ✓ Clean O=c1c2cccc(Cl)c2nc2ccc(F)cn12
CHEMBL4172832 ChEMBL A0R5K5 — 228.2 Da LogP 2.30 TPSA 34.4 ✓ Ro5 ✓ Clean Cc1ccn2c(=O)c3cccc(F)c3nc2c1

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.