KpKP13 Protein target profile

putative N-acetylmannosamine-6-phosphate 2-epimerase

Accession: KP13_03217

Gene: AHE42457.1 nanE 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3H3M7

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Length 234

Pocket druggability (P2Rank · AlphaFold DB model) 0.781

Direct ligand evidence 0 54 total records

Functional annotation 0 EC 2 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

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. Second pocket predictor agrees P2Rank predicted binding-site probability 0.78. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

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: 1.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 65.778 Higher values support similarity to known essential genes.
DEG E-value: 3.19e-96 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 97.07 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.781

Structure A0A0H3H3M7

Pocket Pocket 1

Druggability (FPocket) 0.375

Structure A0A0H3H3M7

Pocket Pocket 11

ColabFold model

P2Rank 0.712 · Pocket 1

FPocket 0.452 · Pocket 10

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 77 / 4744 genomes with a hit

Prevalence 1.6%

Sequence

Primary amino-acid sequence viewer.

MSLLAQLDQRIRHHGGLIVSCQPVPGSPLDNPAIVAAMALAAEQAGAVALRIEGLANLQAVRPLVTVPVIGLIKRDLPDSPVRITPWLEDIDALAQGGADIIAIDGTQRQRPASVSALLAEIHQLGKVAMADCSSLDDALECWQLGAEIVGTTLSGYTAEETPDEPDLALVQCLSVAGCRVIAEGRYNTPAQAAEAMRCGAWAVTVGSAITRLEHICGWYNTALKAAVCPANEQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Unknown

Gene Ontology (GO)

GO:0006051 The chemical reactions and pathways involving N-acetylmannosamine, the acetylated derivative of mannosamine, 2-amino-2-deoxymannose.
GO:0047465 Catalysis of the reaction: an N-acyl-D-glucosamine 6-phosphate = an N-acyl-D-mannosamine 6-phosphate.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
1	227	PANTHER	PTHR36204	N-ACETYLMANNOSAMINE-6-PHOSPHATE 2-EPIMERASE-RELATED
1	227	InterPro	IPR007260	Putative N-acetylmannosamine-6-phosphate epimerase
1	226	FunFam	G3DSA:3.20.20.70:FF:000035	Putative N-acetylmannosamine-6-phosphate 2-epimerase
35	225	Pfam	PF04131	Putative N-acetylmannosamine-6-phosphate epimerase
35	225	InterPro	IPR007260	Putative N-acetylmannosamine-6-phosphate epimerase
9	225	Hamap	MF_01235	Putative N-acetylmannosamine-6-phosphate 2-epimerase [nanE].
9	225	InterPro	IPR007260	Putative N-acetylmannosamine-6-phosphate epimerase
1	229	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	229	InterPro	IPR013785	Aldolase-type TIM barrel
14	224	SUPERFAMILY	SSF51366	Ribulose-phoshate binding barrel
14	224	InterPro	IPR011060	Ribulose-phosphate binding barrel
1	220	CDD	cd04729	NanE
1	220	InterPro	IPR007260	Putative N-acetylmannosamine-6-phosphate epimerase

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 · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.781

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.04

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #11

0.375

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_A0A0H3H3M7	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_03217	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.

54 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 4 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

BTB PDB via homolog 209.2 Da · LogP -3.01 · TPSA 104.4 Open detail RCSB PDB

LRY PDB via homolog Detail RCSB PDB

MLI PDB via homolog Detail RCSB PDB

RFW PDB via homolog Detail RCSB PDB

ZINC1615342 ZINC proposed compound · Tanimoto 1.000 Detail ZINC

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

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.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
BTB RCSB PDB	3Q58	P60668	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
LRY RCSB PDB	4UTU	Q8XNZ3	301.2 Da LogP -3.12 TPSA 173.6	1 viol.	✓ Clean	`CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)…`
MLI RCSB PDB	5ZJB	Q9KR62	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
RFW RCSB PDB	4UTW	Q8XNZ3	299.2 Da LogP -4.38 TPSA 179.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

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

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC167996807 ZINC	1.000	301.2 Da LogP -3.12 TPSA 173.6	1 viol.	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COP…`
ZINC5167283 ZINC	1.000	301.2 Da LogP -3.12 TPSA 173.6	1 viol.	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(…`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC34250510 ZINC	0.667	263.2 Da LogP -2.66 TPSA 133.2	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(…`
ZINC3593496 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497 ZINC	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC14686440 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444 ZINC	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC4533952 ZINC	0.619	301.3 Da LogP -3.41 TPSA 170.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COS(…`
ZINC13532465 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC145136605 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC169342018 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC2020190 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC2077807 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC2508225 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC254312454 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO`
ZINC36378001 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO`
ZINC4523240 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC4523242 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC4533798 ZINC	0.605	221.2 Da LogP -3.23 TPSA 127.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC100033330 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC100067275 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC100889630 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC104861723 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O…`
ZINC12503760 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC12503763 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC19850142 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC2508229 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC4545927 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(…`
ZINC4545928 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O…`
ZINC4545929 ZINC	0.579	260.1 Da LogP -3.26 TPSA 164.8	1 viol.	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O…`
ZINC13398039 ZINC	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012 ZINC	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC100657408 ZINC	0.564	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC215934438 ZINC	0.564	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC255961849 ZINC	0.564	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC255961850 ZINC	0.564	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC5132021 ZINC	0.564	259.2 Da LogP -3.30 TPSA 170.5	1 viol.	✓ Clean	`N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC146315135 ZINC	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336 ZINC	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353 ZINC	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC1530556 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O`
ZINC22116391 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3606137 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O`
ZINC3869426 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551307 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O`
ZINC8551308 ZINC	0.553	230.1 Da LogP -2.62 TPSA 144.5	✓ Ro5	✓ Clean	`O=C[C@H](O)[C@@H](O)[C@@H](O)COP(=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.

Cross-references

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

Sequence

UniProt A0A0H3H3M7