Protein profile

VK055_0054

trehalose-phosphatase

Genome: KpATCC43816

Gene: AIK78682.1 otsB Structure source: AlphaFold + ColabFold UniProt A0A0H3GUW3

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Amino acids 262

Annotations 5

Features 14

PDB binders 3

Druggability 0.613

Overview

Basic information about this protein and its source genome.

Accession: VK055_0054
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78682.1 otsB
Status: annotated
Amino acids: 262
Structure source: AlphaFold + ColabFold

3.1.3.12

GO:0005992 The chemical reactions and pathways resulting in the formation of trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic. GO:0004805 Catalysis of the reaction: alpha,alpha-trehalose 6-phosphate + H2O = alpha,alpha-trehalose + phosphate. GO:0000287 Binding to a magnesium (Mg) ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 34.783
Localization: Cytoplasmic
ColabFold pLDDT: 89.87

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 0.613

Structure A0A0H3GUW3

Pocket Pocket 3

P2Rank 0.19

Structure A0A0H3GUW3

Pocket Pocket 1

ColabFold model

FPocket 0.415 · Pocket 9

P2Rank 0.212 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 72 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.1.3.12

Gene Ontology (GO)

GO:0005992 The chemical reactions and pathways resulting in the formation of trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
GO:0004805 Catalysis of the reaction: alpha,alpha-trehalose 6-phosphate + H2O = alpha,alpha-trehalose + phosphate.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
16	244	SUPERFAMILY	SSF56784	HAD-like
16	244	InterPro	IPR036412	HAD-like superfamily
17	210	NCBIfam	TIGR01484	HAD-IIB family hydrolase
17	210	InterPro	IPR006379	HAD-superfamily hydrolase, subfamily IIB
15	244	NCBIfam	TIGR00685	trehalose-phosphatase
15	244	InterPro	IPR003337	Trehalose-phosphatase
99	171	Gene3D	G3DSA:3.30.70.1020	-
15	246	PANTHER	PTHR43768	TREHALOSE 6-PHOSPHATE PHOSPHATASE
15	246	InterPro	IPR044651	Trehalose 6-phosphate OTSB-like
18	230	Gene3D	G3DSA:3.40.50.1000	-
18	230	InterPro	IPR023214	HAD superfamily
16	237	CDD	cd01627	HAD_TPP
18	230	Pfam	PF02358	Trehalose-phosphatase
18	230	InterPro	IPR003337	Trehalose-phosphatase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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_A0A0H3GUW3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0054	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
3				0.613

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				2.97	0.096
2				2.82	0.088

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
9				0.415

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				3.71	0.141

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.

53 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
BEF	5DXI	Q5AI14	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
OGS	6UPE	E1WGG9	448.5 Da LogP 1.60 TPSA 142.8	✓ Ro5	✓ Clean	`CCCCCCCCc1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([…`
T6S	6UPC	E1WGG9	422.4 Da LogP -5.57 TPSA 232.9	2 viol.	✓ Clean	`C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C…`

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
ZINC13507434	0.657	260.2 Da LogP -3.39 TPSA 153.8	✓ Ro5	✓ Clean	`O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C…`
ZINC13551958	0.657	260.2 Da LogP -3.39 TPSA 153.8	✓ Ro5	✓ Clean	`O=S(=O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C…`
ZINC4095527	0.657	260.2 Da LogP -3.39 TPSA 153.8	✓ Ro5	✓ Clean	`O=S(=O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC6753370	0.657	260.2 Da LogP -3.39 TPSA 153.8	✓ Ro5	✓ Clean	`O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[…`
ZINC16889851	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H…`
ZINC18033592	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H…`
ZINC18045874	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@…`
ZINC18166302	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]…`
ZINC18179993	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H…`
ZINC1857776326	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]…`
ZINC1857776327	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]…`
ZINC1857776328	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]…`
ZINC1857776329	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]…`
ZINC253497437	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H…`
ZINC253497438	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@…`
ZINC253497439	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]…`
ZINC253497440	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H…`
ZINC25723185	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@…`
ZINC33834036	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]…`
ZINC4095531	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](…`
ZINC5225123	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H…`
ZINC71789737	0.656	342.3 Da LogP -5.40 TPSA 189.5	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H…`
ZINC71418197	0.639	474.4 Da LogP -6.93 TPSA 248.4	2 viol.	✓ Clean	`OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO…`
ZINC15298193	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H…`
ZINC1933262384	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H…`
ZINC1933262385	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H…`
ZINC1933262386	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H]…`
ZINC1933262387	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H]…`
ZINC256073272	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H…`
ZINC256073273	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@…`
ZINC256073274	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@H…`
ZINC256073275	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@…`
ZINC4228300	0.600	422.3 Da LogP -5.28 TPSA 236.1	2 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H]…`
ZINC96295928	0.585	412.4 Da LogP -4.19 TPSA 195.6	2 viol.	✓ Clean	`CC(C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H…`
ZINC32138054	0.566	298.3 Da LogP -0.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC107428582	0.558	426.4 Da LogP -3.80 TPSA 195.6	2 viol.	✓ Clean	`CC[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)…`
ZINC107428585	0.558	426.4 Da LogP -3.80 TPSA 195.6	2 viol.	✓ Clean	`CC[C@@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO…`
ZINC100053716	0.556	342.3 Da LogP -6.01 TPSA 200.5	2 viol.	✓ Clean	`OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O…`
ZINC100545802	0.556	342.3 Da LogP -6.01 TPSA 200.5	2 viol.	✓ Clean	`OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)…`
ZINC257357488	0.553	341.3 Da LogP -5.43 TPSA 195.3	2 viol.	✓ Clean	`N[C@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H]…`
ZINC257357489	0.553	341.3 Da LogP -5.43 TPSA 195.3	2 viol.	✓ Clean	`N[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H]…`
ZINC257357490	0.553	341.3 Da LogP -5.43 TPSA 195.3	2 viol.	✓ Clean	`N[C@@H]1[C@@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H…`
ZINC257357491	0.553	341.3 Da LogP -5.43 TPSA 195.3	2 viol.	✓ Clean	`N[C@H]1[C@H](O)[C@H](CO)O[C@@H](O[C@H]2O[C@@H](…`
ZINC2042455763	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)…`
ZINC2042455764	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)…`
ZINC2042455765	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)…`
ZINC38824035	0.545	356.4 Da LogP 0.82 TPSA 108.6	✓ Ro5	✓ Clean	`CCCCCCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O…`
ZINC77257632	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@@H](CO…`
ZINC77257635	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@H]1O[C@@H](O[C@H]2O[C@@H](CO…`
ZINC77257636	0.545	424.4 Da LogP -3.88 TPSA 195.6	2 viol.	✓ Clean	`C/C=C(\C)C(=O)OC[C@@H]1O[C@@H](O[C@H]2O[C@@H](C…`

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.