Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: VK055_0149
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78777.1
Status: annotated
Amino acids: 570
Structure source: AlphaFold + ColabFold

EC

3.2.1.28

GO

GO:0005991 The chemical reactions and pathways involving trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose. GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0071474 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of detection of, or exposure to, a hyperosmotic environment, i.e. an environment with a higher concentration of solutes than the organism or cell. GO:0005993 The chemical reactions and pathways resulting in the breakdown of trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0004555 Catalysis of the reaction: alpha,alpha-trehalose + H2O = 2 D-glucose.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.483
Human E-value: 5.56e-79
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 91.24

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 0.629

Structure A0A0H3GV93

Pocket Pocket 1

P2Rank 0.868

Structure A0A0H3GV93

Pocket Pocket 1

ColabFold model

FPocket 0.292 · Pocket 15

P2Rank 0.854 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 77 / 4744 genomes with a hit

Normalized 0.016

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

1

3.2.1.28

Gene Ontology (GO)

6

GO:0005991 The chemical reactions and pathways involving trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0071474 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of detection of, or exposure to, a hyperosmotic environment, i.e. an environment with a higher concentration of solutes than the organism or cell.
GO:0005993 The chemical reactions and pathways resulting in the breakdown of trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0004555 Catalysis of the reaction: alpha,alpha-trehalose + H2O = 2 D-glucose.

Sequence Features

Domain/signature hits from InterPro and related databases.

37 records

Show feature table

Start	End	DB	Term	Name
1	23	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
531	570	MobiDBLite	mobidb-lite	consensus disorder prediction
2	528	Hamap	MF_01060	Periplasmic trehalase [treA].
2	528	InterPro	IPR023720	Trehalase, periplasmic
7	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
32	537	FunFam	G3DSA:1.50.10.10:FF:000003	Cytoplasmic trehalase
49	526	Pfam	PF01204	Trehalase
49	526	InterPro	IPR001661	Glycoside hydrolase, family 37
32	533	SUPERFAMILY	SSF48208	Six-hairpin glycosidases
32	533	InterPro	IPR008928	Six-hairpin glycosidase superfamily
24	570	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
143	156	ProSitePatterns	PS00927	Trehalase signature 1.
143	156	InterPro	IPR018232	Glycoside hydrolase, family 37, conserved site
33	526	PANTHER	PTHR23403	TREHALASE
33	526	InterPro	IPR001661	Glycoside hydrolase, family 37
294	311	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
294	311	InterPro	IPR001661	Glycoside hydrolase, family 37
510	523	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
510	523	InterPro	IPR001661	Glycoside hydrolase, family 37
260	277	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
260	277	InterPro	IPR001661	Glycoside hydrolase, family 37
433	449	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
433	449	InterPro	IPR001661	Glycoside hydrolase, family 37
326	343	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
326	343	InterPro	IPR001661	Glycoside hydrolase, family 37
369	385	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
369	385	InterPro	IPR001661	Glycoside hydrolase, family 37
185	203	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
185	203	InterPro	IPR001661	Glycoside hydrolase, family 37
20	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
440	449	ProSitePatterns	PS00928	Trehalase signature 2.
440	449	InterPro	IPR018232	Glycoside hydrolase, family 37, conserved site
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
28	541	Gene3D	G3DSA:1.50.10.10	-
28	541	InterPro	IPR012341	Six-hairpin glycosidase-like superfamily

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_A0A0H3GV93	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0149	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
1				0.629
22				0.491

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	Score	Probability
1	17.51	0.803
2	4.82	0.215
3	2.58	0.074
4	1.37	0.016

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
15				0.292

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	Score	Probability
1	17.38	0.801
2	7.54	0.397
3	3.47	0.126
4	2.0	0.043

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.

15 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
3CU	2JJB	P13482	205.2 Da LogP -3.51 TPSA 104.4	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2…`
DGY	4WVC	Q5SJN0	106.1 Da LogP -1.58 TPSA 77.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
VDM	O70282	8.31	335.4 Da LogP -4.58 TPSA 173.9	1 viol.	✓ Clean	`C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C…`
CHEMBL2270892	P32358	7.31	366.3 Da LogP -6.04 TPSA 204.7	2 viol.	✓ Clean	`OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C…`
CHEMBL145196	O43280	6.75	321.3 Da LogP -4.56 TPSA 162.9	1 viol.	✓ Clean	`OCC1=CC(NC2COC(CO)C(O)C2O)C(O)C(O)C1O`

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
ZINC1857787936	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@@H](N[C@@H]2C[C@@H](CO)[C@H](O[C@H]3O[…`
ZINC2053528368	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@@H](N[C@@H]2C[C@H](CO)[C@@H](O[C@H]3O[…`
ZINC2053528371	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@@H](N[C@@H]2C[C@H](CO)[C@@H](O[C@H]3O[…`
ZINC2053528373	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@@H](N[C@@H]2C[C@H](CO)[C@@H](O[C@H]3O[…`
ZINC2053528375	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@@H](N[C@@H]2C[C@H](CO)[C@@H](O[C@H]3O[…`
ZINC8437016	0.647	497.5 Da LogP -6.75 TPSA 253.0	2 viol.	✓ Clean	`OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C…`
ZINC16052241	0.600	335.4 Da LogP -4.58 TPSA 173.9	1 viol.	✓ Clean	`OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC71773889	0.526	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.526	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.526	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=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.

VK055_0149

Overview

Target profile

Selected Druggability evidence

Sequence

Functional Annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence Features

3D Structure

Structural evidence

Pockets (FPOCKET)

Pockets (P2RANK)

Pockets (FPOCKET)

Pockets (P2RANK)

Ligand evidence