Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: KP13_01544
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: treA AHE43927.1
Status: annotated
Amino acids: 581
Structure source: AlphaFold + ColabFold

EC

3.2.1.28

GO

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: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:0005991 The chemical reactions and pathways involving trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose. GO:0004555 Catalysis of the reaction: alpha,alpha-trehalose + H2O = 2 D-glucose. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.483
Human E-value: 5.78e-79
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 90.25

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 0.465 · Pocket 4

P2Rank 0.85 · 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: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: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:0005991 The chemical reactions and pathways involving trehalose, a disaccharide that consists of two molecules of glucose and is isomeric with sucrose.
GO:0004555 Catalysis of the reaction: alpha,alpha-trehalose + H2O = 2 D-glucose.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

37 records

Show feature table

Start	End	DB	Term	Name
1	34	SignalP_EUK	SignalP-noTM	SignalP-noTM
271	288	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
271	288	InterPro	IPR001661	Glycoside hydrolase, family 37
337	354	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
337	354	InterPro	IPR001661	Glycoside hydrolase, family 37
305	322	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
305	322	InterPro	IPR001661	Glycoside hydrolase, family 37
196	214	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
196	214	InterPro	IPR001661	Glycoside hydrolase, family 37
521	534	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
521	534	InterPro	IPR001661	Glycoside hydrolase, family 37
444	460	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
444	460	InterPro	IPR001661	Glycoside hydrolase, family 37
380	396	PRINTS	PR00744	Glycosyl hydrolase family 37 signature
380	396	InterPro	IPR001661	Glycoside hydrolase, family 37
31	34	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
451	460	ProSitePatterns	PS00928	Trehalase signature 2.
451	460	InterPro	IPR018232	Glycoside hydrolase, family 37, conserved site
43	547	FunFam	G3DSA:1.50.10.10:FF:000003	Cytoplasmic trehalase
43	544	SUPERFAMILY	SSF48208	Six-hairpin glycosidases
43	544	InterPro	IPR008928	Six-hairpin glycosidase superfamily
44	537	PANTHER	PTHR23403	TREHALASE
44	537	InterPro	IPR001661	Glycoside hydrolase, family 37
1	17	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
60	537	Pfam	PF01204	Trehalase
60	537	InterPro	IPR001661	Glycoside hydrolase, family 37
1	34	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
542	581	MobiDBLite	mobidb-lite	consensus disorder prediction
2	539	Hamap	MF_01060	Periplasmic trehalase [treA].
2	539	InterPro	IPR023720	Trehalase, periplasmic
35	581	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
154	167	ProSitePatterns	PS00927	Trehalase signature 1.
154	167	InterPro	IPR018232	Glycoside hydrolase, family 37, conserved site
1	34	Phobius	SIGNAL_PEPTIDE	Signal peptide region
39	552	Gene3D	G3DSA:1.50.10.10	-
39	552	InterPro	IPR012341	Six-hairpin glycosidase-like superfamily
18	30	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

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 KP13_01544	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
4				0.465
3				0.444

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	17.08	0.795
2	7.26	0.378
3	3.59	0.134
4	1.83	0.035

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.

KP13_01544

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