Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA2164
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2164
Status: annotated
Amino acids: 583
Structure source: AlphaFold

EC

3.2.1.141

GO

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0033942 Catalysis of the hydrolysis of alpha-(1->4)-D-glucosidic linkage in 4-alpha-D-{(1->4)-alpha-D-glucanosyl}n trehalose to yield trehalose and alpha-(1->4)-D-glucan. 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:0004553 Catalysis of the hydrolysis of any O-glycosyl bond. GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.273
Human E-value: 1.97e-17
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.4

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1

3.2.1.141

Gene Ontology (GO)

5

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0033942 Catalysis of the hydrolysis of alpha-(1->4)-D-glucosidic linkage in 4-alpha-D-{(1->4)-alpha-D-glucanosyl}n trehalose to yield trehalose and alpha-(1->4)-D-glucan.
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:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
487	576	Pfam	PF11941	Domain of unknown function (DUF3459)
487	576	InterPro	IPR022567	Glycosyl hydrolase, C-terminal (DUF3459)
73	498	CDD	cd11325	AmyAc_GTHase
19	536	NCBIfam	TIGR02402	malto-oligosyltrehalose trehalohydrolase
19	536	InterPro	IPR012768	Malto-oligosyltrehalose trehalohydrolase
1	92	Gene3D	G3DSA:2.60.40.10	Immunoglobulins
1	92	InterPro	IPR013783	Immunoglobulin-like fold
102	496	Gene3D	G3DSA:3.20.20.80	Glycosidases
5	92	SUPERFAMILY	SSF81296	E set domains
5	92	InterPro	IPR014756	Immunoglobulin E-set
428	472	Gene3D	G3DSA:1.10.10.760	-
428	472	InterPro	IPR044901	Malto-oligosyltrehalose trehalohydrolase, E-set domain superfamily
7	70	Pfam	PF02922	Carbohydrate-binding module 48 (Isoamylase N-terminal domain)
7	70	InterPro	IPR004193	Glycoside hydrolase, family 13, N-terminal
133	210	Pfam	PF00128	Alpha amylase, catalytic domain
133	210	InterPro	IPR006047	Glycosyl hydrolase, family 13, catalytic domain
114	495	SMART	SM00642	aamy
114	495	InterPro	IPR006047	Glycosyl hydrolase, family 13, catalytic domain
8	89	CDD	cd02853	E_set_MTHase_like_N
5	431	PANTHER	PTHR43651	1,4-ALPHA-GLUCAN-BRANCHING ENZYME
89	498	SUPERFAMILY	SSF51445	(Trans)glycosidases
89	498	InterPro	IPR017853	Glycoside hydrolase superfamily
3	579	PIRSF	PIRSF006337	Glycosyltrehalos_trehalohydrls
3	579	InterPro	IPR012768	Malto-oligosyltrehalose trehalohydrolase

3D Structure

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

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2164	AlphaFold	—	—	full sequence	—	Viewing

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				0.353
4				0.256

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.

25 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
ARE	3A6O	Q08751	807.7 Da LogP -10.74 TPSA 400.3	3 viol.	✓ Clean	`C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@…`
BTB	3M07	Q8ZPF0	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
FLC	3VGB	Q55088	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
TAM	6JFJ	A0A0C5GWS2	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
CHEMBL404271	P94451	6.47	645.6 Da LogP -8.56 TPSA 321.2	3 viol.	✓ Clean	`C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[…`

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	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2575038	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC1857787936	0.581	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	0.581	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	0.581	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	0.581	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	0.581	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	0.581	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…`
ZINC642771928	0.544	483.5 Da LogP -6.55 TPSA 249.9	2 viol.	✓ Clean	`C[C@H]1O[C@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](…`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC100055151	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O…`
ZINC100055153	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O…`
ZINC100055156	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H…`
ZINC100055157	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H…`
ZINC2362797719	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C…`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC55537584	0.500	488.4 Da LogP -6.55 TPSA 248.4	2 viol.	✓ Clean	`C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)…`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.

PA2164