Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA2162
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2162
Status: annotated
Amino acids: 926
Structure source: AlphaFold

GO

GO:0047470 Catalysis of the reaction: 4-[(1->4)-alpha-D-glucosyl](n-1)-D-glucose = 1-alpha-D-[(1->4)-alpha-D-glucosyl](n-1)-alpha-D-glucopyranoside. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0030980 The chemical reactions and pathways resulting in the breakdown of alpha-glucans. 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: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: No hit
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 0.64

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

5

GO:0047470 Catalysis of the reaction: 4-[(1->4)-alpha-D-glucosyl](n-1)-D-glucose = 1-alpha-D-[(1->4)-alpha-D-glucosyl](n-1)-alpha-D-glucopyranoside.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0030980 The chemical reactions and pathways resulting in the breakdown of alpha-glucans.
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: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.

20 records

Show feature table

Start	End	DB	Term	Name
6	811	CDD	cd11336	AmyAc_MTSase
6	811	InterPro	IPR012767	Maltooligosyl trehalose synthase
717	821	Gene3D	G3DSA:3.20.20.80	Glycosidases
201	221	Coils	Coil	Coil
4	92	Gene3D	G3DSA:3.20.20.80	Glycosidases
25	108	Pfam	PF00128	Alpha amylase, catalytic domain
25	108	InterPro	IPR006047	Glycosyl hydrolase, family 13, catalytic domain
4	818	SUPERFAMILY	SSF51445	(Trans)glycosidases
4	818	InterPro	IPR017853	Glycoside hydrolase superfamily
225	252	Coils	Coil	Coil
3	93	FunFam	G3DSA:3.20.20.80:FF:000341	Maltooligosyl trehalose synthase
93	285	Gene3D	G3DSA:3.30.1590.10	Maltooligosyl trehalose synthase, domain 2
4	918	NCBIfam	TIGR02401	malto-oligosyltrehalose synthase
4	918	InterPro	IPR012767	Maltooligosyl trehalose synthase
611	716	Gene3D	G3DSA:1.10.10.470	Maltooligosyl trehalose synthase; domain 4
611	716	InterPro	IPR013797	Maltooligosyl trehalose synthase, domain 4
15	864	PANTHER	PTHR10357	ALPHA-AMYLASE FAMILY MEMBER
12	506	SMART	SM00642	aamy
12	506	InterPro	IPR006047	Glycosyl hydrolase, family 13, catalytic domain
481	501	Coils	Coil	Coil

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...

Legend High Medium Low

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 PA2162	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
2				0.64

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.

19 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@…`
CTS	2PWG	Q2PS28	189.2 Da LogP -2.48 TPSA 84.2	✓ Ro5	✓ Clean	`C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O`
FLC	3GBE	D0VX20	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
NOJ	3GBE	D0VX20	163.2 Da LogP -2.97 TPSA 93.0	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)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
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
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](…`
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…`
ZINC16123955	0.500	204.2 Da LogP -2.82 TPSA 101.8	✓ Ro5	✓ Clean	`CC(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O`
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…`
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)…`

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.

PA2162