Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA5459
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5459
Status: annotated
Amino acids: 278
Structure source: AlphaFold

GO

GO:0008168 Catalysis of the transfer of a methyl group to an acceptor molecule. GO:0008757 Catalysis of the transfer of a methyl group from S-adenosyl-L-methionine to a substrate. GO:0009103 The chemical reactions and pathways resulting in the formation of lipopolysaccharides, any of a group of related, structurally complex components of the outer membrane of Gram-negative bacteria. GO:0009243 The chemical reactions and pathways resulting in the formation of the O side chain of a lipopolysaccharide, which determines the antigenic specificity of the organism. It is made up of about 50 repeating units of a branched tetrasaccharide.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
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 0.6

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

4

GO:0008168 Catalysis of the transfer of a methyl group to an acceptor molecule.
GO:0008757 Catalysis of the transfer of a methyl group from S-adenosyl-L-methionine to a substrate.
GO:0009103 The chemical reactions and pathways resulting in the formation of lipopolysaccharides, any of a group of related, structurally complex components of the outer membrane of Gram-negative bacteria.
GO:0009243 The chemical reactions and pathways resulting in the formation of the O side chain of a lipopolysaccharide, which determines the antigenic specificity of the organism. It is made up of about 50 repeating units of a branched tetrasaccharide.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
32	275	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
32	275	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
64	158	Pfam	PF08241	Methyltransferase domain
64	158	InterPro	IPR013216	Methyltransferase type 11
49	229	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
49	229	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
62	164	CDD	cd02440	AdoMet_MTases

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 PA5459	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				0.6
2				0.364

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.

10 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
BY9	6UV6	Q0H2W9	487.5 Da LogP 1.29 TPSA 157.0	1 viol.	✓ Clean	`c1ccc2c(c1)c3c4c(c5c6ccccc6n(c5c3[nH]2)[C@H]7[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
ZINC167149949	0.586	457.5 Da LogP 2.67 TPSA 119.7	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5…`
ZINC248002323	0.586	457.5 Da LogP 2.67 TPSA 119.7	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5…`
ZINC248002325	0.586	457.5 Da LogP 2.67 TPSA 119.7	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5…`
ZINC38658661	0.586	457.5 Da LogP 2.67 TPSA 119.7	✓ Ro5	✓ Clean	`C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c…`
ZINC83923135	0.586	457.5 Da LogP 2.67 TPSA 119.7	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5…`
ZINC1700830	0.541	294.3 Da LogP -1.70 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]…`
ZINC4990785	0.541	294.3 Da LogP -1.70 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2…`
ZINC4990786	0.541	294.3 Da LogP -1.70 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4990788	0.541	294.3 Da LogP -1.70 TPSA 124.8	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H…`

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.

PA5459