Protein target profile

PA1014

glycosyl transferase family protein

Genome: NC_002516.2

Gene: PA1014 3D evidence: AlphaFold DB model UniProt Q9I4V9

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Length 330

Pocket druggability 0.694

Ligand records 56

EC / GO 0 / 2

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

4 signals

Strengths

Risks / watch

No major risk signal surfaced in the loaded evidence.

Missing evidence

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession: PA1014
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1014
Status: annotated
Amino acids: 330
3D evidence: AlphaFold DB model

GO:0016757 Catalysis of the transfer of a glycosyl group from one compound (donor) to another (acceptor). GO:0008919 Catalysis of the reaction: UDP-glucose + lipopolysaccharide = UDP + D-glucosyl-lipopolysaccharide.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: Hit
Essential (DEG): N
Localization: CytoplasmicMembrane

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.694

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MWPSCMARFPSDGQPGYRFVPSPGSGAGEEEMRPLVSVVCACFNISKYLDEAIASIYAQGYPNLELIVVDDGSTDDTYERLAMLRERHGFQLYRQANRGVSDALNHGLRHARGEFVMTPDLDDILLPGALDTRVDYLLAHPEVGCVGGFNICIDSAGNEVARDGFSEGCVERWGFDAALAETLVVMPLTALYRMEAMKRADFFDPSIRVQDFQITLRIAAQGYEIHRLPAYMGRYRRHGSGLSGRYKLNYEADMQAIEPYRAHPNYRRARQLILNKALKKAVVQDGRYAWQLFRSVPLRAWDRVTLKRFWRFLRYLPVLGLKGGTGVEGR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016757 Catalysis of the transfer of a glycosyl group from one compound (donor) to another (acceptor).
GO:0008919 Catalysis of the reaction: UDP-glucose + lipopolysaccharide = UDP + D-glucosyl-lipopolysaccharide.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
17	281	Gene3D	G3DSA:3.90.550.10	Spore Coat Polysaccharide Biosynthesis Protein SpsA; Chain A
17	281	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases
32	256	PANTHER	PTHR22916	GLYCOSYLTRANSFERASE
37	155	Pfam	PF00535	Glycosyl transferase family 2
37	155	InterPro	IPR001173	Glycosyltransferase 2-like
34	252	SUPERFAMILY	SSF53448	Nucleotide-diphospho-sugar transferases
34	252	InterPro	IPR029044	Nucleotide-diphospho-sugar transferases

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB PA1014	AlphaFold DB	—	—	full sequence	—	Viewing

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #1

0.694

Show in viewer

Site 2 FPocket #2

0.268

Show in viewer

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.

56 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 56 via homologs

Structural ligands 3 0 loaded crystals

Bioactive compounds 3 50 ZINC proposed compounds

Drug-like & clean 21 2 PAINS alerts

Best available ligand signal

GDD PDB via homolog 605.3 Da · LogP -4.63 · TPSA 331.7 Open detail RCSB PDB

Detail RCSB PDB GDD PDB via homolog

Detail RCSB PDB UD2 PDB via homolog

Detail RCSB PDB UGA PDB via homolog

Detail ChEMBL CHEMBL1817949 ChEMBL via homolog

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
GDD RCSB PDB	6YV9	A3MTD6	605.3 Da LogP -4.63 TPSA 331.7	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
UD2 RCSB PDB	2Z87	Q8L0V4	607.4 Da LogP -4.65 TPSA 305.9	3 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[P@@](…`
UGA RCSB PDB	2Z86	Q8L0V4	580.3 Da LogP -4.70 TPSA 314.1	3 viol.	✓ Clean	`C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1817949 ChEMBL	Q8KHG4	—	591.4 Da LogP -3.62 TPSA 285.6	3 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O…`
CHEMBL447878 ChEMBL	B1B4J9	—	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]…`
NGA ChEMBL	B1B4J9	—	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)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
ZINC34541308 ZINC	0.761	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC205444277 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](F)[C@@H]…`
ZINC255996057 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@@H](CO)O[C@H]1O`
ZINC255996058 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](F)[C@@H]1O`
ZINC255996059 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@H](F)[C@@H](CO)O[C@H]1O`
ZINC38917814 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](F)[C@@H]…`
ZINC38917815 ZINC	0.735	223.2 Da LogP -2.10 TPSA 99.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](F)[C@@H]1O`
ZINC1569985092 ZINC	0.730	381.4 Da LogP -4.59 TPSA 189.2	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](C[C@@H]2O…`
ZINC1569985093 ZINC	0.730	381.4 Da LogP -4.59 TPSA 189.2	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)[C@@H](C[C@@H]2O[C@H](CO)…`
ZINC1569985094 ZINC	0.730	381.4 Da LogP -4.59 TPSA 189.2	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)[C@@H](C[C@@H]2O[C@H](CO)…`
ZINC1569985095 ZINC	0.730	381.4 Da LogP -4.59 TPSA 189.2	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](C[C@@H]2O…`
ZINC2362797652 ZINC	0.714	246.2 Da LogP -1.76 TPSA 147.8	✓ Ro5	Alert	`CC(=O)N[C@H]1[C@H](O)O[C@H](CN=[N+]=[N-])[C@@H]…`
ZINC66097452 ZINC	0.714	246.2 Da LogP -1.76 TPSA 147.8	✓ Ro5	Alert	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CN=[N+]=[N-])[C@@H…`
ZINC16969385 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC1857790104 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O`
ZINC225208891 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]…`
ZINC2527936 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H…`
ZINC253389827 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O`
ZINC253389828 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H…`
ZINC253389829 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]…`
ZINC25721491 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H…`
ZINC25721497 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC25721524 ZINC	0.706	237.2 Da LogP -2.86 TPSA 128.5	✓ Ro5	✓ Clean	`COC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC34218230 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H…`
ZINC38392638 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@…`
ZINC38392639 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H…`
ZINC4692106 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H…`
ZINC4692107 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@…`
ZINC4692108 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@…`
ZINC4692109 ZINC	0.706	235.2 Da LogP -2.69 TPSA 119.3	✓ Ro5	✓ Clean	`CCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@…`
ZINC6792406 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H…`
ZINC6792408 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@…`
ZINC6792411 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@…`
ZINC6792412 ZINC	0.706	236.2 Da LogP -3.28 TPSA 131.3	1 viol.	✓ Clean	`CNC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@…`
ZINC1532902 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106 ZINC	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC409415373 ZINC	0.697	222.2 Da LogP -3.55 TPSA 145.3	1 viol.	✓ Clean	`NC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC409415374 ZINC	0.697	222.2 Da LogP -3.55 TPSA 145.3	1 viol.	✓ Clean	`NC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC12959005 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC12959016 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O…`
ZINC13548378 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC25726233 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)…`
ZINC3861755 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875255 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875256 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)…`
ZINC3875257 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC3875258 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)…`
ZINC88466482 ZINC	0.694	484.1 Da LogP -2.50 TPSA 264.4	2 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(…`
ZINC40655889 ZINC	0.689	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)…`
ZINC4490939 ZINC	0.689	404.2 Da LogP -2.62 TPSA 217.8	1 viol.	✓ Clean	`O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(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.