Protein target profile

PA0030

hypothetical protein

Genome: NC_002516.2

Gene: PA0030 3D evidence: AlphaFold DB model UniProt Q9I7A0
Export view
Length 307
Pocket druggability 0.717
Ligand records 59
EC / GO 0 / 8
Target summary

Promising target candidate with multiple supporting evidence streams.

5 signals

Strengths

No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Strong predicted binding pocket FPocket selected-pocket score 0.72. This is a computational pocket signal, not binding validation. Structure available AlphaFold DB model Ligand evidence via structure/bioactivity 9 structural and 0 bioactivity records.

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
PA0030
Assembly
Pseudomonas aeruginosa PAO1, complete genome
Gene
PA0030
Status
annotated
Amino acids
307
3D evidence
AlphaFold DB model
GO
GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter. 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:0033265 Binding to choline, the amine 2-hydroxy-N,N,N-trimethylethanaminium. GO:1901682 Enables the transfer of a sulfur compound from one side of a membrane to the other. GO:0042425 The chemical reactions and pathways resulting in the formation of choline (2-hydroxyethyltrimethylammonium), an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine. GO:0015871 The directed movement of choline into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Choline (2-hydroxyethyltrimethylammonium) is an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine.

Target profile

Computed evidence for target prioritization.

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

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 0.717
Structure –
Pocket –

Sequence

Primary amino-acid sequence viewer.

MNRLPTCLLAATLFLGSASLYAEDPACARVRLADPGWSDIAVTNATAAFLLESLGYQVKIDTLSVPIIYGGLRDGQVDAFLGGWMPAHQDYHDKFVASGQVERLGRNLDGTRFTLAVPRYVWDAGVHRFEDLAAQGQRFNRKLYGIGSGAPANQSIQKMIDANQFGLGDWKLVESSEQAMLAELGRAEKRQRWLVFLGWTPHPMNIRHDLRYLEGGEQYFGDRGQVYTLARKGYAAQCPNPARLLANLRFDLDMENRLMSDALEGTATPASATRAWLKANPRVLEAWLQGVTSRDGGDALAAVRGQP

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

8
  • GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter.
  • 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:0033265 Binding to choline, the amine 2-hydroxy-N,N,N-trimethylethanaminium.
  • GO:1901682 Enables the transfer of a sulfur compound from one side of a membrane to the other.
  • GO:0042425 The chemical reactions and pathways resulting in the formation of choline (2-hydroxyethyltrimethylammonium), an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine.
  • GO:0015871 The directed movement of choline into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Choline (2-hydroxyethyltrimethylammonium) is an amino alcohol that occurs widely in living organisms as a constituent of certain types of phospholipids and in the neurotransmitter acetylcholine.
  • GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
  • GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records
Show feature table
Start End DB Term Name
1 22 Phobius SIGNAL_PEPTIDE Signal peptide region
30 288 Gene3D G3DSA:3.40.190.10 -
23 307 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1 3 Phobius SIGNAL_PEPTIDE_N_REGION N-terminal region of a signal peptide.
16 22 Phobius SIGNAL_PEPTIDE_C_REGION C-terminal region of a signal peptide.
22 295 SUPERFAMILY SSF53850 Periplasmic binding protein-like II
1 22 SignalP_GRAM_NEGATIVE SignalP-noTM SignalP-noTM
22 305 NCBIfam TIGR03414 choline ABC transporter substrate-binding protein
22 305 InterPro IPR017783 Choline ABC transporter, substrate-binding protein
111 220 Gene3D G3DSA:3.40.190.100 -
111 220 FunFam G3DSA:3.40.190.100:FF:000002 Choline ABC transporter substrate-binding protein
30 291 CDD cd13640 PBP2_ChoX
30 291 InterPro IPR017783 Choline ABC transporter, substrate-binding protein
29 279 Pfam PF04069 Substrate binding domain of ABC-type glycine betaine transport system
29 279 InterPro IPR007210 ABC-type glycine betaine transport system, substrate-binding domain
4 15 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; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

3D visualization script Full viewer

Loading 3D structure...

Legend High Medium Low

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 PA0030
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
0.717
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.

59 records
Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 59 via homologs
Structural ligands 9 0 loaded crystals
Bioactive compounds 0 50 ZINC proposed compounds
Drug-like & clean 36 0 PAINS alerts
Best available ligand signal
2BA PDB via homolog 658.4 Da · LogP -1.63 · TPSA 309.7 Open detail RCSB PDB
Detail RCSB PDB 2BA PDB via homolog
Detail RCSB PDB 313 PDB via homolog
Detail RCSB PDB 3Q7 PDB via homolog
Detail RCSB PDB ACH PDB via homolog

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.

Show only:
Ligand Source crystal UniProt (homolog) MW · LogP · TPSA Lipinski PAINS SMILES
2BA RCSB PDB
7AHH
A0A0V8ETW8 658.4 Da LogP -1.63 TPSA 309.7 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)C…
313 RCSB PDB
3CHG
P46922 122.2 Da LogP 0.33 TPSA 37.3 ✓ Ro5 ✓ Clean CS(C)CC(=O)O
3Q7 RCSB PDB
5NXX
P46922 178.1 Da LogP 0.07 TPSA 40.1 ✓ Ro5 ✓ Clean C[As+](C)(C)CC(=O)[O-]
ACH RCSB PDB
2RIN
Q92N37 146.2 Da LogP 0.26 TPSA 26.3 ✓ Ro5 ✓ Clean CC(=O)OCC[N+](C)(C)C
ANP RCSB PDB
7AHH
A0A0V8ETW8 506.2 Da LogP -2.06 TPSA 281.9 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
B3P RCSB PDB
3L6G
Q7DAU8 282.3 Da LogP -4.01 TPSA 145.4 1 viol. ✓ Clean C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
BET RCSB PDB
7AHD
A0A0V8ETW8 118.2 Da LogP -0.22 TPSA 37.3 ✓ Ro5 ✓ Clean C[N+](C)(C)CC(=O)O
CHT RCSB PDB
2REG
Q92N37 104.2 Da LogP -0.32 TPSA 20.2 ✓ Ro5 ✓ Clean C[N+](C)(C)CCO
PBE RCSB PDB
2B4M
P46922 144.2 Da LogP 0.31 TPSA 37.3 ✓ Ro5 ✓ Clean C[N+]1(CCC[C@H]1C(=O)O)C

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.