Target candidate with partial support; inspect missing evidence before prioritizing.
4 signalsStrengths
Risks / watch
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
- PA4163
- Gene
- PA4163
- Status
- annotated
- Amino acids
- 569
- 3D evidence
- Experimental + AlphaFold DB model
Target profile
Computed evidence for target prioritization.
- Human off-target
- Hit
- Human identity (%)
- 30.315
- Human E-value
- 2.4700000000000002e-21
- Gut microbiome off-target
- Hit
- Essential (DEG)
- N
- Localization
- Cytoplasmic
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.
Sequence
Primary amino-acid sequence viewer.
MIEVTEVSIAELRDALESGRTTAVELVQAYLARIDAYDAPGTPTALNAVVVRNPDALAEAQASDARRARGEPLGPLDGIPYTAKDSYLVKGLTAASGSPAFKDLVAQRDAFTVERLRAAGAICLGKTNMPPMANGGMQRGVYGRAESPYNAAYLTAPFASGSSNGAGTATAASFAAFGLAEETWSSGRGPASNNGLCAYTPSRGVISVRGNWPLTPTMDVVVPYARSMADLLEILDVVVADDPDTRGDLWRMQPWVPIPKASEVRPASYPALAAGAEALAGKRFGVPRMFINADPDAGTSESPGIGGPTGQRIHTRPSVIALWEQARKALEAAGAEVIEVDFPLVSNCEGDRPGAPTVFNRGLVSKEFLHDELWELSAWGFDDFLRANGDPKLNRLADVDGPQIFPHDPGTLPNREGDLAAGMDEYVRMAERGIKPWDRIATLPDGLRGLEETRRIDLEEWMRRLRLDAVLFPTVADVGPADADVNPASADIAWSNGVWVANGNLAIRHLGVPTVTVPMGVMADIGMPVGLTFAGRAYDDSALLRFAAAFESTGSRRIVPPRTPPLASK
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
1- GO:0046872 Binding to a metal ion.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 25 | 297 | InterPro | IPR023631 | Amidase signature domain |
| 2 | 564 | PANTHER | PTHR42678 | AMIDASE |
| 1 | 561 | Gene3D | G3DSA:3.90.1300.10 | Amidase signature (AS) domain |
| 1 | 561 | InterPro | IPR036928 | Amidase signature (AS) superfamily |
| 25 | 297 | Pfam | PF01425 | Amidase |
| 1 | 561 | SUPERFAMILY | SSF75304 | Amidase signature (AS) enzymes |
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...
Structural evidence
2 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
Pocket details Inspect a specific pocket, or open the full viewer
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Inspect mode shows the specific pocket/cavity and hides other active pocket layers. Use Surface when you need the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
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.
Structural and bioactivity evidence are both available for this target.
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 |
|---|---|---|---|---|---|---|
| BTI RCSB PDB | Q6CP22 | 228.3 Da LogP 0.91 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2
|
|
| MLI RCSB PDB | Q0BRB0 | 102.0 Da LogP -3.12 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(=O)[O-]
|
|
| TAR RCSB PDB | Q6CP22 | 150.1 Da LogP -2.12 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
[C@H]([C@@H](C(=O)O)O)(C(=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 |
|---|---|---|---|---|---|---|
| CHEMBL184238 ChEMBL | Q6GMR7 | 8.30 | 338.4 Da LogP 3.87 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
|
| CHEMBL177577 ChEMBL | Q6GMR7 | 7.87 | 334.4 Da LogP 5.11 TPSA 56.0 | 1 viol. | ✓ Clean |
O=C(CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1
|
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 |
|---|---|---|---|---|---|
| ZINC1238258 ZINC | 1.000 | 338.4 Da LogP 3.87 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
|
| ZINC43207849 ZINC | 0.760 | 354.4 Da LogP 3.58 TPSA 101.7 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
|
| ZINC34603442 ZINC | 0.703 | 215.3 Da LogP 0.28 TPSA 67.1 | ✓ Ro5 | ✓ Clean |
NCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
|
| ZINC12359024 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
|
| ZINC13533920 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
|
| ZINC1532740 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O
|
| ZINC1549593 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
|
| ZINC2013424 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
|
| ZINC3581021 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O
|
| ZINC3860635 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
|
| ZINC5783661 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
|
| ZINC6072527 ZINC | 0.692 | 210.1 Da LogP -3.40 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O
|
| ZINC34182012 ZINC | 0.667 | 230.3 Da LogP 0.70 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
O=C1N[C@@H]2[C@H](CCCCCO)SC[C@@H]2N1
|
| ZINC2390999 ZINC | 0.655 | 275.3 Da LogP -1.99 TPSA 172.8 | ✓ Ro5 | ✓ Clean |
NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1532548 ZINC | 0.634 | 244.3 Da LogP 0.80 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
|
| ZINC2169825 ZINC | 0.634 | 244.3 Da LogP 0.80 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
|
| ZINC2169827 ZINC | 0.634 | 244.3 Da LogP 0.80 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21
|
| ZINC3869709 ZINC | 0.634 | 243.3 Da LogP 0.20 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21
|
| ZINC3869710 ZINC | 0.634 | 243.3 Da LogP 0.20 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
|
| ZINC3869711 ZINC | 0.634 | 243.3 Da LogP 0.20 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21
|
| ZINC3869712 ZINC | 0.634 | 243.3 Da LogP 0.20 TPSA 84.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12
|
| ZINC1738990 ZINC | 0.630 | 233.3 Da LogP 3.42 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(OC(=O)NC2CCCCC2)c1
|
| ZINC22052067 ZINC | 0.609 | 301.4 Da LogP -0.09 TPSA 107.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
|
| ZINC59286406 ZINC | 0.609 | 300.4 Da LogP -0.69 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
|
| ZINC13611906 ZINC | 0.600 | 294.4 Da LogP 4.21 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
O=C(CCCCCc1ccccc1)c1nc2ncccc2o1
|
| ZINC1709621 ZINC | 0.600 | 248.2 Da LogP -2.17 TPSA 167.0 | ✓ Ro5 | ✓ Clean |
N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
|
| ZINC1709622 ZINC | 0.600 | 248.2 Da LogP -2.17 TPSA 167.0 | ✓ Ro5 | ✓ Clean |
N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
|
| ZINC1709623 ZINC | 0.600 | 248.2 Da LogP -2.17 TPSA 167.0 | ✓ Ro5 | ✓ Clean |
N[C@@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O
|
| ZINC1709624 ZINC | 0.600 | 248.2 Da LogP -2.17 TPSA 167.0 | ✓ Ro5 | ✓ Clean |
N[C@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O
|
| ZINC1756326 ZINC | 0.600 | 292.3 Da LogP 3.29 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1cccc(OC(=O)NC2CCCCC2)c1
|
| ZINC222024244 ZINC | 0.600 | 283.4 Da LogP 0.99 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NC1CC1
|
| ZINC42113730 ZINC | 0.600 | 290.4 Da LogP 2.00 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(OCC(=O)NC2CCCCCC2)c1
|
| ZINC48391181 ZINC | 0.600 | 283.4 Da LogP 0.99 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CC1
|
| ZINC53464107 ZINC | 0.600 | 283.4 Da LogP 0.99 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NC1CC1
|
| ZINC53464111 ZINC | 0.600 | 283.4 Da LogP 0.99 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NC1CC1
|
| ZINC2299912172 ZINC | 0.592 | 247.3 Da LogP 2.92 TPSA 55.4 | ✓ Ro5 | ✓ Clean |
O=Cc1cccc(OC(=O)NC2CCCCC2)c1
|
| ZINC135163 ZINC | 0.591 | 219.3 Da LogP 3.11 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
O=C(NC1CCCCC1)Oc1ccccc1
|
| ZINC16247657 ZINC | 0.591 | 233.3 Da LogP 3.50 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
O=C(NC1CCCCCC1)Oc1ccccc1
|
| ZINC1560405156 ZINC | 0.588 | 208.1 Da LogP -1.79 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O
|
| ZINC1560405157 ZINC | 0.588 | 208.1 Da LogP -1.79 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O
|
| ZINC12986345 ZINC | 0.587 | 274.4 Da LogP 2.63 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(C(=O)NC2CCCCCCC2)c1
|
| ZINC2391099 ZINC | 0.586 | 274.3 Da LogP -2.59 TPSA 178.6 | ✓ Ro5 | ✓ Clean |
NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
|
| ZINC40091275 ZINC | 0.580 | 262.3 Da LogP 1.22 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cccc(OCC(=O)NC2CCCC2)c1
|
| ZINC2121285 ZINC | 0.578 | 258.3 Da LogP 0.89 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21
|
| ZINC4038545 ZINC | 0.578 | 258.3 Da LogP 0.89 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
|
| ZINC5005298 ZINC | 0.578 | 258.3 Da LogP 0.89 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21
|
| ZINC5224322 ZINC | 0.578 | 258.3 Da LogP 0.89 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
|
| ZINC90514224 ZINC | 0.578 | 258.3 Da LogP 0.89 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12
|
| ZINC27065097 ZINC | 0.574 | 311.5 Da LogP 1.77 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC1CCCC1
|
| ZINC5157321 ZINC | 0.574 | 287.4 Da LogP -0.18 TPSA 90.5 | ✓ Ro5 | ✓ Clean |
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCO
|
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.