Overview
Basic information about this protein and its source genome.
- Accession
- PA4124
- Gene
- hpcB PA4124
- Status
- annotated
- Amino acids
- 307
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- Unknown
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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
4- GO:0008687 Catalysis of the reaction: 3,4-dihydroxyphenylacetate + O2 = 5-formyl-2-hydroxyhepta-2,4-dienedioate + H+.
- GO:0008198 Binding to a ferrous iron ion, Fe(II).
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
- GO:0006725 OBSOLETE. The chemical reactions and pathways involving aromatic compounds, any organic compound characterized by one or more planar rings, each of which contains conjugated double bonds and delocalized pi electrons, as carried out by individual cells.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 12 | 280 | SUPERFAMILY | SSF53213 | LigB-like |
| 3 | 282 | CDD | cd07370 | HPCD |
| 3 | 282 | InterPro | IPR011984 | 3,4-dihydroxyphenylacetate 2,3-dioxygenase |
| 3 | 281 | Gene3D | G3DSA:3.40.830.10 | - |
| 14 | 280 | PANTHER | PTHR30096 | UNCHARACTERIZED |
| 7 | 280 | Pfam | PF02900 | Catalytic LigB subunit of aromatic ring-opening dioxygenase |
| 7 | 280 | InterPro | IPR004183 | Extradiol ring-cleavage dioxygenase, class III enzyme, subunit B |
| 1 | 282 | NCBIfam | TIGR02298 | 3,4-dihydroxyphenylacetate 2,3-dioxygenase |
| 1 | 282 | InterPro | IPR011984 | 3,4-dihydroxyphenylacetate 2,3-dioxygenase |
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...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA4124
|
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 | 0.557 | ||||||
| 5 | 0.435 | ||||||
| 3 | 0.252 |
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.
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 |
|---|---|---|---|---|---|---|
| 2X7 | Q6J1Z6 | 123.1 Da LogP 0.12 TPSA 54.1 | ✓ Ro5 | ✓ Clean |
[H]/N=C/1\C=CC=COC1=O
|
|
| 2XP | Q6J1Z6 | 141.1 Da LogP 0.24 TPSA 78.2 | ✓ Ro5 | ✓ Clean |
[H]/N=C(/C/C=C\C=O)\C(=O)O
|
|
| 4NC | Q6J1Z6 | 155.1 Da LogP 1.01 TPSA 83.6 | ✓ Ro5 | Alert |
c1cc(c(cc1[N+](=O)[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).
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 |
|---|---|---|---|---|---|
| ZINC36019045 | 0.720 | 276.2 Da LogP 2.58 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(-c2cc([N+](=O)[O-])ccc2O)…
|
| ZINC1726237 | 0.667 | 265.0 Da LogP 1.90 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(I)c1
|
| ZINC1750322 | 0.667 | 218.0 Da LogP 2.06 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(Br)c1
|
| ZINC352067517 | 0.667 | 205.2 Da LogP 2.16 TPSA 83.6 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc2cc(O)c(O)cc2c1
|
| ZINC60007417 | 0.667 | 265.0 Da LogP 1.90 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(I)c(O)c1
|
| ZINC91682324 | 0.667 | 218.0 Da LogP 2.06 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(Br)c(O)c1
|
| ZINC31623633 | 0.643 | 290.2 Da LogP 2.51 TPSA 126.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(Cc2cc([N+](=O)[O-])ccc2O)…
|
| ZINC12359019 | 0.633 | 259.2 Da LogP 3.42 TPSA 108.3 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/N=N/c2ccc(O)c(O)c2)cc1
|
| ZINC96068546 | 0.633 | 259.2 Da LogP 3.42 TPSA 108.3 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1
|
| ZINC68675213 | 0.621 | 234.2 Da LogP 2.36 TPSA 106.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2c(O)cc([N+](=O)[O-])cc2c1
|
| ZINC1724272 | 0.600 | 219.2 Da LogP 0.55 TPSA 117.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(S(=O)(=O)O)c1
|
| ZINC201968930 | 0.600 | 218.2 Da LogP -0.05 TPSA 123.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1O
|
| ZINC32914724 | 0.600 | 207.1 Da LogP 2.32 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(C(F)(F)F)c1
|
| ZINC84193183 | 0.600 | 218.2 Da LogP -0.05 TPSA 123.5 | ✓ Ro5 | ✓ Clean |
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1O
|
| ZINC91366454 | 0.600 | 207.1 Da LogP 2.32 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(C(F)(F)F)c(O)c1
|
| ZINC15443205 | 0.581 | 217.2 Da LogP 0.70 TPSA 97.5 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1O
|
| ZINC17158509 | 0.581 | 330.3 Da LogP 2.37 TPSA 151.5 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(/C=N\N=C/c2cc([N+](=O)[O-…
|
| ZINC5732217 | 0.581 | 330.3 Da LogP 2.37 TPSA 151.5 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(/C=N\N=C\c2cc([N+](=O)[O-…
|
| ZINC6861885 | 0.581 | 330.3 Da LogP 2.37 TPSA 151.5 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(/C=N/N=C/c2cc([N+](=O)[O-…
|
| ZINC84191264 | 0.581 | 215.2 Da LogP 2.97 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(-c2ccccc2)c1
|
| ZINC95495694 | 0.581 | 217.2 Da LogP 0.70 TPSA 97.5 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)c1ccc([N+](=O)[O-])cc1O
|
| ZINC1716715 | 0.563 | 234.2 Da LogP 2.36 TPSA 106.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2c([N+](=O)[O-])c(O)ccc2c1
|
| ZINC4615055 | 0.563 | 204.2 Da LogP 2.09 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(-n2cccc2)c(O)c1
|
| ZINC32252508 | 0.560 | 218.2 Da LogP 2.66 TPSA 86.3 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2cc([N+](=O)[O-])ccc2c1
|
| ZINC536953409 | 0.548 | 249.7 Da LogP 3.62 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(-c2ccc(O)c(Cl)c2)cc1
|
| ZINC100004378 | 0.545 | 320.2 Da LogP 2.86 TPSA 161.7 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=…
|
| ZINC146403874 | 0.545 | 223.1 Da LogP 2.20 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(OC(F)(F)F)c(O)c1
|
| ZINC2046903 | 0.545 | 235.2 Da LogP 0.48 TPSA 127.0 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1
|
| ZINC28294429 | 0.545 | 349.3 Da LogP 1.87 TPSA 150.2 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(CN(CO)Cc2cc([N+](=O)[O-])…
|
| ZINC294699 | 0.545 | 211.2 Da LogP 1.51 TPSA 63.4 | ✓ Ro5 | Alert |
C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1O
|
| ZINC35024584 | 0.545 | 214.3 Da LogP 1.68 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
C[S+](C)Cc1cc([N+](=O)[O-])ccc1O
|
| ZINC4014057 | 0.545 | 210.2 Da LogP 1.00 TPSA 83.7 | ✓ Ro5 | ✓ Clean |
CN(C)C(=O)c1cc([N+](=O)[O-])ccc1O
|
| ZINC66111171 | 0.545 | 206.2 Da LogP 0.88 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(-n2cnnc2)c1
|
| ZINC66111174 | 0.545 | 206.2 Da LogP 0.88 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(-n2cnnc2)c(O)c1
|
| ZINC85476722 | 0.545 | 223.1 Da LogP 2.20 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(OC(F)(F)F)c1
|
| ZINC5568338 | 0.543 | 303.2 Da LogP 2.66 TPSA 139.1 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)…
|
| ZINC2168662 | 0.538 | 218.2 Da LogP 2.66 TPSA 86.3 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc2ccc([N+](=O)[O-])cc2c1
|
| ZINC100456108 | 0.529 | 287.2 Da LogP 2.96 TPSA 118.9 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)…
|
| ZINC103653274 | 0.529 | 358.3 Da LogP 2.45 TPSA 151.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(/C=N\CC/N=C\c2cc([N+](=O)…
|
| ZINC15772486 | 0.529 | 406.4 Da LogP 4.42 TPSA 151.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(/N=C/c3cc([N+]…
|
| ZINC1644610 | 0.529 | 406.4 Da LogP 4.42 TPSA 151.5 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(/C=N/c3cc([N+]…
|
| ZINC1670414 | 0.529 | 358.3 Da LogP 2.45 TPSA 151.5 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(/C=N/CC/N=C/c2cc([N+](=O)…
|
| ZINC16997814 | 0.529 | 406.4 Da LogP 4.42 TPSA 151.5 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(O)c(/N=C\c2ccc(/C=N/c3cc([N+]…
|
| ZINC20268444 | 0.529 | 229.2 Da LogP 2.89 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(Cc2ccccc2)c1
|
| ZINC307639619 | 0.529 | 265.1 Da LogP 1.60 TPSA 81.8 | ✓ Ro5 | ✓ Clean |
CC1(C)OB(c2ccc([N+](=O)[O-])cc2O)OC1(C)C
|
| ZINC3153934 | 0.529 | 287.2 Da LogP 2.96 TPSA 118.9 | ✓ Ro5 | Alert |
O=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)…
|
| ZINC35583886 | 0.529 | 243.3 Da LogP 2.78 TPSA 63.4 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1ccc(O)c(C2SCCS2)c1
|
| ZINC36020548 | 0.529 | 438.4 Da LogP 3.42 TPSA 184.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(C(=O)Nc2cc([…
|
| ZINC43190938 | 0.529 | 416.3 Da LogP 1.51 TPSA 167.4 | ✓ Ro5 | ✓ Clean |
O=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(C(=O)c2cc([N+…
|
| ZINC43190941 | 0.529 | 438.4 Da LogP 3.42 TPSA 184.9 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1)c1…
|
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.