Overview
Basic information about this protein and its source genome.
- Accession
- PA4333
- Gene
- PA4333
- Status
- annotated
- Amino acids
- 507
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- 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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0051539 Binding to a 4 iron, 4 sulfur (4Fe-4S) cluster; this cluster consists of four iron atoms, with the inorganic sulfur atoms found between the irons and acting as bridging ligands.
- GO:0004333 Catalysis of the reaction: (S)-malate = fumarate + H2O.
- GO:0046872 Binding to a metal ion.
- GO:0006091 The chemical reactions and pathways resulting in the formation of precursor metabolites, substances from which energy is derived, and any process involved in the liberation of energy from these substances.
- GO:0016829 Catalysis of the cleavage of C-C, C-O, C-N and other bonds by other means than by hydrolysis or oxidation, or conversely adding a group to a double bond. They differ from other enzymes in that two substrates are involved in one reaction direction, but only one in the other direction. When acting on the single substrate, a molecule is eliminated and this generates either a new double bond or a new ring.
- GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 289 | 488 | Pfam | PF05683 | Fumarase C-terminus |
| 289 | 488 | InterPro | IPR004647 | Fe-S hydro-lyase, tartrate dehydratase beta-type, catalytic domain |
| 12 | 286 | NCBIfam | TIGR00722 | hydrolyase, tartrate alpha subunit/fumarate domain protein, Fe-S type |
| 12 | 286 | InterPro | IPR004646 | Fe-S hydro-lyase, tartrate dehydratase alpha-type, catalytic domain |
| 318 | 487 | SUPERFAMILY | SSF117457 | FumA C-terminal domain-like |
| 318 | 487 | InterPro | IPR036660 | Fe-S hydro-lyase, tartrate dehydratase beta-type, catalytic domain superfamily |
| 309 | 488 | Gene3D | G3DSA:3.20.130.10 | - |
| 309 | 488 | InterPro | IPR036660 | Fe-S hydro-lyase, tartrate dehydratase beta-type, catalytic domain superfamily |
| 326 | 486 | NCBIfam | TIGR00723 | FumA C-terminus/TtdB family hydratase beta subunit |
| 326 | 486 | InterPro | IPR004647 | Fe-S hydro-lyase, tartrate dehydratase beta-type, catalytic domain |
| 1 | 506 | PIRSF | PIRSF001394 | Fe_dep_fumar_hy |
| 1 | 506 | InterPro | IPR011167 | Iron-dependent fumarate hydratase |
| 3 | 487 | PANTHER | PTHR30389 | FUMARATE HYDRATASE-RELATED |
| 11 | 285 | Pfam | PF05681 | Fumarate hydratase (Fumerase) |
| 11 | 285 | InterPro | IPR004646 | Fe-S hydro-lyase, tartrate dehydratase alpha-type, catalytic domain |
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
PA4333
|
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 |
|---|---|---|---|---|---|---|---|
| 2 | 0.805 | ||||||
| 9 | 0.292 |
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 |
|---|---|---|---|---|---|---|
| F3S | E9AE57 | 295.8 Da LogP 2.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
S1[Fe]2S[Fe]3[S]2[Fe]1S3
|
|
| FUM | E9AE57 | 116.1 Da LogP -0.29 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C(=O)O)\C(=O)O
|
|
| JYD | E9AE57 | 150.2 Da LogP -0.16 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C([C@@H](C(=O)O)S)C(=O)O
|
|
| LMR | E9AE57 | 134.1 Da LogP -1.09 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C([C@@H](C(=O)O)O)C(=O)O
|
|
| MLA | E9AE57 | 104.1 Da LogP -0.45 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(C(=O)O)C(=O)O
|
|
| SIN | E9AE57 | 118.1 Da LogP -0.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=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 |
|---|---|---|---|---|---|
| ZINC71773889 | 0.667 | 206.1 Da LogP -1.77 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O
|
| ZINC1529497 | 0.615 | 230.3 Da LogP 3.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCC(=O)O
|
| ZINC1531045 | 0.615 | 202.2 Da LogP 2.28 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCC(=O)O
|
| ZINC1593115 | 0.615 | 216.3 Da LogP 2.67 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCC(=O)O
|
| ZINC1700020 | 0.615 | 244.3 Da LogP 3.45 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCC(=O)O
|
| ZINC3860440 | 0.615 | 258.4 Da LogP 3.84 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCC(=O)O
|
| ZINC3861298 | 0.615 | 286.4 Da LogP 4.62 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCC(=O)O
|
| ZINC5113062 | 0.615 | 272.4 Da LogP 4.23 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCC(=O)O
|
| ZINC1572706 | 0.563 | 260.2 Da LogP -1.05 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O
|
| ZINC1728397 | 0.533 | 233.2 Da LogP -0.29 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCN(CCC(=O)O)CCC(=O)O
|
| ZINC2517013 | 0.533 | 250.2 Da LogP 0.89 TPSA 111.9 | ✓ Ro5 | ✓ Clean |
O=C(O)CCP(CCC(=O)O)CCC(=O)O
|
| ZINC1697439 | 0.529 | 219.5 Da LogP 1.79 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)C(Cl)(Cl)Cl
|
| ZINC35465466 | 0.529 | 244.3 Da LogP 2.24 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCC(=O)CCC(=O)O
|
| ZINC39208104 | 0.529 | 262.2 Da LogP -0.20 TPSA 127.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)OCCOC(=O)CCC(=O)O
|
| ZINC100473925 | 0.500 | 256.2 Da LogP -1.50 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O
|
| ZINC138079998 | 0.500 | 212.0 Da LogP 1.41 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C=C(I)CC(=O)O
|
| ZINC145743383 | 0.500 | 266.2 Da LogP 0.77 TPSA 129.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCP(=O)(CCC(=O)O)CCC(=O)O
|
| ZINC1542984448 | 0.500 | 470.5 Da LogP 0.07 TPSA 148.4 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
|
| ZINC1577651 | 0.500 | 234.2 Da LogP -0.66 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
|
| ZINC1577652 | 0.500 | 234.2 Da LogP -0.66 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
|
| ZINC1577653 | 0.500 | 234.2 Da LogP -0.66 TPSA 149.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O
|
| ZINC1586444 | 0.500 | 210.2 Da LogP -0.65 TPSA 108.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCS(=O)(=O)CCC(=O)O
|
| ZINC1679042 | 0.500 | 256.2 Da LogP -1.50 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)O
|
| ZINC1753095 | 0.500 | 238.3 Da LogP 1.40 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCSCCSCCC(=O)O
|
| ZINC22028383 | 0.500 | 204.2 Da LogP -0.88 TPSA 98.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCNCCNCCC(=O)O
|
| ZINC22576322 | 0.500 | 348.4 Da LogP -0.51 TPSA 155.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
|
| ZINC26897400 | 0.500 | 286.4 Da LogP 3.41 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC3074813 | 0.500 | 258.3 Da LogP 2.63 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCC(=O)CCCCCC(=O)O
|
| ZINC34423725 | 0.500 | 342.5 Da LogP 4.97 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCC(=O)CCCCCCCCC(=O)O
|
| ZINC35977596 | 0.500 | 294.3 Da LogP 0.00 TPSA 111.5 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCOCCC(=O)O
|
| ZINC38682833 | 0.500 | 286.3 Da LogP -0.61 TPSA 115.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1
|
| ZINC39383060 | 0.500 | 206.2 Da LogP -0.03 TPSA 93.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCC(=O)O
|
| ZINC39427081 | 0.500 | 250.2 Da LogP -0.01 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCC(=O)O
|
| ZINC4822898 | 0.500 | 272.3 Da LogP 3.02 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCC(=O)CCCCCC(=O)O
|
| ZINC4822900 | 0.500 | 300.4 Da LogP 3.80 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCC(=O)CCCCCC(=O)O
|
| ZINC4866352 | 0.500 | 282.3 Da LogP -1.06 TPSA 115.2 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
|
| ZINC71257127 | 0.500 | 426.5 Da LogP 0.05 TPSA 139.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)O
|
| ZINC71257128 | 0.500 | 338.4 Da LogP 0.02 TPSA 120.8 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCOCCOCCC(=O)O
|
| ZINC79016464 | 0.500 | 382.4 Da LogP 0.04 TPSA 130.0 | ✓ Ro5 | ✓ Clean |
O=C(O)CCOCCOCCOCCOCCOCCOCCC(=O)O
|
| ZINC8616656 | 0.500 | 256.2 Da LogP -1.50 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
O=C(O)C=CC(=O)NCCNC(=O)C=CC(=O)O
|
| ZINC90623560 | 0.500 | 256.2 Da LogP -1.50 TPSA 132.8 | ✓ Ro5 | ✓ Clean |
O=C(O)/C=C\C(=O)NCCNC(=O)/C=C/C(=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.