Overview
Basic information about this protein and its source genome.
- Accession
- PA3592
- Gene
- PA3592
- Status
- annotated
- Amino acids
- 395
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 36.637
- Human E-value
- 5.600000000000002e-72
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- 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.
Gene Ontology (GO)
2- GO:0008410 Catalysis of the transfer of a coenzyme A (CoA) group from one compound (donor) to another (acceptor).
- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 229 | 320 | Gene3D | G3DSA:3.30.1540.10 | - |
| 229 | 320 | InterPro | IPR044855 | CoA-transferase family III domain 3 superfamily |
| 8 | 353 | Gene3D | G3DSA:3.40.50.10540 | - |
| 8 | 353 | InterPro | IPR023606 | CoA-transferase family III domain 1 superfamily |
| 6 | 393 | SUPERFAMILY | SSF89796 | CoA-transferase family III (CaiB/BaiF) |
| 6 | 393 | InterPro | IPR023606 | CoA-transferase family III domain 1 superfamily |
| 3 | 394 | PANTHER | PTHR48207 | SUCCINATE--HYDROXYMETHYLGLUTARATE COA-TRANSFERASE |
| 8 | 370 | Pfam | PF02515 | CoA-transferase family III |
| 8 | 370 | InterPro | IPR003673 | CoA-transferase family III |
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
PA3592
|
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 | 0.916 | ||||||
| 4 | 0.474 |
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 |
|---|---|---|---|---|---|---|
| BTB | P31572 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
C(CO)N(CCO)C(CO)(CO)CO
|
|
| CAA | O06543 | 851.6 Da LogP -1.36 TPSA 380.7 | 3 viol. | ✓ Clean |
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…
|
|
| CAO | O06644 | 783.5 Da LogP -1.39 TPSA 366.8 | 3 viol. | ✓ Clean |
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…
|
|
| CCQ | P31572 | 910.7 Da LogP -2.51 TPSA 386.7 | 3 viol. | ✓ Clean |
CC(C)(CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]1[C@…
|
|
| MC4 | O06543 | 864.6 Da LogP -1.68 TPSA 386.7 | 3 viol. | ✓ Clean |
C/C(=C(\[O-])/SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO…
|
|
| MRR | O06543 | 991.9 Da LogP 3.61 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCCCCCCCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@…
|
|
| MRS | O06543 | 991.9 Da LogP 3.61 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H…
|
|
| NHE | A0A0H3G7M3 | 207.3 Da LogP 0.80 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
C1CCC(CC1)NCCS(=O)(=O)O
|
|
| OXL | O06644 | 88.0 Da LogP -3.51 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(=O)(C(=O)[O-])[O-]
|
|
| RFC | O06543 | 956.8 Da LogP 1.09 TPSA 365.5 | 3 viol. | ✓ Clean |
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)…
|
|
| SFC | O06543 | 956.8 Da LogP 1.09 TPSA 365.5 | 3 viol. | ✓ Clean |
CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCNC(=O)CCNC(=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 |
|---|---|---|---|---|---|
| ZINC1615342 | 1.000 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
OCCN(CCO)C(CO)(CO)CO
|
| ZINC1710230 | 1.000 | 207.3 Da LogP 0.80 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCNC1CCCCC1
|
| ZINC2004372 | 0.786 | 221.3 Da LogP 1.19 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCNC1CCCCC1
|
| ZINC38364153 | 0.786 | 235.3 Da LogP 1.58 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCCCNC1CCCCC1
|
| ZINC1674993 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1674994 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1674996 | 0.640 | 296.4 Da LogP 0.06 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1529407 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1532680 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1708207 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O
|
| ZINC1708208 | 0.615 | 222.3 Da LogP -1.07 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC1605257 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O
|
| ZINC1605258 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O
|
| ZINC1605259 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O
|
| ZINC1605260 | 0.613 | 280.4 Da LogP 0.39 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O
|
| ZINC2384801 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC4556875 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)O
|
| ZINC4556876 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC4556877 | 0.613 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O
|
| ZINC1569523 | 0.581 | 206.3 Da LogP -0.73 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)NCC(=O)O
|
| ZINC1593212 | 0.581 | 206.3 Da LogP -0.73 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)NCC(=O)O
|
| ZINC2384813 | 0.576 | 236.3 Da LogP -1.37 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
|
| ZINC2384835 | 0.576 | 264.3 Da LogP -0.89 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
|
| ZINC2390943 | 0.576 | 248.3 Da LogP 0.29 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C
|
| ZINC4557150 | 0.576 | 236.3 Da LogP -1.37 TPSA 112.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)O
|
| ZINC4899465 | 0.576 | 411.6 Da LogP 0.63 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC…
|
| ZINC64219373 | 0.576 | 411.6 Da LogP 0.63 TPSA 121.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)…
|
| ZINC11755051 | 0.567 | 204.3 Da LogP 0.94 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)[C@@H](N)CCSC
|
| ZINC57358674 | 0.567 | 205.3 Da LogP 1.41 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)OC(C)(C)C
|
| ZINC57933694 | 0.567 | 205.3 Da LogP 1.41 TPSA 52.3 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)OC(C)(C)C
|
| ZINC62725402 | 0.567 | 204.3 Da LogP 0.94 TPSA 46.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)C(=O)[C@H](N)CCSC
|
| ZINC2522690 | 0.563 | 220.3 Da LogP -0.34 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)NCCC(=O)O
|
| ZINC19367005 | 0.560 | 224.4 Da LogP 2.83 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
C1CCC(NCCNC2CCCCC2)CC1
|
| ZINC26468763 | 0.559 | 243.3 Da LogP -1.35 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCN[C@@H]1CCS(=O)(=O)C1
|
| ZINC26468770 | 0.559 | 243.3 Da LogP -1.35 TPSA 100.5 | ✓ Ro5 | ✓ Clean |
O=S(=O)(O)CCN[C@H]1CCS(=O)(=O)C1
|
| ZINC5188799 | 0.556 | 280.5 Da LogP 4.39 TPSA 24.1 | ✓ Ro5 | ✓ Clean |
C(CCCNC1CCCCC1)CCNC1CCCCC1
|
| ZINC1698833 | 0.552 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCSC(F)(F)F)C(=O)O
|
| ZINC2041757 | 0.552 | 203.2 Da LogP 1.04 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
N[C@H](CCSC(F)(F)F)C(=O)O
|
| ZINC1576323 | 0.543 | 263.3 Da LogP -1.49 TPSA 135.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O
|
| ZINC1576325 | 0.543 | 263.3 Da LogP -1.49 TPSA 135.5 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)O
|
| ZINC2390945 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
|
| ZINC2516118 | 0.543 | 278.3 Da LogP -0.50 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
|
| ZINC4557160 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O
|
| ZINC4557161 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC4557162 | 0.543 | 262.4 Da LogP 0.68 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O
|
| ZINC3055005 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O
|
| ZINC3055007 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC3055010 | 0.542 | 204.2 Da LogP -0.63 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O
|
| ZINC2033572 | 0.531 | 222.3 Da LogP 0.37 TPSA 66.6 | ✓ Ro5 | ✓ Clean |
CN(C)C(=S)SCC[C@@H](N)C(=O)O
|
| ZINC62725433 | 0.531 | 204.3 Da LogP 0.98 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CC[C@@H](C)NC(=O)[C@H](N)CCSC
|
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.