Amino acids
348
Annotations
6
Features
11
PDB binders
14
Druggability
0.878
Overview
Basic information about this protein and its source genome.
- Accession
- PA0998
- Gene
- PA0998 pqsC
- Status
- annotated
- Amino acids
- 348
- Structure source
- Experimental + AlphaFold
EC
GO
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.
GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- 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.
FPocket
0.878
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
5 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
5- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
- GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
- GO:0044550 The chemical reactions and pathways resulting in the formation of secondary metabolites, the compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon.
- GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).
Sequence Features
Domain/signature hits from InterPro and related databases.
11 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 253 | 341 | Pfam | PF08541 | 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III C terminal |
| 253 | 341 | InterPro | IPR013747 | Beta-ketoacyl-[acyl-carrier-protein] synthase III, C-terminal |
| 191 | 348 | Gene3D | G3DSA:3.40.47.10 | - |
| 191 | 348 | InterPro | IPR016039 | Thiolase-like |
| 1 | 190 | Gene3D | G3DSA:3.40.47.10 | - |
| 1 | 190 | InterPro | IPR016039 | Thiolase-like |
| 124 | 200 | Pfam | PF08545 | 3-Oxoacyl-[acyl-carrier-protein (ACP)] synthase III |
| 124 | 200 | InterPro | IPR013751 | Beta-ketoacyl-[acyl-carrier-protein] synthase III, N-terminal |
| 1 | 342 | PANTHER | PTHR34069 | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 3 |
| 7 | 342 | SUPERFAMILY | SSF53901 | Thiolase-like |
| 7 | 342 | InterPro | IPR016039 | Thiolase-like |
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...
Legend
High
Medium
Low
Structural evidence
6 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
PDB
6ET0
|
X-ray | 1.53 Å | A,C |
|
Viewing | |
|
PDB
6ESZ
|
X-ray | 1.84 Å | A,C |
|
Loaded | |
|
PDB
6ET3
|
X-ray | 2.25 Å | A,C |
|
Loaded | |
|
PDB
6ET2
|
X-ray | 2.60 Å | A,C,E,G,I,K,M,O |
|
Loaded | |
|
PDB
6ET1
|
X-ray | 2.65 Å | A,C,E,G |
|
Loaded | |
|
PDB
5DWZ
|
X-ray | 2.04 Å | C,D,F,H |
|
Loaded | |
|
AlphaFold
PA0998
|
AlphaFold | — | — | full sequence | — | Loaded |
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 | 0.878 | ||||||
| 2 | 0.62 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 27.39 | 0.92 | ||||||
| 2 | 6.28 | 0.315 | ||||||
| 3 | 1.67 | 0.028 |
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 | 0.933 |
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.
68 records
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.
| Ligand | Source crystal | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| BU3 | 90.1 Da LogP -0.25 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
C[C@H]([C@@H](C)O)O
|
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 |
|---|---|---|---|---|---|---|
| BE2 | P20582 | 137.1 Da LogP 0.97 TPSA 63.3 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)O)N
|
|
| CO8 | Q9KLJ3 | 893.7 Da LogP 1.03 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…
|
|
| COW | P20582 | 886.7 Da LogP -0.44 TPSA 389.6 | 3 viol. | ✓ Clean |
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OCC1[C@H]([C@H…
|
|
| D1T | P9WNG3 | 174.4 Da LogP 4.06 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCS
|
|
| DAO | P9WNG3 | 200.3 Da LogP 3.99 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)O
|
|
| DCC | P9WNG3 | 949.8 Da LogP 2.59 TPSA 363.6 | 3 viol. | ✓ Clean |
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…
|
|
| DFD | P9WNG3 | 186.3 Da LogP 3.30 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOC=O
|
|
| MDX | P9WNG3 | 218.4 Da LogP 3.51 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
C(CCCCCS)CCCCC(=O)O
|
|
| MLI | Q9KLJ3 | 102.0 Da LogP -3.12 TPSA 80.3 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(=O)[O-]
|
|
| OAX | A7X0K2 | 266.7 Da LogP 1.90 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C(=O)NCN(CC2CC2)C=O)Cl
|
|
| OCA | Q9KLJ3 | 144.2 Da LogP 2.43 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)O
|
|
| UDT | P9WNG3 | 218.4 Da LogP 4.19 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOC(=O)S
|
|
| VZZ | P9WNG3 | 262.4 Da LogP 3.65 TPSA 63.6 | ✓ Ro5 | ✓ Clean |
C(CCCCCOC(=O)S)CCCCC(=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 |
|---|---|---|---|---|---|---|
| B82 | A0A0C7ACN7 | — | 455.3 Da LogP 3.43 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(=O)O
|
| CHEMBL2413690 | A0A0C7ACN7 | — | 455.3 Da LogP 3.43 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O…
|
| CHEMBL2413697 | A0A0C7ACN7 | — | 452.5 Da LogP 4.33 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ccccc3)cc…
|
| CHEMBL503857 | P9WNG3 | — | 294.5 Da LogP 4.64 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOC(=O)SSCCO
|
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 |
|---|---|---|---|---|---|
| ZINC12954423 | 1.000 | 232.4 Da LogP 3.90 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCS
|
| ZINC1529498 | 1.000 | 200.3 Da LogP 3.99 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)O
|
| ZINC1530417 | 1.000 | 228.4 Da LogP 4.77 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC(=O)O
|
| ZINC1628119 | 1.000 | 214.3 Da LogP 4.38 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC(=O)O
|
| ZINC1848552 | 1.000 | 200.3 Da LogP 3.69 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCOC=O
|
| ZINC2164257 | 1.000 | 218.4 Da LogP 3.51 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCS
|
| ZINC59144932 | 1.000 | 202.4 Da LogP 4.84 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCS
|
| ZINC85659563 | 1.000 | 214.3 Da LogP 4.08 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOC=O
|
| ZINC85922387 | 1.000 | 242.4 Da LogP 4.86 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOC=O
|
| ZINC859479 | 1.000 | 455.3 Da LogP 3.43 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1Br
|
| ZINC90745150 | 1.000 | 260.4 Da LogP 4.68 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCS
|
| ZINC138457918 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCC(=O)O
|
| ZINC138458029 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCC(=O)O
|
| ZINC144395054 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC14619628 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCCCCC(=O)O
|
| ZINC196749828 | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCC(=O)O
|
| ZINC2113934076 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC2113934082 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2113934083 | 0.850 | 256.4 Da LogP 4.34 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC2243670 | 0.850 | 228.3 Da LogP 3.56 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCCC(=O)O
|
| ZINC2569203 | 0.850 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCCC(=O)O
|
| ZINC4798470 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCCCC(=O)O
|
| ZINC5973005 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC71418182 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC79244776 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCCC(=O)O
|
| ZINC86037082 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC(=O)CCCCCC(=O)O
|
| ZINC86037089 | 0.850 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCCCC(=O)O
|
| ZINC86039283 | 0.850 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCCCC(=O)O
|
| ZINC3160730 | 0.810 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCC(=O)O
|
| ZINC4582907 | 0.810 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCCC(=O)O
|
| ZINC4727003 | 0.810 | 312.4 Da LogP 4.69 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O
|
| ZINC86037074 | 0.810 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC(=O)CCCC(=O)O
|
| ZINC1230686 | 0.800 | 390.5 Da LogP 2.98 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1C
|
| ZINC2378801 | 0.800 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)CCCCC(=O)O
|
| ZINC754795 | 0.796 | 376.4 Da LogP 2.67 TPSA 103.8 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1
|
| ZINC2113934081 | 0.762 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCC(=O)CCCCCCCCCCC(=O)O
|
| ZINC2243668 | 0.762 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCC(=O)CCCCCCC(=O)O
|
| ZINC2378799 | 0.762 | 200.3 Da LogP 2.78 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCC(=O)CCCCCC(=O)O
|
| ZINC33820423 | 0.762 | 242.4 Da LogP 3.95 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCC(=O)CCCCCCCCC(=O)O
|
| ZINC1230405 | 0.760 | 425.3 Da LogP 4.04 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C)ccc1Br
|
| ZINC1445607 | 0.755 | 406.5 Da LogP 2.68 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)ccc1OC
|
| ZINC32314 | 0.750 | 241.2 Da LogP 2.20 TPSA 80.4 | ✓ Ro5 | Alert |
Nc1ccccc1C(=O)c1ccccc1C(=O)O
|
| ZINC3611569 | 0.750 | 429.3 Da LogP 3.87 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2F)c1
|
| ZINC2387442 | 0.739 | 246.4 Da LogP 4.34 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCCSCCCCC(=O)O
|
| ZINC31778284 | 0.739 | 310.4 Da LogP 4.47 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O
|
| ZINC5540108 | 0.739 | 310.4 Da LogP 4.47 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O
|
| ZINC64633397 | 0.739 | 226.4 Da LogP 4.55 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCC/C=C\CCCCCC(=O)O
|
| ZINC793020 | 0.735 | 411.3 Da LogP 3.73 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Br
|
| ZINC59545320 | 0.727 | 270.4 Da LogP 4.73 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC(=O)CCC(=O)O
|
| ZINC59545336 | 0.727 | 214.3 Da LogP 3.17 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCC(=O)CCC(=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.