Amino acids
257
Annotations
3
Features
15
PDB binders
11
Druggability
0.859
Overview
Basic information about this protein and its source genome.
- Accession
- PA2918
- Gene
- PA2918
- Status
- annotated
- Amino acids
- 257
- Structure source
- AlphaFold
GO
GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
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.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 27.225
- Human E-value
- 5.32e-10
- 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
0.859
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
3 GO
Gene Ontology (GO)
3- GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
- GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
- 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.
Sequence Features
Domain/signature hits from InterPro and related databases.
15 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 10 | 27 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 10 | 27 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 180 | 197 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 180 | 197 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 88 | 99 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 88 | 99 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 159 | 178 | PRINTS | PR00081 | Glucose/ribitol dehydrogenase family signature |
| 159 | 178 | InterPro | IPR002347 | Short-chain dehydrogenase/reductase SDR |
| 9 | 190 | SMART | SM00822 | This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group. |
| 5 | 253 | PANTHER | PTHR48107 | NADPH-DEPENDENT ALDEHYDE REDUCTASE-LIKE PROTEIN, CHLOROPLASTIC-RELATED |
| 1 | 256 | Gene3D | G3DSA:3.40.50.720 | - |
| 4 | 255 | SUPERFAMILY | SSF51735 | NAD(P)-binding Rossmann-fold domains |
| 4 | 255 | InterPro | IPR036291 | NAD(P)-binding domain superfamily |
| 1 | 257 | FunFam | G3DSA:3.40.50.720:FF:000562 | Short-chain dehydrogenase/reductase SDR |
| 16 | 255 | Pfam | PF13561 | Enoyl-(Acyl carrier protein) reductase |
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...
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Medium
Low
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
PA2918
|
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 | 0.859 |
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.
62 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.
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 |
|---|---|---|---|---|---|---|
| 2V4 | K0IB23 | 338.3 Da LogP 1.75 TPSA 111.9 | ✓ Ro5 | Alert |
C[C@]1(Cc2cc(c3c(c2C(=O)C1)C(=O)c4cccc(c4C3=O)O…
|
|
| BEA | Q12634 | 190.3 Da LogP 1.67 TPSA 31.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc2c1n3cn[nH+]c3s2
|
|
| CUE | O93874 | 268.2 Da LogP 3.10 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
|
|
| GEN | O93874 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
|
|
| HHF | O93874 | 254.2 Da LogP 2.87 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C2=C(C(=O)c3ccc(cc3O2)O)O
|
|
| KMP | O93874 | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
|
|
| NID | Q12634 | 175.1 Da LogP 1.80 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
c1cc2c(c(c1)[N+](=O)[O-])C=CC2=O
|
|
| PHH | Q12634 | 271.9 Da LogP 3.97 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1
|
|
| PYQ | Q12634 | 173.2 Da LogP 1.52 TPSA 20.3 | ✓ Ro5 | ✓ Clean |
c1cc2c3c(c1)CCN3C(=O)CC2
|
|
| QSO | O93874 | 284.3 Da LogP 2.88 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O
|
|
| TCL | P71079 | 289.5 Da LogP 5.14 TPSA 29.5 | 1 viol. | ✓ Clean |
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL361197 | O93874 | 6.16 | 238.3 Da LogP 3.44 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1)OCc1ccccc1
|
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 |
|---|---|---|---|---|---|
| ZINC1219 | 1.000 | 268.2 Da LogP 3.10 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
|
| ZINC12358883 | 1.000 | 238.3 Da LogP 3.44 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1)OCc1ccccc1
|
| ZINC1857742182 | 1.000 | 238.3 Da LogP 3.44 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccccc1)OCc1ccccc1
|
| ZINC18825330 | 1.000 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
|
| ZINC18847037 | 1.000 | 284.3 Da LogP 2.88 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
|
| ZINC2012697 | 1.000 | 271.9 Da LogP 3.97 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
|
| ZINC3869768 | 1.000 | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
| ZINC4654730 | 1.000 | 338.3 Da LogP 1.75 TPSA 111.9 | ✓ Ro5 | Alert |
C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=…
|
| ZINC4803379 | 1.000 | 238.3 Da LogP 3.44 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\c1ccccc1)OCc1ccccc1
|
| ZINC6032158 | 1.000 | 338.3 Da LogP 1.75 TPSA 111.9 | ✓ Ro5 | Alert |
C[C@@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3…
|
| ZINC6116596 | 1.000 | 254.2 Da LogP 2.87 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
|
| ZINC6018481 | 0.875 | 298.3 Da LogP 3.18 TPSA 68.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1
|
| ZINC14504998 | 0.844 | 254.3 Da LogP 3.15 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
|
| ZINC39203780 | 0.844 | 268.2 Da LogP 3.10 TPSA 83.8 | ✓ Ro5 | ✓ Clean |
O=c1oc2cc(O)ccc2c2oc3ccc(O)cc3c12
|
| ZINC6093351 | 0.824 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
|
| ZINC304562 | 0.811 | 333.1 Da LogP 3.63 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(Br)cc2)coc2cc(O)cc(O)c12
|
| ZINC5731170 | 0.811 | 288.7 Da LogP 3.52 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(Cl)cc2)coc2cc(O)cc(O)c12
|
| ZINC5997152 | 0.811 | 272.2 Da LogP 3.01 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(F)cc2)coc2cc(O)cc(O)c12
|
| ZINC120273 | 0.806 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
|
| ZINC2149675 | 0.806 | 254.2 Da LogP 2.87 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccccc2)coc2cc(O)cc(O)c12
|
| ZINC57845 | 0.806 | 270.2 Da LogP 2.58 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12
|
| ZINC2888441 | 0.794 | 272.7 Da LogP 4.10 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1)OCc1ccc(Cl)cc1
|
| ZINC3103992 | 0.794 | 272.7 Da LogP 4.10 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(Cl)cc1)OCc1ccccc1
|
| ZINC3228605 | 0.794 | 256.3 Da LogP 3.58 TPSA 26.3 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(F)cc1)OCc1ccccc1
|
| ZINC11865148 | 0.791 | 282.3 Da LogP 3.48 TPSA 59.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(O)cc(C)c3c2=O)cc1
|
| ZINC14811807 | 0.791 | 298.3 Da LogP 3.18 TPSA 68.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1
|
| ZINC18847044 | 0.786 | 284.3 Da LogP 2.88 TPSA 79.9 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
|
| ZINC3869685 | 0.784 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | Alert |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
|
| ZINC6092209 | 0.784 | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | Alert |
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12
|
| ZINC57648 | 0.778 | 254.2 Da LogP 2.87 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12
|
| ZINC103633384 | 0.759 | 296.3 Da LogP 3.03 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1
|
| ZINC4411156 | 0.759 | 296.3 Da LogP 3.03 TPSA 52.6 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/C(=O)OCc1ccccc1)OCc1ccccc1
|
| ZINC2556384 | 0.757 | 282.3 Da LogP 3.41 TPSA 72.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21
|
| ZINC1633891 | 0.750 | 268.3 Da LogP 3.45 TPSA 35.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/C(=O)OCc2ccccc2)cc1
|
| ZINC3874317 | 0.750 | 318.2 Da LogP 1.69 TPSA 151.6 | 1 viol. | Alert |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
|
| ZINC3881558 | 0.750 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
|
| ZINC4537958 | 0.750 | 268.3 Da LogP 3.45 TPSA 35.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C\C(=O)OCc2ccccc2)cc1
|
| ZINC584641356 | 0.750 | 338.2 Da LogP 3.60 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccc(C(F)(F)F)cc2)oc2cc(O)cc(O)c12
|
| ZINC6411540 | 0.750 | 300.3 Da LogP 2.59 TPSA 100.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
|
| ZINC6525249 | 0.750 | 286.2 Da LogP 2.28 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
|
| ZINC4654724 | 0.738 | 322.3 Da LogP 2.05 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)…
|
| ZINC4654725 | 0.738 | 322.3 Da LogP 2.05 TPSA 91.7 | ✓ Ro5 | Alert |
C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
|
| ZINC1678812 | 0.737 | 288.7 Da LogP 3.52 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=c1c(O)c(-c2ccc(Cl)cc2)oc2cc(O)ccc12
|
| ZINC6068882 | 0.737 | 252.3 Da LogP 3.47 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O
|
| ZINC2561259 | 0.733 | 300.3 Da LogP 2.59 TPSA 100.1 | ✓ Ro5 | ✓ Clean |
COc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
|
| ZINC6484607 | 0.733 | 300.3 Da LogP 2.59 TPSA 100.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
|
| ZINC6556076 | 0.733 | 314.3 Da LogP 2.89 TPSA 89.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1OC
|
| ZINC4098600 | 0.730 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | Alert |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
|
| ZINC6536273 | 0.730 | 302.2 Da LogP 1.99 TPSA 131.4 | ✓ Ro5 | Alert |
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
|
| ZINC5998754 | 0.725 | 300.3 Da LogP 2.59 TPSA 100.1 | ✓ Ro5 | ✓ Clean |
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
|
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.