Overview
Basic information about this protein and its source genome.
- Accession
- KP13_09908
- Gene
- ANJ86571.1 aroB
- Status
- annotated
- Amino acids
- 364
- Structure source
- AlphaFold + ColabFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Human identity (%)
- 0.0
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 62.57
- DEG E-value
- 5.8e-162
- Localization
- Cytoplasmic
- ColabFold pLDDT
- 95.24
Selected Druggability evidence
AlphaFold / UniProt modelSelected 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)
8- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
- GO:0016838 Catalysis of the cleavage of a carbon-oxygen bond by elimination of a phosphate.
- GO:0003856 Catalysis of the reaction: 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate = 3-dehydroquinate + phosphate.
- GO:0046872 Binding to a metal ion.
- GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
- GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
- GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 12 | 356 | CDD | cd08195 | DHQS |
| 1 | 172 | Gene3D | G3DSA:3.40.50.1970 | - |
| 3 | 353 | PANTHER | PTHR43622 | 3-DEHYDROQUINATE SYNTHASE |
| 11 | 363 | PIRSF | PIRSF001455 | 3dhq_synth |
| 11 | 363 | InterPro | IPR030963 | 3-dehydroquinate synthase family |
| 4 | 356 | SUPERFAMILY | SSF56796 | Dehydroquinate synthase-like |
| 13 | 352 | NCBIfam | TIGR01357 | 3-dehydroquinate synthase |
| 13 | 352 | InterPro | IPR016037 | 3-dehydroquinate synthase AroB |
| 173 | 361 | FunFam | G3DSA:1.20.1090.10:FF:000002 | 3-dehydroquinate synthase |
| 67 | 325 | Pfam | PF01761 | 3-dehydroquinate synthase |
| 67 | 325 | InterPro | IPR030960 | 3-dehydroquinate synthase domain |
| 173 | 360 | Gene3D | G3DSA:1.20.1090.10 | - |
| 1 | 360 | Hamap | MF_00110 | 3-dehydroquinate synthase [aroB]. |
| 1 | 360 | InterPro | IPR016037 | 3-dehydroquinate synthase AroB |
| 1 | 172 | FunFam | G3DSA:3.40.50.1970:FF:000001 | 3-dehydroquinate synthase |
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 + 2Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
AF_A0A0H3GU70
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_09908
|
ColabFold | — | — | 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 |
|---|---|---|---|---|---|---|---|
| 10 | 0.364 | ||||||
| 13 | 0.348 |
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 | 43.47 | 0.97 | ||||||
| 2 | 2.42 | 0.065 | ||||||
| 3 | 1.32 | 0.015 |
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.867 |
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 | 44.83 | 0.972 | ||||||
| 2 | 1.95 | 0.041 |
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 |
|---|---|---|---|---|---|---|
| CAK | Q9S5E2 | 258.2 Da LogP -2.44 TPSA 147.7 | 1 viol. | ✓ Clean |
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)COP(…
|
|
| CRB | P07547 | 270.2 Da LogP -1.89 TPSA 155.5 | 1 viol. | ✓ Clean |
C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=…
|
|
| EXO | Q9S5E2 | 160.2 Da LogP -1.61 TPSA 80.9 | ✓ Ro5 | ✓ Clean |
C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)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).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL281425 | P07639 | 8.27 | 270.2 Da LogP -1.89 TPSA 155.5 | 1 viol. | ✓ Clean |
O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
|
| CHEMBL177846 | P07639 | 6.66 | 254.2 Da LogP -0.86 TPSA 135.3 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@]1(O)CC[C@H](O)[C@@H](CP(=O)(O)O)C1
|
| CHEMBL26862 | P07639 | 6.66 | 254.2 Da LogP -0.86 TPSA 135.3 | ✓ Ro5 | ✓ Clean |
O=C(O)C1(O)CCC(O)C(CP(=O)(O)O)C1
|
| CHEMBL289281 | P07639 | 6.46 | 248.1 Da LogP 0.47 TPSA 135.3 | ✓ Ro5 | Alert |
O=C(O)c1cc(O)c(O)c(CP(=O)(O)O)c1
|
| CHEMBL29553 | P07639 | 6.27 | 254.2 Da LogP -0.86 TPSA 135.3 | ✓ Ro5 | ✓ Clean |
O=C(O)C1(O)CC(O)CC(CP(=O)(O)O)C1
|
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 |
|---|---|---|---|---|---|
| ZINC225723980 | 0.645 | 212.2 Da LogP 0.42 TPSA 115.1 | ✓ Ro5 | Alert |
O=C(O)Cc1cc(C(=O)O)cc(O)c1O
|
| ZINC225723197 | 0.556 | 211.2 Da LogP 0.86 TPSA 81.0 | ✓ Ro5 | Alert |
CN(C)Cc1cc(C(=O)O)cc(O)c1O
|
| ZINC34002992 | 0.545 | 260.1 Da LogP 0.76 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(CP(=O)(O)O)cc(C(=O)O)c1
|
| ZINC4097095 | 0.543 | 244.1 Da LogP -2.08 TPSA 136.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O
|
| ZINC4097096 | 0.543 | 244.1 Da LogP -2.08 TPSA 136.7 | ✓ Ro5 | ✓ Clean |
O=P(O)(O)OC[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O
|
| ZINC13334596 | 0.526 | 222.2 Da LogP 2.30 TPSA 77.8 | ✓ Ro5 | Alert |
CC(C)=CCc1cc(C(=O)O)cc(O)c1O
|
| ZINC255989522 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@H](O)[C@@…
|
| ZINC255989523 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@H](O)[C@H…
|
| ZINC255989524 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@…
|
| ZINC39044667 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@…
|
| ZINC44608494 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@…
|
| ZINC95864639 | 0.500 | 276.2 Da LogP -2.39 TPSA 147.7 | 1 viol. | ✓ Clean |
O=P(O)(O)OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@…
|
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.