Protein profile
PA5221
2-octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol hydroxylase
Genome: NC_002516.2
Amino acids
405
Annotations
7
Features
24
PDB binders
4
Druggability
0.935
Overview
Basic information about this protein and its source genome.
- Accession
- PA5221
- Gene
- PA5221
- Status
- annotated
- Amino acids
- 405
- Structure source
- AlphaFold
GO
GO:0110142 A protein complex composed of enzymes and accessory factors of the ubiquinone (CoQ) biosynthesis pathway. In E. coli, the complex is composed of seven proteins: UbiE, F, G, H, I, J and K. In eukaryotes, the complex is located on the matrix face of the inner mitochondrial membrane and includes COQ3, COQ4, COQ5, COQ6, COQ7, COQ9.
GO:0019168 Catalysis of the reaction: a 2-(all-trans-polyprenyl)phenol + NADPH + O2 + H+ = a 3-(all-trans-polyprenyl)benzene-1,2-diol + NADP+ + H2O.
GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
GO:0016709 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from NADH or NADPH and one other donor, and one atom of oxygen is incorporated into one donor.
GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 33.152
- Human E-value
- 1.5400000000000001e-22
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- Localization
- CytoplasmicMembrane
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
0.935
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
7 GO
Gene Ontology (GO)
7- GO:0110142 A protein complex composed of enzymes and accessory factors of the ubiquinone (CoQ) biosynthesis pathway. In E. coli, the complex is composed of seven proteins: UbiE, F, G, H, I, J and K. In eukaryotes, the complex is located on the matrix face of the inner mitochondrial membrane and includes COQ3, COQ4, COQ5, COQ6, COQ7, COQ9.
- GO:0019168 Catalysis of the reaction: a 2-(all-trans-polyprenyl)phenol + NADPH + O2 + H+ = a 3-(all-trans-polyprenyl)benzene-1,2-diol + NADP+ + H2O.
- GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
- GO:0006744 The chemical reactions and pathways resulting in the formation of ubiquinone, a lipid-soluble electron-transporting coenzyme.
- GO:0016709 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from NADH or NADPH and one other donor, and one atom of oxygen is incorporated into one donor.
- GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.
- GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
Sequence Features
Domain/signature hits from InterPro and related databases.
24 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 21 | 405 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 2 | 394 | PANTHER | PTHR43876 | UBIQUINONE BIOSYNTHESIS MONOOXYGENASE COQ6, MITOCHONDRIAL |
| 4 | 346 | Pfam | PF01494 | FAD binding domain |
| 4 | 346 | InterPro | IPR002938 | FAD-binding domain |
| 4 | 394 | NCBIfam | TIGR01988 | ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6 family |
| 4 | 394 | InterPro | IPR010971 | Ubiquinone biosynthesis hydroxylase UbiH/COQ6 |
| 264 | 394 | FunFam | G3DSA:3.50.50.60:FF:000021 | Ubiquinone biosynthesis monooxygenase COQ6 |
| 267 | 405 | Gene3D | G3DSA:3.50.50.60 | - |
| 267 | 405 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 1 | 221 | Gene3D | G3DSA:3.50.50.60 | - |
| 1 | 221 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 1 | 18 | SignalP_EUK | SignalP-noTM | SignalP-noTM |
| 1 | 400 | SUPERFAMILY | SSF51905 | FAD/NAD(P)-binding domain |
| 1 | 400 | InterPro | IPR036188 | FAD/NAD(P)-binding domain superfamily |
| 5 | 13 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 1 | 4 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 298 | 311 | ProSitePatterns | PS01304 | ubiH/COQ6 monooxygenase family signature. |
| 298 | 311 | InterPro | IPR018168 | Ubiquinone biosynthesis hydroxylase, UbiH/UbiF/VisC/COQ6, conserved site |
| 1 | 20 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 14 | 20 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 284 | 299 | PRINTS | PR00420 | Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature |
| 156 | 171 | PRINTS | PR00420 | Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature |
| 4 | 26 | PRINTS | PR00420 | Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature |
| 299 | 315 | PRINTS | PR00420 | Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature |
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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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
PA5221
|
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 |
|---|---|---|---|---|---|---|---|
| 3 | 0.935 | ||||||
| 9 | 0.294 |
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.
58 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 |
|---|---|---|---|---|---|---|
| 61M | Q9HWJ1 | 179.2 Da LogP 0.93 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C(=O)CC(=O)O)N
|
|
| 7ZR | P38169 | 421.5 Da LogP 3.54 TPSA 120.7 | ✓ Ro5 | Alert |
COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+]…
|
|
| PM0 | Q194P4 | 1093.1 Da LogP 0.79 TPSA 355.0 | 3 viol. | ✓ Clean |
Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@…
|
|
| RFP | F2R776 | 823.0 Da LogP 4.34 TPSA 220.1 | 3 viol. | Alert |
Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3629571 | P38169 | 7.13 | 259.1 Da LogP 2.90 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
|
| CHEMBL626 | Q92206 | 6.50 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
|
| CHEMBL5206822 | Q92206 | 6.21 | 449.5 Da LogP 2.36 TPSA 107.4 | ✓ Ro5 | ✓ Clean |
CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn…
|
| CHEMBL5180750 | Q92206 | 6.08 | 364.4 Da LogP 2.09 TPSA 78.3 | ✓ Ro5 | ✓ Clean |
O=C(N[C@H](Cc1ccccc1)Cn1cncn1)c1ccc2c(c1)OCCO2
|
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 |
|---|---|---|---|---|---|
| ZINC1530977 | 1.000 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
|
| ZINC1546077 | 1.000 | 421.5 Da LogP 3.54 TPSA 120.7 | ✓ Ro5 | Alert |
COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)…
|
| ZINC1903865514 | 1.000 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(CC=Cc1ccccc1)Cc1cccc2ccccc12
|
| ZINC33994919 | 1.000 | 259.1 Da LogP 2.90 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC34607439 | 1.000 | 259.1 Da LogP 2.90 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC7997897 | 1.000 | 287.4 Da LogP 4.99 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C\c1ccccc1)Cc1cccc2ccccc12
|
| ZINC90685997 | 1.000 | 259.1 Da LogP 2.90 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC90685998 | 1.000 | 259.1 Da LogP 2.90 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(Cl)c(Cl)c1)[C@H]1C[C@H]1C(=O)O
|
| ZINC33739309 | 0.774 | 406.4 Da LogP 3.43 TPSA 145.3 | ✓ Ro5 | Alert |
O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3cccc([N+]…
|
| ZINC69456227 | 0.763 | 435.5 Da LogP 3.84 TPSA 120.7 | ✓ Ro5 | Alert |
COc1cc(C)c(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])…
|
| ZINC69452829 | 0.750 | 439.4 Da LogP 3.68 TPSA 120.7 | ✓ Ro5 | Alert |
COc1cc(F)c(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])…
|
| ZINC8715552 | 0.714 | 301.2 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1CCCC[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC8715554 | 0.714 | 301.2 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1CCCC[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC8715556 | 0.714 | 301.2 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC8715559 | 0.714 | 301.2 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O
|
| ZINC95634167 | 0.714 | 299.2 Da LogP 3.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1CC=CC[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC95634168 | 0.714 | 299.2 Da LogP 3.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC95634169 | 0.714 | 299.2 Da LogP 3.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
|
| ZINC95634170 | 0.714 | 299.2 Da LogP 3.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(Cl)c(Cl)c1)[C@H]1CC=CC[C@H]1C(=O)O
|
| ZINC575615817 | 0.703 | 316.4 Da LogP 1.50 TPSA 78.3 | ✓ Ro5 | ✓ Clean |
CC(C)[C@@H](Cn1cncn1)NC(=O)c1cccc2c1OCCO2
|
| ZINC575615818 | 0.703 | 316.4 Da LogP 1.50 TPSA 78.3 | ✓ Ro5 | ✓ Clean |
CC(C)[C@H](Cn1cncn1)NC(=O)c1cccc2c1OCCO2
|
| ZINC31903717 | 0.672 | 375.4 Da LogP 3.83 TPSA 102.2 | ✓ Ro5 | Alert |
Cc1ccc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)…
|
| ZINC13356583 | 0.667 | 207.2 Da LogP 1.71 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
Nc1ccccc1C(=O)CCCC(=O)O
|
| ZINC34214950 | 0.667 | 224.6 Da LogP 2.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1C[C@H]1C(=O)c1ccc(Cl)cc1
|
| ZINC34214951 | 0.667 | 224.6 Da LogP 2.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)cc1
|
| ZINC34214952 | 0.667 | 224.6 Da LogP 2.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)cc1
|
| ZINC34214953 | 0.667 | 224.6 Da LogP 2.24 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(Cl)cc1)[C@H]1C[C@H]1C(=O)O
|
| ZINC2854030 | 0.661 | 385.4 Da LogP 3.99 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)…
|
| ZINC5720784 | 0.661 | 385.4 Da LogP 4.39 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1…
|
| ZINC1178536 | 0.661 | 357.4 Da LogP 4.48 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)cc1OC
|
| ZINC19974545 | 0.655 | 455.4 Da LogP 4.39 TPSA 77.5 | ✓ Ro5 | Alert |
COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC
|
| ZINC343704 | 0.643 | 208.2 Da LogP 1.04 TPSA 91.7 | ✓ Ro5 | ✓ Clean |
O=C(O)CC(=O)c1ccccc1C(=O)O
|
| ZINC152213 | 0.638 | 342.4 Da LogP 4.40 TPSA 74.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
|
| ZINC239025564 | 0.634 | 695.8 Da LogP 3.63 TPSA 195.0 | 2 viol. | Alert |
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…
|
| ZINC239025565 | 0.634 | 695.8 Da LogP 3.63 TPSA 195.0 | 2 viol. | Alert |
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…
|
| ZINC239025566 | 0.634 | 695.8 Da LogP 3.63 TPSA 195.0 | 2 viol. | Alert |
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…
|
| ZINC239025567 | 0.634 | 695.8 Da LogP 3.63 TPSA 195.0 | 2 viol. | Alert |
CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C…
|
| ZINC1059491 | 0.633 | 211.3 Da LogP 2.69 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
Nc1ccccc1C(=O)Cc1ccccc1
|
| ZINC2384471 | 0.633 | 327.4 Da LogP 4.47 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
COc1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
|
| ZINC28248525 | 0.632 | 376.5 Da LogP 3.63 TPSA 77.5 | ✓ Ro5 | Alert |
COc1ccc(S(=O)(=O)Nc2nc(-c3cccc(OC)c3)cs2)cc1
|
| ZINC1393765 | 0.630 | 235.3 Da LogP 2.76 TPSA 68.1 | ✓ Ro5 | ✓ Clean |
CNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
|
| ZINC1189243 | 0.629 | 357.4 Da LogP 4.48 TPSA 86.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(OC)c(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)…
|
| ZINC5177415 | 0.627 | 327.4 Da LogP 4.47 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
COc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
|
| ZINC4801947 | 0.622 | 237.3 Da LogP 3.83 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C\c1ccccc1)Cc1ccccc1
|
| ZINC6437399 | 0.622 | 237.3 Da LogP 3.83 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/c1ccccc1)Cc1ccccc1
|
| ZINC11615633 | 0.615 | 433.5 Da LogP 3.59 TPSA 106.6 | ✓ Ro5 | Alert |
COc1cccc(-c2csc(NS(=O)(=O)c3ccc(OC)c(NC(C)=O)c3…
|
| ZINC1637100 | 0.615 | 482.5 Da LogP 4.67 TPSA 140.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccc([N+](=…
|
| ZINC1530981 | 0.614 | 291.4 Da LogP 4.88 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
|
| ZINC1857742942 | 0.614 | 291.4 Da LogP 4.88 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12
|
| ZINC4467397 | 0.614 | 291.4 Da LogP 4.88 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(C/C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
|
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.