Amino acids
455
Annotations
4
Features
32
PDB binders
23
Druggability
0.59
Overview
Basic information about this protein and its source genome.
- Accession
- PA2518
- Gene
- PA2518 xylX
- Status
- annotated
- Amino acids
- 455
- Structure source
- AlphaFold
GO
GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0005506 Binding to an iron (Fe) ion.
GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.
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
0.59
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
4 GO
Gene Ontology (GO)
4- GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
- GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
- GO:0005506 Binding to an iron (Fe) ion.
- GO:0044237 OBSOLETE. The chemical reactions and pathways by which individual cells transform chemical substances.
Sequence Features
Domain/signature hits from InterPro and related databases.
32 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 46 | 134 | ProSiteProfiles | PS51296 | Rieske [2Fe-2S] iron-sulfur domain profile. |
| 46 | 134 | InterPro | IPR017941 | Rieske [2Fe-2S] iron-sulphur domain |
| 45 | 129 | Pfam | PF00355 | Rieske [2Fe-2S] domain |
| 45 | 129 | InterPro | IPR017941 | Rieske [2Fe-2S] iron-sulphur domain |
| 11 | 164 | SUPERFAMILY | SSF50022 | ISP domain |
| 11 | 164 | InterPro | IPR036922 | Rieske [2Fe-2S] iron-sulphur domain superfamily |
| 46 | 168 | CDD | cd03542 | Rieske_RO_Alpha_HBDO |
| 194 | 434 | CDD | cd08879 | RHO_alpha_C_AntDO-like |
| 6 | 442 | PANTHER | PTHR43756 | CHOLINE MONOOXYGENASE, CHLOROPLASTIC |
| 6 | 442 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 164 | 445 | SUPERFAMILY | SSF55961 | Bet v1-like |
| 196 | 385 | Pfam | PF00848 | Ring hydroxylating alpha subunit (catalytic domain) |
| 196 | 385 | InterPro | IPR015879 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit, C-terminal domain |
| 189 | 211 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 189 | 211 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 60 | 75 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 60 | 75 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 30 | 55 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 30 | 55 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 102 | 122 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 102 | 122 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 148 | 174 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 148 | 174 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 81 | 101 | PRINTS | PR00090 | Ring hydroxylating dioxygenase alpha-subunit signature |
| 81 | 101 | InterPro | IPR001663 | Aromatic-ring-hydroxylating dioxygenase, alpha subunit |
| 23 | 395 | Gene3D | G3DSA:3.90.380.10 | - |
| 88 | 111 | ProSitePatterns | PS00570 | Bacterial ring hydroxylating dioxygenases alpha-subunit signature. |
| 88 | 111 | InterPro | IPR015881 | Aromatic-ring-hydroxylating dioxygenase, 2Fe-2S-binding site |
| 9 | 438 | NCBIfam | TIGR03229 | benzoate 1,2-dioxygenase large subunit |
| 9 | 438 | InterPro | IPR017639 | Benzoate 1,2-dioxygenase, large subunit |
| 45 | 172 | Gene3D | G3DSA:2.102.10.10 | - |
| 45 | 172 | InterPro | IPR036922 | Rieske [2Fe-2S] iron-sulphur domain superfamily |
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
PA2518
|
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 | 0.59 | ||||||
| 7 | 0.221 | ||||||
| 3 | 0.216 |
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.
73 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 |
|---|---|---|---|---|---|---|
| 15O | P0A111 | 162.6 Da LogP 3.49 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)cccc2Cl
|
|
| 16M | P0A111 | 138.2 Da LogP 2.80 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCSc1ccccc1
|
|
| 16N | P0A111 | 118.2 Da LogP 2.18 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)CCC2
|
|
| 16Q | P0A111 | 122.2 Da LogP 2.09 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccccc1
|
|
| 16R | P0A111 | 124.2 Da LogP 2.41 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CSc1ccccc1
|
|
| 1IT | P37333 | 168.2 Da LogP 3.59 TPSA 13.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c3ccccc3o2
|
|
| 1ON | P0A111 | 132.2 Da LogP 1.82 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)CCC2=O
|
|
| 3NT | P0A111 | 137.1 Da LogP 1.90 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
Cc1cccc(c1)[N+](=O)[O-]
|
|
| AN3 | P0A111 | 178.2 Da LogP 3.99 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc2cc3ccccc3cc2c1
|
|
| BNL | A2TC87 | 154.2 Da LogP 3.35 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2ccccc2
|
|
| DC4 | P37333 | 202.6 Da LogP 4.24 TPSA 13.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c3cc(ccc3o2)Cl
|
|
| DC5 | P37333 | 223.1 Da LogP 4.66 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)c2c(cccc2Cl)Cl
|
|
| FES | P0A111 | 175.8 Da LogP 1.29 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
S1[Fe]S[Fe]1
|
|
| IAC | P0A111 | 175.2 Da LogP 1.79 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(c[nH]2)CC(=O)O
|
|
| IND | P0A110 | 117.2 Da LogP 2.17 TPSA 15.8 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)cc[nH]2
|
|
| MBN | A5W4F2 | 92.1 Da LogP 2.00 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1
|
|
| NPY | P0A110 | 128.2 Da LogP 2.84 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc2ccccc2c1
|
|
| OXY | A2TC87 | 32.0 Da LogP 0.07 TPSA 34.1 | ✓ Ro5 | ✓ Clean |
O=O
|
|
| PE3 | A5W4F2 | 634.8 Da LogP -0.81 TPSA 160.5 | 2 viol. | ✓ Clean |
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O
|
|
| PEY | P0A111 | 178.2 Da LogP 3.99 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)ccc3c2cccc3
|
|
| PYJ | P0A111 | 106.2 Da LogP 2.25 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCc1ccccc1
|
|
| SYN | P0A111 | 104.2 Da LogP 2.33 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C=Cc1ccccc1
|
|
| UNU | P0A111 | 121.1 Da LogP 0.79 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(=O)N
|
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 |
|---|---|---|---|---|---|
| ZINC12501520 | 1.000 | 458.5 Da LogP -0.88 TPSA 123.5 | 1 viol. | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC2010357 | 1.000 | 223.1 Da LogP 4.66 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
Clc1cccc(Cl)c1-c1ccccc1
|
| ZINC3874716 | 1.000 | 414.5 Da LogP -0.90 TPSA 114.3 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC4283769 | 1.000 | 238.3 Da LogP -0.96 TPSA 77.4 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCO
|
| ZINC4521548 | 1.000 | 282.3 Da LogP -0.95 TPSA 86.6 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCO
|
| ZINC4798194 | 1.000 | 202.6 Da LogP 4.24 TPSA 13.1 | ✓ Ro5 | ✓ Clean |
Clc1ccc2oc3ccccc3c2c1
|
| ZINC5178829 | 1.000 | 326.4 Da LogP -0.93 TPSA 95.8 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5178830 | 1.000 | 370.4 Da LogP -0.91 TPSA 105.1 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1721417 | 0.900 | 208.3 Da LogP 3.48 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C1CCc2ccccc2-c2ccccc21
|
| ZINC3085979 | 0.842 | 253.3 Da LogP 1.85 TPSA 77.2 | ✓ Ro5 | Alert |
NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
|
| ZINC2985405 | 0.810 | 258.3 Da LogP 3.54 TPSA 27.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(OCCOc2ccccc2)cc1
|
| ZINC82046450 | 0.808 | 213.2 Da LogP 3.57 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1
|
| ZINC4428485 | 0.783 | 237.1 Da LogP 4.89 TPSA 13.1 | ✓ Ro5 | ✓ Clean |
Clc1ccc2oc3ccc(Cl)cc3c2c1
|
| ZINC34506355 | 0.778 | 232.4 Da LogP 4.56 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CSc1ccc(Sc2ccccc2)cc1
|
| ZINC4701957 | 0.773 | 272.3 Da LogP 3.93 TPSA 27.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(OCCCOc2ccccc2)cc1
|
| ZINC13776258 | 0.769 | 202.6 Da LogP 4.24 TPSA 13.1 | ✓ Ro5 | ✓ Clean |
Clc1ccc2c(c1)oc1ccccc12
|
| ZINC1532617 | 0.767 | 203.2 Da LogP 1.36 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C(=O)Cc1c[nH]c2ccccc12
|
| ZINC84689016 | 0.767 | 203.2 Da LogP 1.16 TPSA 70.2 | ✓ Ro5 | ✓ Clean |
O=C(O)Cc1c[nH]c2ccccc2c1=O
|
| ZINC4713695 | 0.724 | 230.6 Da LogP 3.60 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
O=c1c2ccccc2oc2ccc(Cl)cc12
|
| ZINC1681580 | 0.714 | 208.3 Da LogP 3.02 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C1c2ccccc2CCc2ccccc21
|
| ZINC3848035 | 0.714 | 236.3 Da LogP 2.85 TPSA 34.1 | ✓ Ro5 | Alert |
O=C1C(=O)c2ccccc2CCc2ccccc21
|
| ZINC2984940 | 0.708 | 258.3 Da LogP 3.54 TPSA 27.7 | ✓ Ro5 | ✓ Clean |
CCOc1cccc(OCCOc2ccccc2)c1
|
| ZINC2985329 | 0.708 | 302.4 Da LogP 3.56 TPSA 36.9 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(OCCOCCOc2ccccc2)cc1
|
| ZINC57380 | 0.706 | 232.2 Da LogP 0.91 TPSA 82.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12
|
| ZINC141670423 | 0.700 | 229.2 Da LogP 3.70 TPSA 52.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1
|
| ZINC205262 | 0.697 | 264.3 Da LogP 3.03 TPSA 44.9 | ✓ Ro5 | ✓ Clean |
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1
|
| ZINC57378 | 0.697 | 203.2 Da LogP 2.58 TPSA 53.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCc1c[nH]c2ccccc12
|
| ZINC1629403 | 0.696 | 222.3 Da LogP 3.21 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
O=C1Cc2ccccc2CCc2ccccc21
|
| ZINC115086873 | 0.688 | 209.2 Da LogP -1.08 TPSA 83.2 | ✓ Ro5 | ✓ Clean |
NOCCOCCOCCOCCO
|
| ZINC137432264 | 0.688 | 457.6 Da LogP -0.91 TPSA 129.3 | 1 viol. | ✓ Clean |
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC146143823 | 0.688 | 237.3 Da LogP -1.00 TPSA 83.2 | ✓ Ro5 | ✓ Clean |
NCCOCCOCCOCCOCCO
|
| ZINC1542984442 | 0.688 | 413.5 Da LogP -0.93 TPSA 120.1 | ✓ Ro5 | ✓ Clean |
NCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1565503710 | 0.688 | 254.3 Da LogP -0.03 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCS
|
| ZINC1580161 | 0.688 | 208.3 Da LogP -0.33 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCO
|
| ZINC16052118 | 0.688 | 340.4 Da LogP -0.28 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCO
|
| ZINC16052257 | 0.688 | 384.5 Da LogP -0.26 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1857792028 | 0.688 | 430.6 Da LogP 0.04 TPSA 94.1 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC1857792057 | 0.688 | 474.6 Da LogP 0.06 TPSA 103.3 | 1 viol. | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC230494776 | 0.688 | 325.4 Da LogP -0.96 TPSA 101.6 | ✓ Ro5 | ✓ Clean |
NCCOCCOCCOCCOCCOCCOCCO
|
| ZINC34317654 | 0.688 | 472.6 Da LogP -0.23 TPSA 112.5 | 1 viol. | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC38917157 | 0.688 | 210.3 Da LogP -0.04 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCS
|
| ZINC44076059 | 0.688 | 428.5 Da LogP -0.24 TPSA 103.3 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC5210101 | 0.688 | 252.3 Da LogP -0.31 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCO
|
| ZINC5650743 | 0.688 | 222.3 Da LogP 0.07 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCO
|
| ZINC5997860 | 0.688 | 296.4 Da LogP -0.29 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
COCCOCCOCCOCCOCCOCCO
|
| ZINC6403917 | 0.688 | 354.4 Da LogP 0.11 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC77271182 | 0.688 | 281.3 Da LogP -0.98 TPSA 92.4 | ✓ Ro5 | ✓ Clean |
NCCOCCOCCOCCOCCOCCO
|
| ZINC83253921 | 0.688 | 369.5 Da LogP -0.95 TPSA 110.9 | ✓ Ro5 | ✓ Clean |
NCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC90741446 | 0.688 | 386.5 Da LogP 0.02 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCOCCOCCS
|
| ZINC90741447 | 0.688 | 298.4 Da LogP -0.01 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
OCCOCCOCCOCCOCCOCCS
|
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.