Overview
Basic information about this protein and its source genome.
- Accession
- PA2057
- Gene
- PA2057
- Status
- annotated
- Amino acids
- 846
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- OuterMembrane
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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
2- GO:0009279 A lipid bilayer that forms the outermost membrane of the cell envelope; enriched in polysaccharide and protein; the outer leaflet of the membrane contains specific lipopolysaccharide structures.
- GO:0019867 The external membrane of Gram-negative bacteria or certain organelles such as mitochondria and chloroplasts; freely permeable to most ions and metabolites.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 2 | 844 | SUPERFAMILY | SSF56935 | Porins |
| 11 | 129 | Pfam | PF07715 | TonB-dependent Receptor Plug Domain |
| 11 | 129 | InterPro | IPR012910 | TonB-dependent receptor, plug domain |
| 1 | 136 | Gene3D | G3DSA:2.170.130.10 | - |
| 1 | 136 | InterPro | IPR037066 | TonB-dependent receptor, plug domain superfamily |
| 137 | 844 | Gene3D | G3DSA:2.40.170.20 | - |
| 137 | 844 | InterPro | IPR036942 | TonB-dependent receptor-like, beta-barrel domain superfamily |
| 1 | 844 | PANTHER | PTHR47234 | - |
| 284 | 842 | Pfam | PF00593 | TonB dependent receptor |
| 284 | 842 | InterPro | IPR000531 | TonB-dependent receptor-like, beta-barrel |
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 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA2057
|
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 |
|---|---|---|---|---|---|---|---|
| 5 | 0.458 | ||||||
| 29 | 0.22 | ||||||
| 30 | 0.219 |
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 |
|---|---|---|---|---|---|---|
| 8SW | Q05098 | 692.6 Da LogP -1.77 TPSA 296.0 | 3 viol. | Alert |
C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O…
|
|
| 8T2 | Q05098 | 624.6 Da LogP 1.95 TPSA 237.8 | 2 viol. | Alert |
c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=…
|
|
| 95B | Q05098 | 418.4 Da LogP 1.29 TPSA 176.4 | 1 viol. | Alert |
c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)c…
|
|
| C8E | D0C8V9 | 306.4 Da LogP 2.41 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCO
|
|
| EB4 | Q05098 | 669.6 Da LogP -0.74 TPSA 287.6 | 3 viol. | Alert |
c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O…
|
|
| HEX | P06129 | 86.2 Da LogP 2.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCC
|
|
| LDA | P06129 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
|
| LP5 | Q05098 | 711.9 Da LogP 4.91 TPSA 212.3 | 2 viol. | ✓ Clean |
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@…
|
|
| MPG | P06129 | 356.5 Da LogP 4.92 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O
|
|
| MTN | P06129 | 264.4 Da LogP 1.82 TPSA 57.3 | ✓ Ro5 | ✓ Clean |
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
|
|
| OCT | P06129 | 114.2 Da LogP 3.37 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCC
|
|
| OES | P17315 | 206.4 Da LogP 2.09 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S@@](=O)CCO
|
|
| OWT | Q05098 | 963.0 Da LogP 1.10 TPSA 299.6 | 3 viol. | Alert |
CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3)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).
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 |
|---|---|---|---|---|---|
| ZINC100014200 | 1.000 | 494.7 Da LogP 4.02 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC100070166 | 1.000 | 290.4 Da LogP 3.17 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCO
|
| ZINC100310628 | 1.000 | 478.7 Da LogP 4.78 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC100365196 | 1.000 | 302.5 Da LogP 4.71 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCO
|
| ZINC101772322 | 1.000 | 434.7 Da LogP 4.76 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC103600921 | 1.000 | 466.7 Da LogP 3.24 TPSA 84.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
|
| ZINC14880431 | 1.000 | 378.6 Da LogP 3.20 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC14881140 | 1.000 | 306.4 Da LogP 2.41 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCO
|
| ZINC16051619 | 1.000 | 350.5 Da LogP 2.42 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC1849937 | 1.000 | 201.4 Da LogP 3.70 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2008702 | 1.000 | 243.4 Da LogP 4.87 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2039372 | 1.000 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2516963 | 1.000 | 215.4 Da LogP 4.09 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2584424 | 1.000 | 218.3 Da LogP 2.37 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCO
|
| ZINC4521877 | 1.000 | 234.3 Da LogP 1.61 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCOCCOCCOCCO
|
| ZINC5273610 | 1.000 | 322.4 Da LogP 1.64 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCOCCOCCOCCOCCOCCO
|
| ZINC58538366 | 1.000 | 392.6 Da LogP 3.59 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC58631420 | 1.000 | 422.6 Da LogP 3.22 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC59441819 | 1.000 | 318.5 Da LogP 3.95 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCO
|
| ZINC59622400 | 1.000 | 274.4 Da LogP 3.93 TPSA 38.7 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCO
|
| ZINC71788551 | 1.000 | 334.5 Da LogP 3.19 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC71788564 | 1.000 | 262.4 Da LogP 2.39 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCOCCOCCO
|
| ZINC71788567 | 1.000 | 406.6 Da LogP 3.98 TPSA 66.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCO
|
| ZINC8214594 | 1.000 | 362.6 Da LogP 3.97 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC88260008 | 1.000 | 390.6 Da LogP 4.75 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCOCCOCCOCCO
|
| ZINC95784968 | 1.000 | 450.7 Da LogP 4.00 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC95863931 | 1.000 | 464.7 Da LogP 4.39 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
|
| ZINC1849711 | 0.950 | 202.3 Da LogP 3.14 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCO
|
| ZINC1850542 | 0.950 | 216.4 Da LogP 3.53 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCOCCO
|
| ZINC2555269 | 0.950 | 220.3 Da LogP 1.22 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCCOCCOCCOCCO
|
| ZINC59660505 | 0.950 | 244.4 Da LogP 4.31 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOCCO
|
| ZINC8437287 | 0.950 | 230.4 Da LogP 3.92 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCOCCO
|
| ZINC85733754 | 0.950 | 258.4 Da LogP 4.70 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCOCCO
|
| ZINC1644613 | 0.810 | 206.3 Da LogP 0.83 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
CCCCOCCOCCOCCO
|
| ZINC3650087 | 0.805 | 418.4 Da LogP 1.29 TPSA 176.4 | 1 viol. | Alert |
O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc…
|
| ZINC59545536 | 0.773 | 258.4 Da LogP 4.70 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCOCCCO
|
| ZINC95831576 | 0.773 | 230.4 Da LogP 3.92 TPSA 29.5 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCOCCCCO
|
| ZINC1627284 | 0.700 | 214.4 Da LogP 4.94 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCOCCCCCCC
|
| ZINC2564179 | 0.700 | 214.4 Da LogP 4.94 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCCOCCCCCC
|
| ZINC4102415 | 0.682 | 404.4 Da LogP 1.20 TPSA 159.3 | 1 viol. | Alert |
O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)…
|
| ZINC95933635 | 0.636 | 228.3 Da LogP -1.14 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=[S@@](CCO)CCC[S@@](=O)CCO
|
| ZINC95933636 | 0.636 | 228.3 Da LogP -1.14 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=[S@@](CCO)CCC[S@](=O)CCO
|
| ZINC95933637 | 0.636 | 228.3 Da LogP -1.14 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=[S@](CCO)CCC[S@](=O)CCO
|
| ZINC100019020 | 0.607 | 290.5 Da LogP 4.13 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[S@@](=O)CCC(=O)O
|
| ZINC100245876 | 0.607 | 262.4 Da LogP 3.35 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[S@@](=O)CCC(=O)O
|
| ZINC100245881 | 0.607 | 262.4 Da LogP 3.35 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[S@](=O)CCC(=O)O
|
| ZINC100246022 | 0.607 | 262.4 Da LogP 3.35 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S@@](=O)CCCCC(=O)O
|
| ZINC100246029 | 0.607 | 262.4 Da LogP 3.35 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S@](=O)CCCCC(=O)O
|
| ZINC17357184 | 0.607 | 234.4 Da LogP 2.57 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S@@](=O)CCC(=O)O
|
| ZINC17357186 | 0.607 | 234.4 Da LogP 2.57 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC[S@](=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.