Protein profile

PA0222

hypothetical protein

Genome: NC_002516.2

Gene: PA0222 Structure source: AlphaFold UniProt Q9I6R6

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Amino acids 352

Annotations 4

Features 14

PDB binders 5

Druggability 0.888

Overview

Basic information about this protein and its source genome.

Accession: PA0222
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0222
Status: annotated
Amino acids: 352
Structure source: AlphaFold

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0030975 Binding to thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver. GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases. GO:0015888 The directed movement of thiamine into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Thiamine is vitamin B1, a water soluble vitamin present in fresh vegetables and meats, especially liver.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Periplasmic

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 0.888

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0030975 Binding to thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver.
GO:0030976 Binding to thiamine pyrophosphate, the diphosphoric ester of thiamine. Acts as a coenzyme of several (de)carboxylases, transketolases, and alpha-oxoacid dehydrogenases.
GO:0015888 The directed movement of thiamine into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Thiamine is vitamin B1, a water soluble vitamin present in fresh vegetables and meats, especially liver.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
12	352	PANTHER	PTHR30006	THIAMINE-BINDING PERIPLASMIC PROTEIN-RELATED
1	28	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
31	352	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
33	300	CDD	cd13589	PBP2_polyamine_RpCGA009
26	30	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
31	349	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
51	315	Pfam	PF13416	Bacterial extracellular solute-binding protein
51	315	InterPro	IPR006059	Bacterial extracellular solute-binding protein
1	30	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	28	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
15	25	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	14	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
34	330	Gene3D	G3DSA:3.40.190.10	-
135	336	Gene3D	G3DSA:3.40.190.10	-

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0222	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
4				0.888
2				0.217

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.

55 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
ABU	4EUO	A9CGA5	103.1 Da LogP -0.19 TPSA 63.3	✓ Ro5	✓ Clean	`C(CC(=O)O)CN`
MLT	4I1D	Q89F76	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
N72	6TG2	Q44384	309.3 Da LogP -3.46 TPSA 184.6	1 viol.	✓ Clean	`C(CC(=O)O)[C@H](C(=O)O)NCC(=O)[C@@H]([C@@H]([C@…`
N7T	6TG3	Q44384	309.3 Da LogP -3.46 TPSA 184.6	1 viol.	✓ Clean	`C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@…`
SPD	1POT	P0AFK9	145.2 Da LogP -0.34 TPSA 64.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CN`

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
ZINC79036671	1.000	309.3 Da LogP -3.46 TPSA 184.6	1 viol.	✓ Clean	`O=C(O)CC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)C…`
ZINC27564039	0.933	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.929	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC1532734	0.929	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC1598087	0.867	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC13357569	0.778	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCC(=O)O`
ZINC1763117	0.778	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCC(=O)O`
ZINC1845814	0.778	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCC(=O)O`
ZINC22048354	0.778	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCC(=O)O`
ZINC34552398	0.778	257.4 Da LogP 4.10 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCC(=O)O`
ZINC34628306	0.778	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCCC(=O)O`
ZINC216723569	0.675	308.3 Da LogP -3.20 TPSA 173.3	1 viol.	✓ Clean	`NCCCC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C…`
ZINC3074822	0.667	229.3 Da LogP 2.11 TPSA 80.4	✓ Ro5	✓ Clean	`NCCCCCC(=O)CCCCCC(=O)O`
ZINC4822737	0.667	313.5 Da LogP 4.45 TPSA 80.4	✓ Ro5	✓ Clean	`NCCCCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC100056474	0.650	270.5 Da LogP 4.63 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCCN`
ZINC107767463	0.650	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCNCCCCCCN`
ZINC59496006	0.650	242.5 Da LogP 3.85 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNCCCN`
ZINC2382315668	0.614	336.3 Da LogP -4.06 TPSA 209.2	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O…`
ZINC2382315669	0.614	336.3 Da LogP -4.06 TPSA 209.2	1 viol.	✓ Clean	`N=C(N)NCCC[C@@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](…`
ZINC65742763	0.600	325.3 Da LogP -4.14 TPSA 204.8	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C…`
ZINC1529497	0.588	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.588	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115	0.588	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020	0.588	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440	0.588	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.588	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062	0.588	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC40470158	0.577	216.3 Da LogP 0.49 TPSA 92.4	✓ Ro5	✓ Clean	`NCCCC(=O)NCCCCCC(=O)O`
ZINC85590372	0.575	279.3 Da LogP -2.67 TPSA 147.3	1 viol.	✓ Clean	`CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C…`
ZINC78311249	0.565	203.3 Da LogP -0.54 TPSA 92.6	✓ Ro5	✓ Clean	`NCCCN(CCCN)CCC(=O)O`
ZINC22465713	0.563	232.4 Da LogP -2.74 TPSA 100.2	1 viol.	✓ Clean	`NCCNCCNCCNCCNCCN`
ZINC13433578	0.550	201.3 Da LogP 1.68 TPSA 80.4	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCC(=O)O`
ZINC31361891	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C/CNCCCN`
ZINC4978005	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C\CNCCCN`
ZINC169723055	0.542	228.3 Da LogP 1.00 TPSA 98.8	✓ Ro5	Alert	`[N-]=[N+]=NCCCNCCCCNCCCN`
ZINC201768036	0.542	279.3 Da LogP -0.12 TPSA 100.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCCC(=O)O`
ZINC1577651	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577652	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577653	0.526	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O`
ZINC1703342	0.526	202.2 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCCC(=O)O`
ZINC2508031	0.526	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC100638283	0.524	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCN`
ZINC100967545	0.524	256.5 Da LogP 4.24 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCN`
ZINC1857785994	0.520	271.5 Da LogP -0.33 TPSA 70.5	✓ Ro5	✓ Clean	`NCCCCNCCN1CCN(CCCCN)CC1`
ZINC3870097	0.520	244.4 Da LogP -0.18 TPSA 79.2	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCNCCCN`
ZINC4822900	0.500	300.4 Da LogP 3.80 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)CCCCCC(=O)O`
ZINC82505156	0.500	215.3 Da LogP -0.57 TPSA 69.8	✓ Ro5	✓ Clean	`NCCCN1CCN(CCC(=O)O)CC1`

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.