Protein profile

PA5217

iron ABC transporter substrate-binding protein

Genome: NC_002516.2

Gene: PA5217 Structure source: AlphaFold UniProt Q9HTX3

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Amino acids 332

Annotations 0

Features 14

PDB binders 4

Druggability 0.817

Overview

Basic information about this protein and its source genome.

Accession: PA5217
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5217
Status: annotated
Amino acids: 332
Structure source: AlphaFold

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 0.817

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
5	331	PANTHER	PTHR30006	THIAMINE-BINDING PERIPLASMIC PROTEIN-RELATED
27	295	Gene3D	G3DSA:3.40.190.10	-
1	21	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
22	332	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
124	329	Gene3D	G3DSA:3.40.190.10	-
17	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	21	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	332	PIRSF	PIRSF002825	CfbpA
1	332	InterPro	IPR026045	Ferric binding protein
6	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
24	328	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
71	297	Pfam	PF13343	Bacterial extracellular solute-binding protein

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 + 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 PA5217	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
2				0.817

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.

54 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
EDT	1NNF	P35755	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O`
FLC	6G7Q	Q10Z45	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
OXL	2OWS	Q7VXW9	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
ZRC	1XC1	P17259	576.6 Da LogP -10.44 TPSA 282.7	2 viol.	✓ Clean	`[O-][Zr]123(OP4(=O)O[Zr]5(O1)([O+]2[Zr](O4)(O3)…`

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
ZINC19364242	1.000	292.2 Da LogP -2.07 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC19419017	0.933	393.3 Da LogP -2.68 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC22593216	0.933	494.5 Da LogP -3.30 TPSA 236.8	1 viol.	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC…`
ZINC1769289	0.765	306.3 Da LogP -1.68 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC4683946	0.765	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC19364891	0.737	204.2 Da LogP -0.98 TPSA 81.1	✓ Ro5	✓ Clean	`CN(C)CCN(CC(=O)O)CC(=O)O`
ZINC19364892	0.737	232.3 Da LogP -0.20 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CC)CCN(CC(=O)O)CC(=O)O`
ZINC19366122	0.737	278.3 Da LogP -2.16 TPSA 138.6	✓ Ro5	✓ Clean	`O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O`
ZINC33806192	0.737	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC5908834	0.737	379.3 Da LogP -2.09 TPSA 196.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)C(=O)O)CC(=O)O`
ZINC2527900	0.722	205.2 Da LogP -1.07 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CC(=O)O)CC(=O)O`
ZINC4261886	0.722	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC149813449	0.700	278.2 Da LogP -1.48 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CN(CCN(CC(=O)O)C(=O)O)CC(=O)O`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC22576460	0.684	320.3 Da LogP -1.29 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O`
ZINC90669676	0.667	377.4 Da LogP -2.57 TPSA 176.0	✓ Ro5	✓ Clean	`O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC22052182	0.650	336.3 Da LogP -2.05 TPSA 164.9	✓ Ro5	✓ Clean	`O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC217755395	0.636	263.2 Da LogP -1.47 TPSA 147.8	✓ Ro5	✓ Clean	`O=NN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC3861663	0.619	380.4 Da LogP -2.04 TPSA 174.1	✓ Ro5	✓ Clean	`O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC21297783	0.609	419.4 Da LogP -3.36 TPSA 179.8	✓ Ro5	✓ Clean	`CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=…`
ZINC139839569	0.591	207.3 Da LogP -0.18 TPSA 77.8	✓ Ro5	✓ Clean	`CSCCN(CC(=O)O)CC(=O)O`
ZINC1587761	0.591	246.3 Da LogP 0.19 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CC)CCCN(CC(=O)O)CC(=O)O`
ZINC4811653	0.591	261.3 Da LogP 0.49 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCCN(CC(=O)O)CC(=O)O`
ZINC22576825	0.583	376.4 Da LogP -0.64 TPSA 122.7	✓ Ro5	✓ Clean	`CCOC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)O`
ZINC34033067	0.583	335.3 Da LogP -2.48 TPSA 167.7	✓ Ro5	✓ Clean	`O=C(O)CNCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC100069855	0.565	301.4 Da LogP 3.38 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCN(CC(=O)O)CC(=O)O`
ZINC100071599	0.565	329.5 Da LogP 4.16 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O`
ZINC1769291	0.565	245.3 Da LogP 1.82 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCCCCCN(CC(=O)O)CC(=O)O`
ZINC22028872	0.565	234.2 Da LogP -1.87 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)CNCCN(CC(=O)O)CC(=O)O`
ZINC22060195	0.565	232.3 Da LogP -0.02 TPSA 103.9	✓ Ro5	✓ Clean	`NCCCCCCN(CC(=O)O)CC(=O)O`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC5113383	0.542	255.2 Da LogP -1.26 TPSA 132.2	✓ Ro5	✓ Clean	`O=C(O)CN(CCCS(=O)(=O)O)CC(=O)O`
ZINC22576322	0.526	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O`
ZINC1787697	0.524	227.1 Da LogP -1.41 TPSA 135.4	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)CP(=O)(O)O`
ZINC3861209	0.524	322.3 Da LogP -2.71 TPSA 175.9	✓ Ro5	✓ Clean	`O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O`
ZINC4521256	0.524	263.1 Da LogP -1.36 TPSA 155.6	✓ Ro5	✓ Clean	`O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O`
ZINC13398014	0.522	220.2 Da LogP -1.07 TPSA 110.1	✓ Ro5	✓ Clean	`COC(=O)CC(O)(CC(=O)OC)C(=O)O`
ZINC199962176	0.522	215.3 Da LogP 2.47 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)CC(=O)O`
ZINC3861629	0.522	206.1 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C(O)(CC(=O)O)CC(=O)O`
ZINC254925	0.520	237.3 Da LogP 0.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)CN(CCc1ccccc1)CC(=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.