Protein profile

PA1613

hypothetical protein

Genome: NC_002516.2

Gene: PA1613 Structure source: AlphaFold UniProt Q9I3A9

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Amino acids 702

Annotations 3

Features 18

PDB binders 11

Druggability 0.855

Overview

Basic information about this protein and its source genome.

Accession: PA1613
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1613
Status: annotated
Amino acids: 702
Structure source: AlphaFold

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:0015344 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(ferrioxamine)(out) + H+(out) = siderophore-iron(ferrioxamine)(in) + H+(in). GO:0044718 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, from one side of a membrane to the other, by means of some agent such as a transporter or pore.

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.

FPocket 0.855

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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:0015344 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(ferrioxamine)(out) + H+(out) = siderophore-iron(ferrioxamine)(in) + H+(in).
GO:0044718 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, from one side of a membrane to the other, by means of some agent such as a transporter or pore.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	25	SignalP_EUK	SignalP-noTM	SignalP-noTM
19	25	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
34	166	Gene3D	G3DSA:2.170.130.10	-
34	166	InterPro	IPR037066	TonB-dependent receptor, plug domain superfamily
167	670	Gene3D	G3DSA:2.40.170.20	-
167	670	InterPro	IPR036942	TonB-dependent receptor-like, beta-barrel domain superfamily
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
20	691	PANTHER	PTHR30069	TONB-DEPENDENT OUTER MEMBRANE RECEPTOR
20	691	InterPro	IPR039426	TonB-dependent receptor-like
37	664	SUPERFAMILY	SSF56935	Porins
26	702	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
243	660	Pfam	PF00593	TonB dependent receptor
243	660	InterPro	IPR000531	TonB-dependent receptor-like, beta-barrel
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
48	156	Pfam	PF07715	TonB-dependent Receptor Plug Domain
48	156	InterPro	IPR012910	TonB-dependent receptor, plug domain
1	25	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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 PA1613	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
6				0.855
20				0.484
34				0.23

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.

61 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
C8E	1NQF	P06129	306.4 Da LogP 2.41 TPSA 57.2	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCOCCOCCO`
EFE	3QLB	C5I2D9	378.3 Da LogP 1.23 TPSA 38.5	✓ Ro5	✓ Clean	`C[N@+]12[C@@H]3CS[C@H]1[C@@H]4CSC5=[N+]4[Fe@]2(…`
FLC	1PO0	P13036	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
HEX	2GSK	P06129	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
HTO	1KMO	P13036	148.2 Da LogP -0.11 TPSA 60.7	✓ Ro5	✓ Clean	`CCCC[C@H]([C@@H](CO)O)O`
LDA	2GSK	P06129	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
MPG	2GUF	P06129	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](CO)O`
MTN	3RGM	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`
N8E	2W16	P48632	350.5 Da LogP 2.42 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCCCCCOCCOCCOCCOCCOCCO`
OCT	2GSK	P06129	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
OES	2HDF	P17315	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCO`

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
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-]`
ZINC1593347	0.762	246.5 Da LogP 4.68 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCS(=O)CCCCCCC`
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`
ZINC2576965	0.667	202.3 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)[C@@H](O)CCCC`
ZINC2576968	0.667	202.3 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)[C@H](O)CCCC`
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`
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`
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(=…`
ZINC100019020	0.607	290.5 Da LogP 4.13 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@@](=O)CCC(=O)O`
ZINC100019023	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`
ZINC101013974	0.600	273.5 Da LogP 3.90 TPSA 44.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOCCOCCN`
ZINC1655724	0.600	202.3 Da LogP 2.73 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCC[C@H](O)[C@H](CO)CCCC`
ZINC1655725	0.600	202.3 Da LogP 2.73 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)[C@H](CO)CCCC`
ZINC1655726	0.600	202.3 Da LogP 2.73 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCC[C@H](O)[C@@H](CO)CCCC`
ZINC1655727	0.600	202.3 Da LogP 2.73 TPSA 40.5	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)[C@@H](CO)CCCC`
ZINC1673414	0.600	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)C`
ZINC1700269	0.600	200.4 Da LogP 3.83 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)C`
ZINC44583812	0.600	380.6 Da LogP 3.49 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCCCCCCCCCCS`
ZINC44583816	0.600	468.7 Da LogP 3.52 TPSA 75.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS`
ZINC6620298	0.600	336.5 Da LogP 3.47 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCCCCCCCCCCS`
ZINC100246036	0.586	233.4 Da LogP 1.97 TPSA 60.2	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCC(N)=O`
ZINC100246043	0.586	233.4 Da LogP 1.97 TPSA 60.2	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCC(N)=O`
ZINC100503505	0.581	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OCCC[C@H](O)CO`
ZINC100503506	0.581	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OCCC[C@@H](O)CO`
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`
ZINC100090646	0.571	448.6 Da LogP 4.86 TPSA 83.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCOCCOCCOCCOCCOCC(=O)O`
ZINC100645716	0.571	273.5 Da LogP 4.60 TPSA 35.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOCCC(N)=S`
ZINC100952002	0.571	380.7 Da LogP 4.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CC(O)C[S@@](=O)CCCCCCCC`
ZINC100952004	0.571	380.7 Da LogP 4.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CC(O)C[S@@](=O)CCCCCCCC`
ZINC100952006	0.571	380.7 Da LogP 4.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CC(O)C[S@](=O)CCCCCCCC`
ZINC100970335	0.571	331.5 Da LogP 3.44 TPSA 70.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOCCOCCOCC(N)=O`
ZINC2041048	0.571	218.3 Da LogP 2.64 TPSA 27.7	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCCC`
ZINC248268484	0.571	380.7 Da LogP 4.57 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)C[C@H](O)C[S@@](=O)CCCCCCCC`
ZINC6403917	0.565	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`

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.