Protein profile

KP13_04902

TonB-dependent siderophore receptor

Genome: KpKP13

Gene: AHE45262.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLH7

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Amino acids 731

Annotations 6

Features 27

PDB binders 9

Druggability 0.997

Overview

Basic information about this protein and its source genome.

Accession: KP13_04902
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45262.1
Status: annotated
Amino acids: 731
Structure source: AlphaFold + ColabFold

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:0015891 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0015343 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(out) + H+(out) = siderophore-iron(in) + H+(in). GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response. 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
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: OuterMembrane
ColabFold pLDDT: 91.83

Selected Druggability evidence

AlphaFold / UniProt model

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 0.997

Structure A0A0H3GLH7

Pocket Pocket 3

P2Rank 0.991

Structure A0A0H3GLH7

Pocket Pocket 1

ColabFold model

FPocket 0.982 · Pocket 28

P2Rank 0.991 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 68 / 4744 genomes with a hit

Normalized 0.014

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 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:0015891 The directed movement of siderophores, low molecular weight Fe(III)-chelating substances, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0015343 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: siderophore-iron(out) + H+(out) = siderophore-iron(in) + H+(in).
GO:0038023 Receiving a signal and transmitting it in the cell to initiate a change in cell activity. A signal is a physical entity or change in state that is used to transfer information in order to trigger a response.
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.

27 records

Show feature table

Start	End	DB	Term	Name
156	731	Gene3D	G3DSA:2.40.170.20	-
156	731	InterPro	IPR036942	TonB-dependent receptor-like, beta-barrel domain superfamily
21	154	FunFam	G3DSA:2.170.130.10:FF:000011	TonB-dependent siderophore receptor
44	731	NCBIfam	TIGR01783	TonB-dependent siderophore receptor
44	731	InterPro	IPR010105	TonB-dependent siderophore receptor
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
7	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
22	155	Gene3D	G3DSA:2.170.130.10	-
22	155	InterPro	IPR037066	TonB-dependent receptor, plug domain superfamily
48	731	CDD	cd01347	ligand_gated_channel
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
158	731	FunFam	G3DSA:2.40.170.20:FF:000007	Ferric aerobactin receptor
20	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
43	144	Pfam	PF07715	TonB-dependent Receptor Plug Domain
43	144	InterPro	IPR012910	TonB-dependent receptor, plug domain
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	731	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	727	PANTHER	PTHR30069	TONB-DEPENDENT OUTER MEMBRANE RECEPTOR
16	727	InterPro	IPR039426	TonB-dependent receptor-like
29	731	SUPERFAMILY	SSF56935	Porins
241	727	Pfam	PF00593	TonB dependent receptor
241	727	InterPro	IPR000531	TonB-dependent receptor-like, beta-barrel
714	731	ProSitePatterns	PS01156	TonB-dependent receptor proteins signature 2.
714	731	InterPro	IPR010917	TonB-dependent receptor, conserved site
1	36	ProSitePatterns	PS00430	TonB-dependent receptor proteins signature 1.
1	36	InterPro	IPR010916	TonB box, conserved site

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GLH7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04902	ColabFold	—	—	full sequence	—	Loaded

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
3				0.997
1				0.707
12				0.332

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	52.42	0.982
2	17.72	0.807
3	4.88	0.219
4	4.72	0.207
5	3.05	0.101

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
28				0.982
1				0.437

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	45.24	0.973
2	19.83	0.845
3	9.42	0.506
4	7.36	0.385
5	6.97	0.36

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.

59 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`
DPO	1QJQ	P06971	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
FTT	1QJQ	P06971	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](CC(=O)O)O`
HEX	2GSK	P06129	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
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`
OCT	2GSK	P06129	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
OES	1BY3	P06971	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
ZINC100107878	1.000	262.5 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@@](=O)CCO`
ZINC100107879	1.000	262.5 Da LogP 3.65 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S@](=O)CCO`
ZINC14880335	1.000	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCO`
ZINC14880337	1.000	206.4 Da LogP 2.09 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCO`
ZINC16051927	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)O`
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-]`
ZINC2039068	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)O`
ZINC2039069	1.000	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2504625	1.000	216.3 Da LogP 2.96 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)O`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2558055	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](O)CC(=O)O`
ZINC33354303	1.000	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@@](=O)CCO`
ZINC33354306	1.000	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[S@](=O)CCO`
ZINC58631420	1.000	422.6 Da LogP 3.22 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCOCCOCCOCCOCCOCCO`
ZINC85915165	1.000	202.3 Da LogP 2.57 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](O)CC(=O)O`
ZINC100244447	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449	0.826	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC98008410	0.826	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCO`
ZINC98008411	0.826	220.4 Da LogP 2.48 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCO`
ZINC98008413	0.826	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCO`
ZINC98008414	0.826	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCO`
ZINC31159540	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@@H](O)CC(=O)O`
ZINC31159544	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@@H](O)CC(=O)O`
ZINC31159548	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)C[C@H](O)CC(=O)O`
ZINC31159552	0.778	204.3 Da LogP 1.15 TPSA 77.8	✓ Ro5	✓ Clean	`CCCCC[C@H](O)C[C@H](O)CC(=O)O`
ZINC1593347	0.762	246.5 Da LogP 4.68 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCS(=O)CCCCCCC`
ZINC12493601	0.667	218.2 Da LogP 1.25 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@H](O)CC(=O)O`
ZINC12493608	0.667	218.2 Da LogP 1.25 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@@H](O)CC(=O)O`
ZINC12493811	0.667	274.4 Da LogP 2.81 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC[C@H](O)CC(=O)O`
ZINC12493817	0.667	274.4 Da LogP 2.81 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC[C@@H](O)CC(=O)O`
ZINC201728946	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O`
ZINC201728978	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O`
ZINC201729010	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
ZINC201729040	0.667	330.5 Da LogP 4.06 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
ZINC87527743	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCCCC)CC(=O)O`
ZINC87527746	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCCCC`
ZINC87527749	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)O[C@H](CCCCCCC)CC(=O)O`
ZINC87527752	0.667	358.5 Da LogP 4.84 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCC)CC(=O)O`
ZINC137430827	0.656	329.5 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@H](O)CC(=O)NCC(=O)O`
ZINC137430904	0.656	329.5 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)O`
ZINC2530733	0.643	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](C)CC(=O)O`
ZINC2578907	0.643	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](C)CC(=O)O`
ZINC59297041	0.643	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H](C)CC(=O)O`
ZINC59658579	0.643	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](C)CC(=O)O`
ZINC216292330	0.636	302.4 Da LogP 3.28 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCC`
ZINC216292417	0.636	302.4 Da LogP 3.28 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCC[C@@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O`
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`

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.