Protein profile

VK055_2843

ytfQ

Genome: KpATCC43816

Gene: AIK81432.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMF6

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Amino acids 301

Annotations 3

Features 9

PDB binders 4

Druggability 0.102

Overview

Basic information about this protein and its source genome.

Accession: VK055_2843
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81432.1
Status: annotated
Amino acids: 301
Structure source: AlphaFold + ColabFold

GO:0030313 An envelope that surrounds a bacterial cell and includes the cytoplasmic membrane and everything external, encompassing the periplasmic space, cell wall, and outer membrane if present. GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

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 (%): 30.041
Localization: Periplasmic
ColabFold pLDDT: 97.57

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 0.102

Structure A0A0H3GMF6

Pocket Pocket 7

P2Rank 0.216

Structure A0A0H3GMF6

Pocket Pocket 1

ColabFold model

FPocket 0.116 · Pocket 5

P2Rank 0.282 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 109 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0030313 An envelope that surrounds a bacterial cell and includes the cytoplasmic membrane and everything external, encompassing the periplasmic space, cell wall, and outer membrane if present.
GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
10	257	Pfam	PF13407	Periplasmic binding protein domain
10	257	InterPro	IPR025997	Periplasmic binding protein
8	295	CDD	cd06309	PBP1_galactofuranose_YtfQ-like
15	270	Gene3D	G3DSA:3.40.50.2300	-
4	294	PANTHER	PTHR46847	D-ALLOSE-BINDING PERIPLASMIC PROTEIN-RELATED
111	252	FunFam	G3DSA:3.40.50.2300:FF:000079	ABC transporter periplasmic-binding protein ytfQ
111	252	Gene3D	G3DSA:3.40.50.2300	-
6	293	SUPERFAMILY	SSF53822	Periplasmic binding protein-like I
6	293	InterPro	IPR028082	Periplasmic binding protein-like I

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_A0A0H3GMF6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2843	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				4.7	0.206

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				5.0	0.227

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
3VB	4RSM	A0QYB5	122.1 Da LogP -2.31 TPSA 80.9	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CO)O)O)O`
62W	5HKO	A0QYB3	182.2 Da LogP -3.59 TPSA 121.4	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O`
GZL	2VK2	P39325	180.2 Da LogP -3.22 TPSA 110.4	✓ Ro5	✓ Clean	`C(C([C@H]1C(C([C@@H](O1)O)O)O)O)O`
RIP	4ZJP	A6VKT0	150.1 Da LogP -2.58 TPSA 90.2	✓ Ro5	✓ Clean	`C1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O`

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
ZINC15657695	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC25721048	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C…`
ZINC25721054	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC4726901	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@…`
ZINC4726902	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C…`
ZINC4726903	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@H](O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C…`
ZINC4726904	0.955	210.2 Da LogP -3.86 TPSA 130.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[…`
ZINC100055463	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC100064885	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO`
ZINC17780060	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO`
ZINC17952732	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO`
ZINC18042331	0.917	242.2 Da LogP -4.86 TPSA 161.8	1 viol.	✓ Clean	`OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]…`
ZINC18120313	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@H](O)[C@H](O)C(O)[C@H](O)[C@H](O)CO`
ZINC3979006	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO`
ZINC4403103	0.917	242.2 Da LogP -4.86 TPSA 161.8	1 viol.	✓ Clean	`OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H…`
ZINC4403105	0.917	242.2 Da LogP -4.86 TPSA 161.8	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H…`
ZINC4403107	0.917	242.2 Da LogP -4.86 TPSA 161.8	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@…`
ZINC9212412	0.917	212.2 Da LogP -4.22 TPSA 141.6	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO`
ZINC5201837	0.647	345.3 Da LogP -6.55 TPSA 214.3	2 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CNC[C@H](…`
ZINC5201838	0.647	345.3 Da LogP -6.55 TPSA 214.3	2 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CNC[C@@H]…`
ZINC5201839	0.647	345.3 Da LogP -6.55 TPSA 214.3	2 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CNC[C@H](…`
ZINC5201841	0.647	345.3 Da LogP -6.55 TPSA 214.3	2 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CNC[C@@H]…`
ZINC4403098	0.630	240.2 Da LogP -4.50 TPSA 150.8	1 viol.	✓ Clean	`OC[C@H](O)[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@…`
ZINC4403099	0.630	240.2 Da LogP -4.50 TPSA 150.8	1 viol.	✓ Clean	`OC[C@@H](O)[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@…`
ZINC4403100	0.630	240.2 Da LogP -4.50 TPSA 150.8	1 viol.	✓ Clean	`OC[C@H](O)[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@…`
ZINC4403101	0.630	240.2 Da LogP -4.50 TPSA 150.8	1 viol.	✓ Clean	`OC[C@@H](O)[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C…`
ZINC216185927	0.579	209.2 Da LogP -3.02 TPSA 104.4	✓ Ro5	✓ Clean	`CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC216186168	0.579	224.3 Da LogP -2.87 TPSA 101.2	✓ Ro5	✓ Clean	`C[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC25624721	0.579	209.2 Da LogP -3.02 TPSA 104.4	✓ Ro5	✓ Clean	`CN(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC25624980	0.579	224.3 Da LogP -2.87 TPSA 101.2	✓ Ro5	✓ Clean	`C[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC4566614	0.579	224.3 Da LogP -2.87 TPSA 101.2	✓ Ro5	✓ Clean	`C[N+](C)(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC255980408	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC255980409	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC255980410	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@H](O[C@@H]3…`
ZINC255980411	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC263584059	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]…`
ZINC263584060	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@@H](O)[C@H](…`
ZINC263584061	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2…`
ZINC4095690	0.577	282.2 Da LogP -4.12 TPSA 149.1	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@H](O)[C@H]…`
ZINC4095691	0.577	282.2 Da LogP -4.12 TPSA 149.1	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H…`
ZINC64622127	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H…`
ZINC78590548	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H…`
ZINC85546060	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@@H](O)[C@H](…`
ZINC82046958	0.567	300.3 Da LogP -5.78 TPSA 191.3	1 viol.	✓ Clean	`OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@…`
ZINC82046959	0.567	300.3 Da LogP -5.78 TPSA 191.3	1 viol.	✓ Clean	`OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@…`
ZINC4353162	0.548	224.2 Da LogP -3.21 TPSA 119.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C…`
ZINC4353163	0.548	224.2 Da LogP -3.21 TPSA 119.6	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[…`
ZINC4353164	0.548	224.2 Da LogP -3.21 TPSA 119.6	✓ Ro5	✓ Clean	`CO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C…`
ZINC4353165	0.548	224.2 Da LogP -3.21 TPSA 119.6	✓ Ro5	✓ Clean	`CO[C@@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[…`
ZINC5063411	0.531	208.2 Da LogP -2.18 TPSA 99.4	✓ Ro5	✓ Clean	`CCO[C@H]1O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]1O`

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.