Protein profile

VK055_3565

sulfatase family protein

Genome: KpATCC43816

Gene: AIK82121.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUK1

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Amino acids 551

Annotations 7

Features 27

PDB binders 4

Druggability 0.929

Overview

Basic information about this protein and its source genome.

Accession: VK055_3565
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82121.1
Status: annotated
Amino acids: 551
Structure source: AlphaFold + ColabFold

GO:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor). GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0008484 Catalysis of the reaction: RSO-R' + H2O = RSOOH + R'H. This reaction is the hydrolysis of a sulfuric ester bond, an ester formed from sulfuric acid, O=SO(OH)2. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0043838 Catalysis of the reaction: Kdo2-lipid A + phosphatidylethanolamine = phosphoethanolamine-Kdo2-lipid A + diacylglycerol. GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.

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 (%): 26.257
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.36

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 0.929

Structure A0A0H3GUK1

Pocket Pocket 5

P2Rank 0.947

Structure A0A0H3GUK1

Pocket Pocket 1

ColabFold model

FPocket 0.631 · Pocket 35

P2Rank 0.662 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 98 / 4744 genomes with a hit

Normalized 0.021

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

GO:0016772 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to another (acceptor).
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0008484 Catalysis of the reaction: RSO-R' + H2O = RSOOH + R'H. This reaction is the hydrolysis of a sulfuric ester bond, an ester formed from sulfuric acid, O=SO(OH)2.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0043838 Catalysis of the reaction: Kdo2-lipid A + phosphatidylethanolamine = phosphoethanolamine-Kdo2-lipid A + diacylglycerol.
GO:0009245 The chemical reactions and pathways resulting in the formation of lipid A, the glycolipid group of bacterial lipopolysaccharides, consisting of four to six fatty acyl chains linked to two glucosamine residues. Further modifications of the backbone are common.
GO:0009244 The chemical reactions and pathways resulting in the formation of the core region of bacterial lipopolysaccharides, which contains ten saccharide residues.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
52	164	Pfam	PF08019	Phosphoethanolamine transferase EptA/EptB
52	164	InterPro	IPR012549	Phosphoethanolamine transferase, N-terminal
94	112	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
112	134	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
7	24	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
229	538	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
229	538	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
113	133	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
40	62	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	153	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
67	93	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	35	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
154	172	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
240	534	CDD	cd16017	LptA
7	25	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
173	551	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
36	60	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	547	PANTHER	PTHR30443	INNER MEMBRANE PROTEIN
1	547	InterPro	IPR040423	Phosphoethanolamine transferase
244	537	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
244	537	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
244	533	Pfam	PF00884	Sulfatase
244	533	InterPro	IPR000917	Sulfatase, N-terminal
61	66	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
155	172	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	6	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
75	97	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GUK1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3565	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
5				0.929
38				0.465
1				0.321
20				0.296

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	27.99	0.923
2	8.95	0.479
3	3.76	0.145
4	3.61	0.135
5	2.87	0.09

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
35				0.631

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	11.47	0.612
2	8.71	0.466
3	5.24	0.245
4	4.04	0.162
5	3.06	0.101

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.

35 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
3EP	6LI6	A0A0R6L508	118.2 Da LogP 2.53 TPSA 0.0	✓ Ro5	✓ Clean	`CCP(CC)CC`
DDQ	4KAV	Q7DD94	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ETA	5YLE	A0A0R6L508	61.1 Da LogP -1.06 TPSA 46.2	✓ Ro5	✓ Clean	`C(CO)N`
LXC	5ZJV	A0A0R6L508	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
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-]`
ZINC2560584	0.636	206.2 Da LogP 4.03 TPSA 0.0	✓ Ro5	✓ Clean	`CCP(CC)CCP(CC)CC`
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`
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](…`
ZINC100991279	0.548	314.5 Da LogP 4.38 TPSA 52.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)NCCCC[N+](C)(C)[O-]`
ZINC1670600	0.545	201.4 Da LogP 3.08 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)N`
ZINC59314569	0.545	229.4 Da LogP 3.86 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)N`
ZINC2559890	0.538	220.3 Da LogP 4.42 TPSA 0.0	✓ Ro5	✓ Clean	`CCP(CC)CCCP(CC)CC`
ZINC163821152	0.516	272.4 Da LogP 3.21 TPSA 52.2	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]`
ZINC53683257	0.516	300.5 Da LogP 3.99 TPSA 52.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]`
ZINC100082001	0.500	312.3 Da LogP -5.37 TPSA 180.3	1 viol.	✓ Clean	`O[C@@H]1[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O…`
ZINC112977758	0.500	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCC[N+](C)(C)CCC[N+](C)(C)C`
ZINC2385445	0.500	201.4 Da LogP 2.84 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCO`
ZINC25722093	0.500	281.3 Da LogP -4.55 TPSA 151.9	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](N[C@@H]2OC[C@@H](O)[C@H…`
ZINC2900787	0.500	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCC[N+](CC)(CC)CC`
ZINC34196183	0.500	229.4 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCO`

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.