Protein profile

KP13_03499

Arylsulfatase

Genome: KpKP13

Gene: atsA AHE45875.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GKX6

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Amino acids 577

Annotations 3

Features 20

PDB binders 5

Druggability 0.784

Overview

Basic information about this protein and its source genome.

Accession: KP13_03499
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: atsA AHE45875.1
Status: annotated
Amino acids: 577
Structure source: AlphaFold + ColabFold

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:0004065 Catalysis of the reaction: a phenol sulfate + H2O = a phenol + sulfate. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.379
Human E-value: 1.43e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 91.68

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 0.784

Structure A0A0H3GKX6

Pocket Pocket 1

P2Rank 0.951

Structure A0A0H3GKX6

Pocket Pocket 1

ColabFold model

FPocket 0.966 · Pocket 1

P2Rank 0.964 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 10 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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:0004065 Catalysis of the reaction: a phenol sulfate + H2O = a phenol + sulfate.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
24	510	CDD	cd16025	PAS_like
11	533	PANTHER	PTHR42693	ARYLSULFATASE FAMILY MEMBER
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
21	577	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
26	428	Pfam	PF00884	Sulfatase
26	428	InterPro	IPR000917	Sulfatase, N-terminal
24	532	SUPERFAMILY	SSF53649	Alkaline phosphatase-like
24	532	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
124	134	ProSitePatterns	PS00149	Sulfatases signature 2.
124	134	InterPro	IPR024607	Sulfatase, conserved site
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
459	542	Gene3D	G3DSA:3.30.1120.10	-
23	456	Gene3D	G3DSA:3.40.720.10	Alkaline Phosphatase, subunit A
23	456	InterPro	IPR017850	Alkaline-phosphatase-like, core domain superfamily
1	20	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
70	82	ProSitePatterns	PS00523	Sulfatases signature 1.
70	82	InterPro	IPR024607	Sulfatase, conserved site
7	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

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_A0A0H3GKX6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03499	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
1				0.784
2				0.298

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	29.49	0.931
2	2.05	0.045
3	1.99	0.043
4	1.68	0.029
5	1.61	0.026

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
1				0.966

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	36.23	0.955
2	4.08	0.164
3	1.69	0.029
4	1.5	0.021
5	1.36	0.016

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.

57 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
62Y	4CXU	P51691	313.1 Da LogP 3.34 TPSA 46.5	✓ Ro5	✓ Clean	`c1ccc(cc1)P(=O)(O)Oc2cccc(c2)Br`
CHT	6G60	O69787	104.2 Da LogP -0.32 TPSA 20.2	✓ Ro5	✓ Clean	`C[N+](C)(C)CCO`
DDZ	6G60	O69787	121.1 Da LogP -2.29 TPSA 103.8	✓ Ro5	✓ Clean	`[C@H](C(O)O)(C(=O)O)N`
NH4	4CYS	P51691	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
SV7	4CXS	P51691	158.1 Da LogP 0.49 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)P(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL283560	P51691	6.89	218.2 Da LogP 0.18 TPSA 112.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc([N+](=O)[O-])c1`
DME	P15289	—	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`

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
ZINC1530808	1.000	202.4 Da LogP 1.96 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCC[N+](C)(C)C`
ZINC1532339	1.000	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`
ZINC1730254	1.000	216.4 Da LogP 2.35 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCC[N+](C)(C)C`
ZINC1730255	1.000	230.4 Da LogP 2.74 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCC[N+](C)(C)C`
ZINC1730256	1.000	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCC[N+](C)(C)C`
ZINC1673414	0.733	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)C`
ZINC1700269	0.733	200.4 Da LogP 3.83 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)C`
ZINC2566335	0.706	238.1 Da LogP -0.71 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccc(P(=O)(O)O)cc1`
ZINC40880076	0.688	246.5 Da LogP 4.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCCCS`
ZINC1621972	0.677	234.2 Da LogP 2.58 TPSA 46.5	✓ Ro5	✓ Clean	`O=[P@](O)(Oc1ccccc1)c1ccccc1`
ZINC20095926	0.677	260.2 Da LogP 3.30 TPSA 95.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC145086558	0.650	238.1 Da LogP -0.71 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)c1cccc(P(=O)(O)O)c1`
ZINC1599347	0.649	279.3 Da LogP 2.36 TPSA 86.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccccc2)c1`
ZINC13440981	0.636	218.2 Da LogP 0.18 TPSA 112.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1`
ZINC1725599	0.625	250.2 Da LogP 2.28 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccc(Oc2ccccc2)cc1`
ZINC1667490	0.618	215.2 Da LogP 3.39 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccccc2)c1`
ZINC1867065	0.615	293.3 Da LogP 2.67 TPSA 86.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1`
ZINC195784618	0.611	216.5 Da LogP 3.59 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCC[Si](C)(C)C`
ZINC15415840	0.600	286.3 Da LogP 1.70 TPSA 89.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCCCC2)c1`
ZINC1677207	0.600	260.2 Da LogP 3.30 TPSA 95.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Oc2cccc([N+](=O)[O-])c2)cc1`
ZINC1870275	0.600	314.2 Da LogP 0.96 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)c1ccc(-c2ccc(P(=O)(O)O)cc2)cc1`
ZINC1569727	0.593	202.3 Da LogP -0.05 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC1569728	0.593	202.3 Da LogP -0.05 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC1569729	0.593	202.3 Da LogP -0.05 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC1569730	0.593	202.3 Da LogP -0.05 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC1600154	0.591	310.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	✓ Clean	`O=[P@](O)(CC[P@](=O)(O)c1ccccc1)c1ccccc1`
ZINC295906	0.591	296.2 Da LogP 2.14 TPSA 74.6	✓ Ro5	✓ Clean	`O=[P@](O)(C[P@](=O)(O)c1ccccc1)c1ccccc1`
ZINC8034715	0.591	298.2 Da LogP 2.02 TPSA 83.8	✓ Ro5	✓ Clean	`O=[P@](O)(O[P@](=O)(O)c1ccccc1)c1ccccc1`
ZINC2522597	0.586	246.3 Da LogP -0.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O`
ZINC16091748	0.585	338.3 Da LogP 2.58 TPSA 129.7	✓ Ro5	✓ Clean	`Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1cccc([N+](=O…`
ZINC25398729	0.585	338.3 Da LogP 1.70 TPSA 121.8	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1`
ZINC60377679	0.585	273.3 Da LogP 2.35 TPSA 86.5	✓ Ro5	✓ Clean	`CC(C)CCS(=O)(=O)Oc1cccc([N+](=O)[O-])c1`
ZINC112977758	0.579	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCC[N+](C)(C)CCC[N+](C)(C)C`
ZINC1532219	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC1532220	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O`
ZINC1532221	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC1532222	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC1704133	0.571	304.3 Da LogP 2.96 TPSA 104.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OCCOc2cccc([N+](=O)[O-])c2)c1`
ZINC4262218	0.571	202.2 Da LogP 0.24 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc([N+](=O)[O-])c1`
ZINC7616193	0.571	288.3 Da LogP 0.55 TPSA 99.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OS(=O)(=O)N2CCOCC2)c1`
ZINC100172862	0.568	305.2 Da LogP 3.20 TPSA 138.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2c([N+](=O)[O-])cccc2[N+](…`
ZINC141670423	0.568	229.2 Da LogP 3.70 TPSA 52.4	✓ Ro5	✓ Clean	`Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1`
ZINC2065201	0.568	480.4 Da LogP 3.04 TPSA 173.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3…`
ZINC261493776	0.568	233.2 Da LogP 3.53 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2cccc(F)c2)c1`
ZINC1591869	0.565	202.1 Da LogP 0.19 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(=O)(O)O)cc1`
ZINC16091754	0.558	315.3 Da LogP 2.64 TPSA 86.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OS(=O)(=O)c2ccc(F)cc2F)c1`
ZINC69871241	0.558	323.3 Da LogP 2.51 TPSA 95.7	✓ Ro5	✓ Clean	`COc1cccc(CS(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1`
ZINC1704134	0.556	318.3 Da LogP 3.35 TPSA 104.7	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(OCCCOc2cccc([N+](=O)[O-])c2)…`
ZINC1870276	0.556	250.2 Da LogP 2.28 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)c1cccc(Oc2ccccc2)c1`
ZINC137500004	0.553	249.7 Da LogP 4.04 TPSA 52.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cccc(Oc2ccc(Cl)cc2)c1`

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.