Protein profile

KP13_02105

Alpha-ketoglutarate-dependent taurine dioxygenase

Genome: KpKP13

Gene: tauD AHE46105.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GIY0

Export view

Amino acids 283

Annotations 5

Features 7

PDB binders 11

Druggability 0.694

Overview

Basic information about this protein and its source genome.

Accession: KP13_02105
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: tauD AHE46105.1
Status: annotated
Amino acids: 283
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0046872 Binding to a metal ion. GO:0000908 Catalysis of the reaction: 2-oxoglutarate + O2 + taurine = aminoacetaldehyde + CO2 + succinate + sulfite. GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 60.727
DEG E-value: 9.18e-119
Localization: Cytoplasmic
ColabFold pLDDT: 96.53

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 0.694

Structure A0A0H3GIY0

Pocket Pocket 15

P2Rank 0.962

Structure A0A0H3GIY0

Pocket Pocket 1

ColabFold model

FPocket 0.277 · Pocket 6

P2Rank 0.849 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 94 / 4744 genomes with a hit

Normalized 0.02

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0046872 Binding to a metal ion.
GO:0000908 Catalysis of the reaction: 2-oxoglutarate + O2 + taurine = aminoacetaldehyde + CO2 + succinate + sulfite.
GO:0006790 The chemical reactions and pathways involving the nonmetallic element sulfur or compounds that contain sulfur, such as the amino acids methionine and cysteine or the tripeptide glutathione.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
6	281	PANTHER	PTHR30468	ALPHA-KETOGLUTARATE-DEPENDENT SULFONATE DIOXYGENASE
1	283	FunFam	G3DSA:3.60.130.10:FF:000002	Alpha-ketoglutarate-dependent taurine dioxygenase
1	283	Gene3D	G3DSA:3.60.130.10	-
1	283	InterPro	IPR042098	Taurine dioxygenase TauD-like superfamily
7	272	Pfam	PF02668	Taurine catabolism dioxygenase TauD, TfdA family
7	272	InterPro	IPR003819	TauD/TfdA-like domain
5	281	SUPERFAMILY	SSF51197	Clavaminate synthase-like

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...

Legend High Medium Low

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_A0A0H3GIY0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02105	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
15				0.694

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	29.47	0.931
2	10.9	0.585
3	2.74	0.083

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				0.277
5				0.211

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	9.08	0.486
2	6.26	0.314
3	2.88	0.091

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
AKG	1GQW	P37610	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
C26	1OIK	Q9WWU5	210.3 Da LogP 2.02 TPSA 63.6	✓ Ro5	✓ Clean	`CCCC[C@@H](CC)COS(=O)(=O)O`
CFA	6D3I	Q8KSC8	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)OCC(=O)O`
FTJ	6D3M	Q8KSC8	344.8 Da LogP 3.93 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl`
FTV	6D3H	Q8KSC8	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)Oc1ccc(cc1Cl)Cl`
O0D	5BKC	P83310	328.2 Da LogP 4.03 TPSA 68.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)Cl`
OGA	5BKE	Q89UC4	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
RCF	5BKD	P83310	301.3 Da LogP 3.34 TPSA 79.6	✓ Ro5	✓ Clean	`CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2F)C#N`
SIN	6EDH	P37610	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TAU	1GQW	P37610	125.1 Da LogP -1.17 TPSA 80.4	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)N`
VVO	6EDH	P37610	66.9 Da LogP -0.12 TPSA 17.1	✓ Ro5	✓ Clean	`O=[V+2]`

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
ZINC1484896	1.000	344.8 Da LogP 3.93 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O`
ZINC1680379	1.000	210.3 Da LogP 2.02 TPSA 63.6	✓ Ro5	✓ Clean	`CCCC[C@H](CC)COS(=O)(=O)O`
ZINC2015520	1.000	210.3 Da LogP 2.02 TPSA 63.6	✓ Ro5	✓ Clean	`CCCC[C@@H](CC)COS(=O)(=O)O`
ZINC56613	1.000	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O`
ZINC56614	1.000	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O`
ZINC57143	1.000	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Cl`
ZINC6020163	1.000	344.8 Da LogP 3.93 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)O`
ZINC1539116	0.907	344.8 Da LogP 3.93 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O`
ZINC1539117	0.907	344.8 Da LogP 3.93 TPSA 81.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O`
ZINC2530760	0.809	358.8 Da LogP 4.02 TPSA 70.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1`
ZINC118075337	0.788	347.6 Da LogP 4.90 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl`
ZINC1854181	0.776	372.8 Da LogP 4.41 TPSA 70.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1`
ZINC1854182	0.776	372.8 Da LogP 4.41 TPSA 70.5	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1`
ZINC3134441	0.758	233.1 Da LogP 3.35 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl`
ZINC3134442	0.758	233.1 Da LogP 3.35 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl`
ZINC393617	0.758	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)O`
ZINC393618	0.758	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)O`
ZINC142868	0.750	265.5 Da LogP 2.57 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Br`
ZINC5784649	0.743	278.1 Da LogP 1.57 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)COc1ccc(Cl)cc1Cl`
ZINC5105069	0.742	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1Cl`
ZINC256143	0.735	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O`
ZINC256144	0.735	214.6 Da LogP 2.50 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1O[C@H](C)C(=O)O`
ZINC5211276	0.730	327.2 Da LogP 4.64 TPSA 55.8	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O`
ZINC5211621	0.730	327.2 Da LogP 4.64 TPSA 55.8	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O`
ZINC150743	0.719	219.1 Da LogP 2.96 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)COc1ccc(Cl)cc1Cl`
ZINC1601873	0.719	260.6 Da LogP 1.27 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(OCC(=O)O)c(Cl)c1`
ZINC51195	0.719	220.1 Da LogP 1.86 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)COc1ccc(Cl)cc1Cl`
ZINC71250382	0.719	202.6 Da LogP 1.51 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(O)cc1Cl`
ZINC75880727	0.719	204.6 Da LogP 1.94 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1F`
ZINC85223864	0.719	202.6 Da LogP 1.51 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1O`
ZINC2516065	0.714	249.1 Da LogP 2.93 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl`
ZINC2526125	0.714	279.5 Da LogP 2.95 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)O`
ZINC2526134	0.714	218.6 Da LogP 2.33 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(F)cc1Cl)C(=O)O`
ZINC5175409	0.714	279.5 Da LogP 2.95 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Cl)cc1Br)C(=O)O`
ZINC5175410	0.714	279.5 Da LogP 2.95 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)O`
ZINC6020210	0.714	249.1 Da LogP 2.93 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl`
ZINC6249495	0.714	279.5 Da LogP 2.95 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Br)cc1Cl)C(=O)O`
ZINC6249496	0.714	218.6 Da LogP 2.33 TPSA 46.5	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(F)cc1Cl)C(=O)O`
ZINC1648579	0.711	306.1 Da LogP 2.35 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)O`
ZINC1648580	0.711	306.1 Da LogP 2.35 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)O`
ZINC1648581	0.711	306.1 Da LogP 2.35 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)O`
ZINC1648582	0.711	306.1 Da LogP 2.35 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C)C(=O)O`
ZINC2381584	0.706	357.4 Da LogP 4.60 TPSA 68.6	✓ Ro5	✓ Clean	`CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1`
ZINC5514036	0.706	357.4 Da LogP 4.60 TPSA 68.6	✓ Ro5	✓ Clean	`CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1`
ZINC1692356	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)O)c(Cl)c1`
ZINC1696211	0.697	249.1 Da LogP 3.24 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)CCCOc1ccc(Cl)cc1Cl`
ZINC1732199	0.697	312.5 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1I`
ZINC404797	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCC(=O)O`
ZINC64970	0.697	265.5 Da LogP 2.57 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Br)cc1Cl`
ZINC7604113	0.697	230.6 Da LogP 1.50 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(C(=O)O)cc1Cl`

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.