Protein profile

KP13_00799

Thioredoxin-2

Genome: KpKP13

Gene: trxC AHE43164.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRV0

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Amino acids 141

Annotations 1

Features 19

PDB binders 5

Druggability 0.268

Overview

Basic information about this protein and its source genome.

Accession: KP13_00799
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: trxC AHE43164.1
Status: annotated
Amino acids: 141
Structure source: AlphaFold + ColabFold

GO:0015035 Catalysis of the reaction: a protein with reduced sulfide groups = a protein with oxidized disulfide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.706
Human E-value: 1.68e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 86.232
DEG E-value: 1.58e-90
Localization: Cytoplasmic
ColabFold pLDDT: 93.83

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 0.268

Structure A0A0H3GRV0

Pocket Pocket 8

P2Rank

Structure A0A0H3GRV0

Pocket No pockets

ColabFold model

FPocket 0.319 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 102 / 4744 genomes with a hit

Normalized 0.022

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0015035 Catalysis of the reaction: a protein with reduced sulfide groups = a protein with oxidized disulfide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
14	140	ProSiteProfiles	PS51352	Thioredoxin domain profile.
14	140	InterPro	IPR013766	Thioredoxin domain
1	34	Gene3D	G3DSA:2.30.30.380	-
56	74	ProSitePatterns	PS00194	Thioredoxin family active site.
56	74	InterPro	IPR017937	Thioredoxin, conserved site
43	136	CDD	cd02947	TRX_family
63	72	PRINTS	PR00421	Thioredoxin family signature
55	63	PRINTS	PR00421	Thioredoxin family signature
103	114	PRINTS	PR00421	Thioredoxin family signature
25	138	SUPERFAMILY	SSF52833	Thioredoxin-like
25	138	InterPro	IPR036249	Thioredoxin-like superfamily
35	140	Gene3D	G3DSA:3.40.30.10	Glutaredoxin
40	137	PANTHER	PTHR45663	GEO12009P1
1	34	FunFam	G3DSA:2.30.30.380:FF:000002	Thioredoxin
38	136	Pfam	PF00085	Thioredoxin
38	136	InterPro	IPR013766	Thioredoxin domain
46	137	NCBIfam	TIGR01068	thioredoxin
46	137	InterPro	IPR005746	Thioredoxin
33	139	FunFam	G3DSA:3.40.30.10:FF:000001	Thioredoxin

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_A0A0H3GRV0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00799	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
8				0.268

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				0.319

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.

55 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
2CV	6H7N	P0AA25	379.5 Da LogP -0.62 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO…`
CAC	1NW2	P80579	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
EVU	6LUR	P0AA25	281.4 Da LogP 1.75 TPSA 58.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3`
FVK	6H7N	P0AA25	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)O`
PX5	3O6T	P9WG67	243.3 Da LogP 2.18 TPSA 50.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)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
ZINC111912619	1.000	365.5 Da LogP -1.01 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCC(=O)N(CCO)C[C@H](O)[C@H](O)[C@H](O)[C@…`
ZINC14880168	1.000	365.5 Da LogP -1.01 TPSA 141.7	1 viol.	✓ Clean	`CCCCCCCCC(=O)N(CCO)C[C@H](O)[C@H](O)[C@@H](O)[C…`
ZINC1532364	1.000	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1`
ZINC1532365	1.000	339.4 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(NCCNC[C@H](O)COc1ccc(O)cc1)N1CCOCC1`
ZINC9111	1.000	243.3 Da LogP 2.18 TPSA 50.2	✓ Ro5	✓ Clean	`O=C1C=CC(O)(c2nc3ccccc3s2)C=C1`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC100056640	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC100056652	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC104829077	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H]…`
ZINC169497114	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H…`
ZINC238808944	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H…`
ZINC238808945	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H…`
ZINC238809466	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC238809467	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@…`
ZINC248290074	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H]…`
ZINC38377620	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](…`
ZINC71788547	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H…`
ZINC71788549	0.675	349.5 Da LogP 0.02 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC71788557	0.675	321.4 Da LogP -0.76 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H]…`
ZINC71788568	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H]…`
ZINC71788570	0.675	335.4 Da LogP -0.37 TPSA 121.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H…`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1730216	0.639	231.3 Da LogP 1.16 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N(CCO)CCO`
ZINC38139837	0.639	287.4 Da LogP 2.72 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC82042140	0.639	343.6 Da LogP 4.28 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC85964494	0.639	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N(CCO)CCO`
ZINC95811693	0.639	259.4 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N(CCO)CCO`
ZINC20075557	0.636	205.3 Da LogP 0.08 TPSA 58.4	✓ Ro5	✓ Clean	`NCc1ccccc1N1CCNC(=O)C1`
ZINC19865395	0.628	205.3 Da LogP 0.08 TPSA 58.4	✓ Ro5	Alert	`NCc1ccc(N2CCNC(=O)C2)cc1`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC20469726	0.583	223.3 Da LogP 0.22 TPSA 58.4	✓ Ro5	✓ Clean	`NCc1ccc(N2CCNC(=O)C2)c(F)c1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC8585892	0.548	369.6 Da LogP 4.84 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO`
ZINC95866595	0.548	369.6 Da LogP 4.84 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)N(CCO)CCO`
ZINC22037964	0.536	280.4 Da LogP 0.35 TPSA 54.0	✓ Ro5	✓ Clean	`O[C@H](CNCCN1CCOCC1)COc1ccccc1`
ZINC22037967	0.536	280.4 Da LogP 0.35 TPSA 54.0	✓ Ro5	✓ Clean	`O[C@@H](CNCCN1CCOCC1)COc1ccccc1`
ZINC22149274	0.531	206.2 Da LogP -0.52 TPSA 71.2	✓ Ro5	✓ Clean	`NCc1ccc(N2CCNC(=O)C2)nc1`
ZINC6701759	0.527	280.3 Da LogP 1.12 TPSA 60.0	✓ Ro5	✓ Clean	`COc1ccc(OCCNC(=O)N2CCOCC2)cc1`
ZINC6936264	0.525	308.4 Da LogP 1.05 TPSA 54.0	✓ Ro5	✓ Clean	`Cc1ccc(OC[C@H](O)CNCCCN2CCOCC2)cc1`
ZINC6936267	0.525	308.4 Da LogP 1.05 TPSA 54.0	✓ Ro5	✓ Clean	`Cc1ccc(OC[C@@H](O)CNCCCN2CCOCC2)cc1`
ZINC111410696	0.525	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(C[C@@H](C)O)C[C@@H](C)O`
ZINC111410701	0.525	315.5 Da LogP 3.50 TPSA 60.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N(C[C@H](C)O)C[C@H](C)O`

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.